Daily Papers

Fine-grained action annotations can support skill reuse and compositional generalization in robot policies. However, robot datasets typically provide task-level instructions without subtask annotations. Although some include subtask labels, inconsistent formats and conventions hinder cross-source joint training. We propose RoboAtom-Data, which adds unified, time-aligned atomic-action annotations to existing data from multiple sources, covering 1.45 million trajectories, 6.88 million skill-labeled segments, and 16,882.1 hours. Our pipeline combines a unified protocol, large-scale manual annotation, propagation across repeated executions with the same ordered skill sequence, and multi-stage quality control. We evaluate the dataset through automatic atomic-action annotation and robot control. We construct RoboAtom-Bench to standardize evaluation of skill recognition and temporal boundary localization. Trained on the annotated data, RoboAtom-Anno achieves better automatic annotation performance than all evaluated open- and closed-source models on both RoboAtom-Bench and the external WGO-Bench. For robot control, atomic-action supervision paired with hierarchical execution improves task success over task-level baselines on LIBERO-Long, LIBERO-Plus, and RoboTwin. We will release the data, benchmark, model, and construction pipeline to support further research on skill-level robot learning.

Most benchmarks for studying surgical interventions focus on a specific challenge instead of leveraging the intrinsic complementarity among different tasks. In this work, we present a new experimental framework towards holistic surgical scene understanding. First, we introduce the Phase, Step, Instrument, and Atomic Visual Action recognition (PSI-AVA) Dataset. PSI-AVA includes annotations for both long-term (Phase and Step recognition) and short-term reasoning (Instrument detection and novel Atomic Action recognition) in robot-assisted radical prostatectomy videos. Second, we present Transformers for Action, Phase, Instrument, and steps Recognition (TAPIR) as a strong baseline for surgical scene understanding. TAPIR leverages our dataset's multi-level annotations as it benefits from the learned representation on the instrument detection task to improve its classification capacity. Our experimental results in both PSI-AVA and other publicly available databases demonstrate the adequacy of our framework to spur future research on holistic surgical scene understanding.

Human motion generation from text prompts has made remarkable progress in recent years. However, existing methods primarily rely on either sequence-level or action-level descriptions due to the absence of fine-grained, part-level motion annotations. This limits their controllability over individual body parts. In this work, we construct a high-quality motion dataset with atomic, temporally-aware part-level text annotations, leveraging the reasoning capabilities of large language models (LLMs). Unlike prior datasets that either provide synchronized part captions with fixed time segments or rely solely on global sequence labels, our dataset captures asynchronous and semantically distinct part movements at fine temporal resolution. Based on this dataset, we introduce a diffusion-based part-aware motion generation framework, namely FrankenMotion, where each body part is guided by its own temporally-structured textual prompt. This is, to our knowledge, the first work to provide atomic, temporally-aware part-level motion annotations and have a model that allows motion generation with both spatial (body part) and temporal (atomic action) control. Experiments demonstrate that FrankenMotion outperforms all previous baseline models adapted and retrained for our setting, and our model can compose motions unseen during training. Our code and dataset will be publicly available upon publication.

This paper introduces a video dataset of spatio-temporally localized Atomic Visual Actions (AVA). The AVA dataset densely annotates 80 atomic visual actions in 430 15-minute video clips, where actions are localized in space and time, resulting in 1.58M action labels with multiple labels per person occurring frequently. The key characteristics of our dataset are: (1) the definition of atomic visual actions, rather than composite actions; (2) precise spatio-temporal annotations with possibly multiple annotations for each person; (3) exhaustive annotation of these atomic actions over 15-minute video clips; (4) people temporally linked across consecutive segments; and (5) using movies to gather a varied set of action representations. This departs from existing datasets for spatio-temporal action recognition, which typically provide sparse annotations for composite actions in short video clips. We will release the dataset publicly. AVA, with its realistic scene and action complexity, exposes the intrinsic difficulty of action recognition. To benchmark this, we present a novel approach for action localization that builds upon the current state-of-the-art methods, and demonstrates better performance on JHMDB and UCF101-24 categories. While setting a new state of the art on existing datasets, the overall results on AVA are low at 15.6% mAP, underscoring the need for developing new approaches for video understanding.

The availability of large-scale video action understanding datasets has facilitated advances in the interpretation of visual scenes containing people. However, learning to recognise human actions and their social interactions in an unconstrained real-world environment comprising numerous people, with potentially highly unbalanced and long-tailed distributed action labels from a stream of sensory data captured from a mobile robot platform remains a significant challenge, not least owing to the lack of a reflective large-scale dataset. In this paper, we introduce JRDB-Act, as an extension of the existing JRDB, which is captured by a social mobile manipulator and reflects a real distribution of human daily-life actions in a university campus environment. JRDB-Act has been densely annotated with atomic actions, comprises over 2.8M action labels, constituting a large-scale spatio-temporal action detection dataset. Each human bounding box is labeled with one pose-based action label and multiple~(optional) interaction-based action labels. Moreover JRDB-Act provides social group annotation, conducive to the task of grouping individuals based on their interactions in the scene to infer their social activities~(common activities in each social group). Each annotated label in JRDB-Act is tagged with the annotators' confidence level which contributes to the development of reliable evaluation strategies. In order to demonstrate how one can effectively utilise such annotations, we develop an end-to-end trainable pipeline to learn and infer these tasks, i.e. individual action and social group detection. The data and the evaluation code is publicly available at https://jrdb.erc.monash.edu/.

World Action Models (WAMs) typically adapt video foundation models to robotic control through joint video and action prediction. However, task-level instructions may leave the next physical interaction underspecified, requiring semantic grounding and state-dependent motion selection. To this end, we introduce Atomic-WAM, an understand-then-execute framework that connects task reasoning to action generation through atomic-motion descriptions. Specifically, a vision-language reasoner describes the next local motion from the task instruction and visual context, guiding a WAM to predict future video and an action chunk. Furthermore, an automatic annotation pipeline curates temporally aligned, contact-enriched supervision from multi-view DROID demonstrations. To make atomic-motion predictions executable by the WAM, we post-train the reasoner with Execution-Grounded GRPO (EG-GRPO). With the WAM fixed, EG-GRPO adapts the reasoner through rewards for motion appropriateness and execution success. Finally, Atomic-WAM achieves 39.6% task success under default instructions and 31.6% under vague instructions in a real-to-sim evaluation on RoboLab. Project page: https://ssj9596.github.io/Atomic-WAM-project

We introduce IMPACT, a synchronized five-view RGB-D dataset for deployment-oriented industrial procedural understanding, built around real assembly and disassembly of a commercial angle grinder with professional-grade tools. To our knowledge, IMPACT is the first real industrial assembly benchmark that jointly provides synchronized ego-exo RGB-D capture, decoupled bimanual annotation, compliance-aware state tracking, and explicit anomaly--recovery supervision within a single real industrial workflow. It comprises 112 trials from 13 participants totaling 39.5 hours, with multi-route execution governed by a partial-order prerequisite graph, a six-category anomaly taxonomy, and operator cognitive load measured via NASA-TLX. The annotation hierarchy links hand-specific atomic actions to coarse procedural steps, component assembly states, and per-hand compliance phases, with synchronized null spans across views to decouple perceptual limitations from algorithmic failure. Systematic baselines reveal fundamental limitations that remain invisible to single-task benchmarks, particularly under realistic deployment conditions that involve incomplete observations, flexible execution paths, and corrective behavior. The full dataset, annotations, and evaluation code are available at https://github.com/Kratos-Wen/IMPACT.

Vision-Language-Action (VLA) models are increasingly expected to not only complete robot tasks, but also follow human instructions about how those tasks should be executed. However, existing robot datasets usually pair trajectories with coarse goal-level language, leaving execution-critical details such as active arm, approach direction, and contact region unspecified. This limits steerable policy learning and robotic video understanding. We introduce FineVLA, an open framework for action-aligned fine-grained VLA supervision. The framework includes: (1) a data construction tool that unifies 972,247 trajectories across 85K tasks from 10 open-source robot datasets and builds FineVLA-Data, a human-verified dataset of 47,159 fine-grained trajectories; (2) a held-out benchmark with 500 videos, 10,816 atomic facts, and 1,030 VQA questions; (3) a robotics-specialized VLM annotator for scalable fine-grained annotation; and (4) a steerable VLA policy trained with controlled mixtures of fine-grained and raw goal-level instructions. Our experiments yield three findings. First, fine-grained supervision does not sacrifice goal-level success: FG-only improves over Raw-only by +1.4 to +8.1 success-rate points across settings. Second, fine-grained and raw instructions are complementary, following a consistent inverted-U trend peaking at FG:Raw = 1:2 to 1:1. The best mixed setting reaches 86.8%/82.5% in RoboTwin simulation and 62.7/100 in real-world dual-arm manipulation (vs. 49.9 Raw-only). Third, fine-grained supervision improves steerable control: the largest real-world gains appear on pose (+23), color (+18), and approach direction (+18)--factors where goal-level instructions provide no guidance. Overall, fine-grained language should augment goal-level instructions: specifying how to execute alongside what to achieve. Project page: https://finevla.xlang.ai/

Language-guided human motion synthesis has been a challenging task due to the inherent complexity and diversity of human behaviors. Previous methods face limitations in generalization to novel actions, often resulting in unrealistic or incoherent motion sequences. In this paper, we propose ATOM (ATomic mOtion Modeling) to mitigate this problem, by decomposing actions into atomic actions, and employing a curriculum learning strategy to learn atomic action composition. First, we disentangle complex human motions into a set of atomic actions during learning, and then assemble novel actions using the learned atomic actions, which offers better adaptability to new actions. Moreover, we introduce a curriculum learning training strategy that leverages masked motion modeling with a gradual increase in the mask ratio, and thus facilitates atomic action assembly. This approach mitigates the overfitting problem commonly encountered in previous methods while enforcing the model to learn better motion representations. We demonstrate the effectiveness of ATOM through extensive experiments, including text-to-motion and action-to-motion synthesis tasks. We further illustrate its superiority in synthesizing plausible and coherent text-guided human motion sequences.

For robotic manipulation, existing robotics datasets and simulation benchmarks predominantly cater to robot-arm platforms. However, for humanoid robots equipped with dual arms and dexterous hands, simulation tasks and high-quality demonstrations are notably lacking. Bimanual dexterous manipulation is inherently more complex, as it requires coordinated arm movements and hand operations, making autonomous data collection challenging. This paper presents HumanoidGen, an automated task creation and demonstration collection framework that leverages atomic dexterous operations and LLM reasoning to generate relational constraints. Specifically, we provide spatial annotations for both assets and dexterous hands based on the atomic operations, and perform an LLM planner to generate a chain of actionable spatial constraints for arm movements based on object affordances and scenes. To further improve planning ability, we employ a variant of Monte Carlo tree search to enhance LLM reasoning for long-horizon tasks and insufficient annotation. In experiments, we create a novel benchmark with augmented scenarios to evaluate the quality of the collected data. The results show that the performance of the 2D and 3D diffusion policies can scale with the generated dataset. Project page is https://openhumanoidgen.github.io.

Computer end users have spent billions of hours completing daily tasks like tabular data processing and project timeline scheduling. Most of these tasks are repetitive and error-prone, yet most end users lack the skill to automate these burdensome works. With the advent of large language models (LLMs), directing software with natural language user requests become a reachable goal. In this work, we propose a SheetCopilot agent that takes natural language task and control spreadsheet to fulfill the requirements. We propose a set of atomic actions as an abstraction of spreadsheet software functionalities. We further design a state machine-based task planning framework for LLMs to robustly interact with spreadsheets. We curate a representative dataset containing 221 spreadsheet control tasks and establish a fully automated evaluation pipeline for rigorously benchmarking the ability of LLMs in software control tasks. Our SheetCopilot correctly completes 44.3\% of tasks for a single generation, outperforming the strong code generation baseline by a wide margin. Our project page:https://sheetcopilot.github.io/.

Understanding and interpreting human actions is a long-standing challenge and a critical indicator of perception in artificial intelligence. However, a few imperative components of daily human activities are largely missed in prior literature, including the goal-directed actions, concurrent multi-tasks, and collaborations among multi-agents. We introduce the LEMMA dataset to provide a single home to address these missing dimensions with meticulously designed settings, wherein the number of tasks and agents varies to highlight different learning objectives. We densely annotate the atomic-actions with human-object interactions to provide ground-truths of the compositionality, scheduling, and assignment of daily activities. We further devise challenging compositional action recognition and action/task anticipation benchmarks with baseline models to measure the capability of compositional action understanding and temporal reasoning. We hope this effort would drive the machine vision community to examine goal-directed human activities and further study the task scheduling and assignment in the real world.

Agent skills adapt frozen models through editable external instructions. Revising several rules at once makes changes difficult to inspect, while judging each local edit only by its immediate score can discard useful intermediate states. We introduce AtomSearch, which keeps revision actions local while using subsequent skill states to guide search. Contrastive atomic editing links each primitive rule edit to failed and successful executions, a behavioral hypothesis, and an intended scope. Skill-State Tree Search (STS) evaluates short edit compositions and selectively retains them as executable states that can be revisited and extended. Outcome memory supplies later proposals with observed repair and regression statistics. We evaluate AtomSearch across four tasks and five target models. With deepseek-v4-flash, it exceeds SkillOpt on three of four tasks, including a 9.68-percentage-point gain on LiveMathematicianBench, and SkillOpt's final skills contain 2.3-19.7 times as many characters. In 67% of completed searches, the best validation state passes through an ancestor that was not highest-scoring at its depth. These results show how local rule edits can support the exploration of useful revision paths and yield compact skills, with additional offline evaluations used to explore alternative states.

In this paper, we address the challenging task of multimodal mathematical reasoning by incorporating the ability of ``slow thinking" into multimodal large language models (MLLMs). Contrary to existing methods that rely on direct or fast thinking, our key idea is to construct long chains of thought (CoT) consisting of atomic actions in a step-by-step manner, guiding MLLMs to perform complex reasoning. To this end, we design a novel AtomThink framework composed of three key modules: (i) a CoT annotation engine that automatically generates high-quality CoT annotations to address the lack of high-quality visual mathematical data; (ii) an atomic step fine-tuning strategy that jointly optimizes an MLLM and a policy reward model (PRM) for step-wise reasoning; and (iii) four different search strategies that can be applied with the PRM to complete reasoning. Additionally, we propose AtomMATH, a large-scale multimodal dataset of long CoTs, and an atomic capability evaluation metric for mathematical tasks. Extensive experimental results show that the proposed AtomThink significantly improves the performance of baseline MLLMs, achieving approximately 50\% relative accuracy gains on MathVista and 120\% on MathVerse. To support the advancement of multimodal slow-thinking models, we will make our code and dataset publicly available on https://github.com/Quinn777/AtomThink.

In the development of science, accurate and reproducible documentation of the experimental process is crucial. Automatic recognition of the actions in experiments from videos would help experimenters by complementing the recording of experiments. Towards this goal, we propose FineBio, a new fine-grained video dataset of people performing biological experiments. The dataset consists of multi-view videos of 32 participants performing mock biological experiments with a total duration of 14.5 hours. One experiment forms a hierarchical structure, where a protocol consists of several steps, each further decomposed into a set of atomic operations. The uniqueness of biological experiments is that while they require strict adherence to steps described in each protocol, there is freedom in the order of atomic operations. We provide hierarchical annotation on protocols, steps, atomic operations, object locations, and their manipulation states, providing new challenges for structured activity understanding and hand-object interaction recognition. To find out challenges on activity understanding in biological experiments, we introduce baseline models and results on four different tasks, including (i) step segmentation, (ii) atomic operation detection (iii) object detection, and (iv) manipulated/affected object detection. Dataset and code are available from https://github.com/aistairc/FineBio.

We introduce a new task called Referring Atomic Video Action Recognition (RAVAR), aimed at identifying atomic actions of a particular person based on a textual description and the video data of this person. This task differs from traditional action recognition and localization, where predictions are delivered for all present individuals. In contrast, we focus on recognizing the correct atomic action of a specific individual, guided by text. To explore this task, we present the RefAVA dataset, containing 36,630 instances with manually annotated textual descriptions of the individuals. To establish a strong initial benchmark, we implement and validate baselines from various domains, e.g., atomic action localization, video question answering, and text-video retrieval. Since these existing methods underperform on RAVAR, we introduce RefAtomNet -- a novel cross-stream attention-driven method specialized for the unique challenges of RAVAR: the need to interpret a textual referring expression for the targeted individual, utilize this reference to guide the spatial localization and harvest the prediction of the atomic actions for the referring person. The key ingredients are: (1) a multi-stream architecture that connects video, text, and a new location-semantic stream, and (2) cross-stream agent attention fusion and agent token fusion which amplify the most relevant information across these streams and consistently surpasses standard attention-based fusion on RAVAR. Extensive experiments demonstrate the effectiveness of RefAtomNet and its building blocks for recognizing the action of the described individual. The dataset and code will be made publicly available at https://github.com/KPeng9510/RAVAR.

Frontier LLMs can navigate complex websites, but their cost and reliance on third-party APIs make local deployment impractical. We introduce Agent-as-Annotators, a framework that structures synthetic trajectory generation for web agents by analogy to human annotation roles, replacing the Task Designer, Annotator, and Supervisor with modular LLM components. Using Gemini 3 Pro as teacher, we generate 3,000 trajectories across six web environments and fine-tune a 9B-parameter student with pure supervised learning on the 2,322 that pass quality filtering. The resulting model achieves 41.5% on WebArena, surpassing closed-source models such as Claude 3.5 Sonnet (36.0%) and GPT-4o (31.5%) under the same evaluation protocol, and nearly doubling the previous best open-weight result (Go-Browse, 21.7%). Capabilities transfer to unseen environments, with an 18.2 percentage point gain on WorkArena L1 (an enterprise platform never seen during training) and consistent improvements across three additional benchmarks. Ablations confirm that each pipeline component contributes meaningfully, with Judge filtering, evaluation hints, and reasoning traces each accounting for measurable gains. These results demonstrate that structured trajectory synthesis from a single frontier teacher is sufficient to produce competitive, locally deployable web agents. Project page: https://agent-as-annotators.github.io

Recently, text-to-motion models have opened new possibilities for creating realistic human motion with greater efficiency and flexibility. However, aligning motion generation with event-level textual descriptions presents unique challenges due to the complex relationship between textual prompts and desired motion outcomes. To address this, we introduce AToM, a framework that enhances the alignment between generated motion and text prompts by leveraging reward from GPT-4Vision. AToM comprises three main stages: Firstly, we construct a dataset MotionPrefer that pairs three types of event-level textual prompts with generated motions, which cover the integrity, temporal relationship and frequency of motion. Secondly, we design a paradigm that utilizes GPT-4Vision for detailed motion annotation, including visual data formatting, task-specific instructions and scoring rules for each sub-task. Finally, we fine-tune an existing text-to-motion model using reinforcement learning guided by this paradigm. Experimental results demonstrate that AToM significantly improves the event-level alignment quality of text-to-motion generation.

Multi-arm collaboration is becoming a core capability in embodied manipulation. Recent vision-language-action (VLA) models integrate perception, language, and control, but most represent language as a single global instruction and do not provide an explicit mechanism for assigning and composing arm-specific behaviors. This design limits transfer to collaboration patterns that differ from those observed during training. We present MA-VLA, a unified framework for multi-arm collaboration via atomic action assignment. MA-VLA decomposes cooperative behavior into mid-level atomic prompts and allocates them to individual arms, enabling explicit subgoal specification and compositional reuse across tasks. To reduce reliance on fixed execution roles, we introduce Arm Shuffle, a training-time permutation of the observation, state, and assigned atomic prompts for each arm. This permutation enforces role-agnostic instruction following and supports recomposition into unseen coordination patterns, which we term multi-arm compositional generalization. We also construct a benchmark in which test-time collaboration patterns are absent in training set. Across simulation and real-world evaluations, prior state-of-the-art VLAs largely fail under these unseen collaborations, while MA-VLA consistently succeeds. These results indicate that structured, per-arm atomic action assignment offers a practical route to scalable generalization in multi-arm embodied systems. Code, models, and data are available at https://github.com/zhangzaibin/future-robots

Generalist manipulation policies are increasingly presented as foundation models for robotic control, but their real-world generalization remains difficult to diagnose. A policy may succeed on demonstrated tasks while still failing to execute fine-grained atomic skills or recombine learned skills in new task structures. We introduce ATOM-Bench, a real-world benchmark for evaluating both atomic skills and compositional generalization in manipulation policies. ATOM-Bench factorizes tabletop manipulation into motor atoms and instruction atoms, and contains 30 atomic tasks and 24 held-out compositional tasks across paired single-arm and dual-arm robot tracks. We collect 3,000 human demonstrations for atomic fine-tuning and release both the demonstration data and evaluation rollout data to support reproducible real-world evaluation. Policies are fine-tuned on atomic tasks and evaluated on both atomic skill acquisition and held-out compositional tasks. We further introduce Atomic Score (AS) and Compositional Failure Share (CFS) to distinguish failures caused by weak atomic skills from failures caused by limited compositional reuse. Through 2,700 physical rollouts on five representative manipulation policies, we find that current policies can acquire simple instruction-grounding skills, but still struggle with fine-grained motor atoms, counting, and logical filtering. More importantly, strong atomic performance does not reliably transfer to held-out compositional tasks. ATOM-Bench provides a diagnostic testbed for studying whether failures arise from weak motor execution, poor instruction grounding, or limited compositional reuse.

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

Coding agents can be guided with instruction files in a repository. We examine this emerging practice through a census of popular, active GitHub repositories in thirteen languages, treating each repository's root AGENTS.md and CLAUDE.md as one instruction set. Agent instructions appear in of repositories and of the most-starred; where both files exist, CLAUDE.md usually points to AGENTS.md. We analyse statements using model-assisted annotation and human review. The annotations reveal a practical mix of project knowledge and rules about code, building and workflow. Collaboration rules name concrete requirements, from test plans to commit formats, yet of directives give no reason. Projects disagree on AI attribution: commit-message rules more often prohibit it than require it, while pull-request rules more often require disclosure. A third of instruction sets have a generator-associated signature, a tool-inserted block, shared text or an AI-marked creation commit; four in five are edited after creation. Prespecified tests associate repository popularity with rules on pull requests and AI contributions. Exploratory analyses link activity to process-oriented content and show that LLM and agent projects are over-represented among adopters. The models agree much more closely with each other than with the human reviewer's topic assignments, a caution for automated annotation. We release the annotations, taxonomies and pointers to the analysed file versions.

Scientific illustrations are essential tools for communicating research findings, especially in natural science, where they visualize complex concepts and processes. As Text-to-Image (T2I) models become increasingly capable, researchers have started to use them for scientific illustration generation. However, existing benchmarks often assess outputs at a holistic level, overlooking fine-grained elements, while scientific reasoning ability and output conciseness remain under-quantified. We introduce FEPBench, a benchmark built from carefully selected high-quality scientific illustrations across multiple disciplines and layout types. With the assistance of multimodal large language models (MLLMs) and human experts, we provide fine-grained atom set annotations and systematically evaluate T2I models along three dimensions: instruction faithfulness, reasoning enrichment, and semantic precision. Our evaluation further decomposes model performance across visual, textual, relation, and layout elements. Results show that even state-of-the-art (SOTA) closed-source models, such as GPT Image 2 and Nano Banana Pro, still suffer from text-rendering bottlenecks, limited reasoning enrichment, and difficulty balancing generation richness with precision. These findings provide practical guidance for improving and deploying T2I models in scientific illustration generation. Benchmark data, atom set annotations, and evaluation code will be released by us.

Large Language Model (LLM) agents rely on external tools to perform multistage tasks. Existing agent frameworks typically assume that tool calls are atomic and return binary success or failure signals. However, real-world systems exhibit non-atomic behaviors such as timeouts after dispatch, delayed visibility, and partial state updates. These mismatches lead to reliability issues including duplicate actions, task success, and unnecessary tool executions. A lightweight, verification-aware tool wrapper is introduced that augments tool calls with postcondition verification, verify-before-retry logic, and idempotency keys. The approach is evaluated in a controlled simulated environment with injected non-atomic failures across multiple task templates. The results demonstrate that the proposed method significantly reduces duplicate actions, while maintaining comparable task success rates. Overall, the findings suggest that strengthening tool interaction semantics is a promising direction for improving LLM agent reliability without requiring modifications to the underlying language model.

Progress toward general intelligence in the physical world requires scaling robot learning across diverse environments and interactions. However, existing robot policies use shared parameters that remain fixed across interaction contexts. When different operations favor competing parameter adjustments, fitting their mixture can leave individual operations insufficiently adapted. Our atomic-task diagnostics reveal competing update directions in both vision-language and action parameters, with source-improving updates increasing loss on other tasks. This motivates MorphAct, a contextual parameterization framework that dynamically adjusts robot policy parameters as interaction contexts change. Two coupled generators produce context-dependent low-rank updates for the vision-language and action modules. Their coupling follows the policy's computational dependency: vision-language updates shape the representations that condition action-side parameter generation. Both generators are trained jointly through the native action objective, without operation labels or expert-adapter targets. MorphAct improves performance across three VLA backbones on LIBERO and Meta-World, with gains of up to 16.30%. In real-world evaluation, it achieves gains of up to 14% over π_{0.5}. Ablations support the benefits of contextual parameter generation and representation coupling.

The discovery of novel materials is critical for global energy and quantum technology transitions. While deep learning has fundamentally reshaped this landscape, existing predictive or generative models typically operate in isolation, lacking the autonomous orchestration required to execute the full discovery process. Here we present ElementsClaw, an agentic framework for materials discovery that synergizes Large Atomic Models (LAMs) with Large Language Models (LLMs). In response to varied human queries, ElementsClaw orchestrates a suite of LAM tools finetuned from our proposed 1-billion-parameter model Elements for atomic-scale numerical computation, while leveraging LLMs for high-level semantic reasoning. This shift moves AI-driven materials science from isolated processes toward integrated and human interactive discovery. Applied to superconductors, ElementsClaw screens 2.4 million crystals in just 28 GPU hours to identify 68,000 high-confidence candidates (The complete dataset of screened superconductors is available at https://developer.damo-academy.com/material), expanding known superconducting space by orders of magnitude compared to datasets curated over decades. Critically, ElementsClaw achieves a high success rate in identifying superconductors hidden in literature and discovers four novel experimentally verified superconductors, exemplified by Zr3ScRe8 with a transition temperature of 6.8 K and HfZrRe4 at 6.7 K. Together, our results establish a knowledge integrated, autonomously orchestrated, and experimentally grounded paradigm for materials discovery.

Zero-shot action recognition (ZSAR) aims to learn an alignment model between videos and class descriptions of seen actions that is transferable to unseen actions. The text queries (class descriptions) used in existing ZSAR works, however, are often short action names that fail to capture the rich semantics in the videos, leading to misalignment. With the intuition that video content descriptions (e.g., video captions) can provide rich contextual information of visual concepts in videos, we propose to utilize human annotated video descriptions to enrich the semantics of the class descriptions of each action. However, all existing action video description datasets are limited in terms of the number of actions, the semantics of video descriptions, etc. To this end, we collect a large-scale action video descriptions dataset named ActionHub, which covers a total of 1,211 common actions and provides 3.6 million action video descriptions. With the proposed ActionHub dataset, we further propose a novel Cross-modality and Cross-action Modeling (CoCo) framework for ZSAR, which consists of a Dual Cross-modality Alignment module and a Cross-action Invariance Mining module. Specifically, the Dual Cross-modality Alignment module utilizes both action labels and video descriptions from ActionHub to obtain rich class semantic features for feature alignment. The Cross-action Invariance Mining module exploits a cycle-reconstruction process between the class semantic feature spaces of seen actions and unseen actions, aiming to guide the model to learn cross-action invariant representations. Extensive experimental results demonstrate that our CoCo framework significantly outperforms the state-of-the-art on three popular ZSAR benchmarks (i.e., Kinetics-ZSAR, UCF101 and HMDB51) under two different learning protocols in ZSAR. We will release our code, models, and the proposed ActionHub dataset.

GUI agents require high-quality interaction trajectories to learn how software environments respond to actions, maintain state, and support multi-step workflows. However, the diversity of available trajectories is constrained by the applications, interface states, and workflows accessible in the underlying environments. Expanding this coverage requires deploying increasingly diverse and complex software, with specialized applications imposing additional installation, configuration, and runtime costs. We introduce AutoGUIWorld, a data generation framework that combines the visual priors of image generators with the task knowledge of a planner to synthesize GUI interaction trajectories without deploying or running the corresponding software environments. AutoGUIWorld samples initial GUI scenes from structured specifications of operating-system context, visual appearance, and interface state, and generates tasks conditioned on those scenes. A planner then specifies atomic actions and their intended visual consequences, while an image generator iteratively edits the current screenshot to produce subsequent observations. Action grounding and transition-level quality filtering yield 79,266 spatially annotated step-level training samples across Ubuntu, Windows, macOS, and Chrome. Fine-tuning Qwen3.5-35B-A3B on AutoGUIWorld trajectories improves the mean task score on OSWorld from 33.0% to 40.8% and the task success rate on ScienceBoard from 14.0% to 32.2%. These results show that generated trajectories improve GUI-agent performance on real desktop and scientific tasks.

AI co-scientists could accelerate computational research, but over a long-running study the workflow also has to stay inspectable, resumable and reproducible, which requires persistent computational state and provenance. Here we present OpenAI4S, an open-source scientific research agent built around the principle of Code as Action, Science as Sessions. OpenAI4S combines a persistent computing runtime with research-session management: orchestration is handled through structured tool calls, while scientific actions are represented as complete code cells executed in persistent Python and R kernels. An append-only Action Ledger, per-cell execution records, versioned artifacts, environment records, and workspace checkpoints preserve how results were produced and support session recovery, branching, and extension. Configurable sandboxing, permission controls, and code and trajectory screening provide complementary safeguards. We evaluate OpenAI4S on 36 research scenarios spanning retrosynthesis, molecular dynamics, protein binder design, protein mutation, catalyst screening, and mineral spectroscopy, measuring scientific task accuracy, workflow completeness, and reproducibility of the resulting repositories. OpenAI4S achieves an overall score of 7.83, compared with 5.7--6.4 for a general-purpose coding harness evaluated with three frontier models, with the largest gains on long-horizon and computation-intensive workflows. These results suggest that integrating persistent execution with session-level provenance can improve the reliability of AI-assisted scientific workflows. Environment specification and full rerunnability remain weak for every evaluated system, ours included, so reproducibility is still an open problem for scientific agents. The system is available under the MIT license at https://github.com/PKU-YuanGroup/OpenAI4S{github.com/PKU-YuanGroup/OpenAI4S}.

Counting repetitive actions are widely seen in human activities such as physical exercise. Existing methods focus on performing repetitive action counting in short videos, which is tough for dealing with longer videos in more realistic scenarios. In the data-driven era, the degradation of such generalization capability is mainly attributed to the lack of long video datasets. To complement this margin, we introduce a new large-scale repetitive action counting dataset covering a wide variety of video lengths, along with more realistic situations where action interruption or action inconsistencies occur in the video. Besides, we also provide a fine-grained annotation of the action cycles instead of just counting annotation along with a numerical value. Such a dataset contains 1,451 videos with about 20,000 annotations, which is more challenging. For repetitive action counting towards more realistic scenarios, we further propose encoding multi-scale temporal correlation with transformers that can take into account both performance and efficiency. Furthermore, with the help of fine-grained annotation of action cycles, we propose a density map regression-based method to predict the action period, which yields better performance with sufficient interpretability. Our proposed method outperforms state-of-the-art methods on all datasets and also achieves better performance on the unseen dataset without fine-tuning. The dataset and code are available.

Protein language models have demonstrated significant potential in the field of protein engineering. However, current protein language models primarily operate at the residue scale, which limits their ability to provide information at the atom level. This limitation prevents us from fully exploiting the capabilities of protein language models for applications involving both proteins and small molecules. In this paper, we propose ESM-AA (ESM All-Atom), a novel approach that enables atom-scale and residue-scale unified molecular modeling. ESM-AA achieves this by pre-training on multi-scale code-switch protein sequences and utilizing a multi-scale position encoding to capture relationships among residues and atoms. Experimental results indicate that ESM-AA surpasses previous methods in protein-molecule tasks, demonstrating the full utilization of protein language models. Further investigations reveal that through unified molecular modeling, ESM-AA not only gains molecular knowledge but also retains its understanding of proteins. The source codes of ESM-AA are publicly released at https://github.com/zhengkangjie/ESM-AA.

Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale for high-throughput defect databases. However, these methods are computationally expensive, making machine-learning force fields (MLFFs) an attractive alternative for accelerating structural relaxations. Most existing MLFFs are based on graph neural networks (GNNs), which can suffer from oversmoothing and poor representation of long-range interactions. Both of these issues are especially of concern when modeling point defects. To address these challenges, we introduce the Accelerated Deep Atomic Potential Transformer (ADAPT), an MLFF that replaces graph representations with a direct coordinates-in-space formulation and explicitly considers all pairwise atomic interactions. Atoms are treated as tokens, with a Transformer encoder modeling their interactions. Applied to a dataset of silicon point defects, ADAPT achieves a roughly 33 percent reduction in both force and energy prediction errors relative to a state-of-the-art GNN-based model, while requiring only a fraction of the computational cost.

Large language model (LLM) leads to a surge of autonomous GUI agents for smartphone, which completes a task triggered by natural language through predicting a sequence of actions of API. Even though the task highly relies on past actions and visual observations, existing studies typical consider little semantic information carried out by intermediate screenshots and screen operations. To address this, this work presents Chain-of-Action-Thought (dubbed CoAT), which takes the description of the previous actions, the current screen, and more importantly the action thinking of what actions should be performed and the outcomes led by the chosen action. We demonstrate that, in a zero-shot setting upon an off-the-shell LLM, CoAT significantly improves the goal progress compared to standard context modeling. To further facilitate the research in this line, we construct a benchmark Android-In-The-Zoo (AitZ), which contains 18,643 screen-action pairs together with chain-of-action-thought annotations. Experiments show that fine-tuning a 200M model on our AitZ dataset achieves on par performance with CogAgent-Chat-18B.

State-of-the-art physical AI models generate a chunk of actions per inference through diffusion or flow matching, iteratively refining an initial noise sample into an action trajectory. Because this inference process is inherently stochastic, committing to a single trajectory per round is brittle, and this brittleness compounds across the many sequential rounds that comprise a complete episode. We introduce KeyStone, an inference-time self-consistency method for diffusion-based action generation that draws K candidate action chunks in parallel from a shared model context, clusters them in continuous action space, and returns the medoid of the largest cluster -- no additional model required. Two properties make this practical. First, the compact nature of action trajectories makes diffusion inference memory-bandwidth bound, leaving spare compute capacity to run K chains in parallel with no additional wall-clock latency. Second, unlike token or pixel spaces where distance carries no semantic meaning and selection requires a learned judge, action chunks are geometrically structured such that Euclidean distance directly reflects physical similarity, making selection principled and judge-free. Across diverse vision-language-action models (VLAs) and world-action models (WAMs), KeyStone improves task success rates by up to 13.3\% over single-trajectory sampling with negligible latency overhead, while having on par accuracy with model-based selectors at no training cost. We open source KeyStone at https://github.com/dywsjtu/keystone.

Large language models (LLMs) exhibit remarkable problem-solving abilities, but struggle with complex tasks due to static internal knowledge. Retrieval-Augmented Generation (RAG) enhances access to external information, yet remains limited in multi-hop reasoning and strategic search due to rigid workflows. Recent advancements in agentic deep research empower LLMs to autonomously reason, search, and synthesize information. However, current approaches relying on outcome-based reinforcement learning (RL) face critical issues such as conflicting gradients and reward sparsity, limiting performance gains and training efficiency. To address these, we first propose Atomic Thought, a novel LLM thinking paradigm that decomposes reasoning into fine-grained functional units. These units are supervised by Reasoning Reward Models (RRMs), which provide Atomic Thought Rewards (ATR) for fine-grained guidance. Building on this, we propose Atom-Searcher, a novel RL framework for agentic deep research that integrates Atomic Thought and ATR. Atom-Searcher uses a curriculum-inspired reward schedule, prioritizing process-level ATR early and transitioning to outcome rewards, accelerating convergence on effective reasoning paths. Experiments on seven benchmarks show consistent improvements over the state-of-the-art. Key advantages include: (1) Atom-Searcher scales computation at test-time. (2) Atomic Thought provides supervision anchors for RRMs, bridging deep research tasks and RRMs. (3) Atom-Searcher exhibits more interpretable, human-like reasoning patterns.

Generative models for structure-based drug design are often limited to a specific modality, restricting their broader applicability. To address this challenge, we introduce FuncBind, a framework based on computer vision to generate target-conditioned, all-atom molecules across atomic systems. FuncBind uses neural fields to represent molecules as continuous atomic densities and employs score-based generative models with modern architectures adapted from the computer vision literature. This modality-agnostic representation allows a single unified model to be trained on diverse atomic systems, from small to large molecules, and handle variable atom/residue counts, including non-canonical amino acids. FuncBind achieves competitive in silico performance in generating small molecules, macrocyclic peptides, and antibody complementarity-determining region loops, conditioned on target structures. FuncBind also generated in vitro novel antibody binders via de novo redesign of the complementarity-determining region H3 loop of two chosen co-crystal structures. As a final contribution, we introduce a new dataset and benchmark for structure-conditioned macrocyclic peptide generation. The code is available at https://github.com/prescient-design/funcbind.

Tool-using LLM agents spend wall-clock time not only on model inference but also in serial action--observation turns, where each tool call, environment transition, and observation can delay subsequent decisions. We introduce Speculative Macro Commit (SMC), a runtime mechanism for a two-tier agent system: a large authoritative actor model produces the official trajectory, while a faster speculative drafter model continuously predicts and executes future action chains on an isolated environment snapshot. SMC mines recurring multi-action skeletons from training traces and stores them in a macro library used to match against action chains predicted by the drafter at runtime. When the actor's next tool call matches the first drafted action, SMC commits the remaining pre-executed draft steps, together with their observations, to the official trajectory. Using Qwen3.5-27B INT4 as the authoritative actor model and Qwen3.5-4B as the speculative drafter model, SMC matches the sequential agent's overall accuracy while reducing latency by 10.23\% over the Speculative Actions (SA) baseline and 18.59\% over sequential execution on the τ^2-Bench Telecom subset. On AppWorld, SMC reduces wall time by 7.7\% over SA baseline and 44.9\% over sequential execution, with a small reduction in task completion. Overall, SMC provides a practical way to reuse multi-step speculative execution and reduce agent latency beyond single-step speculative actions. Our code is publicly available https://github.com/zeyuliu1037/speculative-macro-commit{magenta{here}}.

Understanding and controlling how systems evolve is central to science and engineering, where many problems require reasoning about complete trajectories. Existing approaches typically learn local dynamics or generate trajectories, but objectives constructed from individual transitions can miss dependencies across time, while generative models do not necessarily provide a tractable objective for evaluating and optimizing arbitrary paths. We study action learning, the problem of recovering a stochastic action from trajectory observations, yielding a common objective for reasoning about dynamical systems. We introduce LEAP (Learned Energy on Action Paths), which anchors the unknown action to a tractable reference process and learns the remaining correction by comparing observed trajectories with reference trajectories. This construction yields a differentiable objective on path space that can capture both local dynamical structure and nonadditive dependencies across time. Once learned, the same action can be flexibly reused for path ranking and inference, mechanism steering, constrained optimization and sampling. Across stochastic physical systems, many-body orbital dynamics and molecular simulations, LEAP recovers underlying dynamics, captures dependencies across time and enables transfer across inference objectives and physical conditions. We show that action learning is a promising framework for turning trajectory observations into reusable objectives for scientific inference and control.

Despite rapid progress in LLM agents, performance on long-horizon, tool-using tasks remains fragile. To better understand this fragility, we ask a simple question: do all actions contribute equally to failure? Analyzing execution traces on τ-Bench (Airline/Retail) and SWE-Bench Verified, we decompose trajectories into mutating (environment-changing) vs.\ non-mutating steps and formalize decisive deviations, earliest action, level divergences that flip success to failure. A logistic regression reveals that each additional deviation in a mutating action reduces the odds of success by upto 92% on Airline and upto 96% on Retail for SoTA models. In contrast, deviations in non-mutating actions have little to no effect. Errors also grow with context length as agents drift from role and act on stale constraints. Motivated by these observations, we introduce , a model-agnostic, gradient-free, test-time safeguard that (i) adds mutation-gated verification, (ii) injects Targeted Reflection before mutating steps, and (iii) performs block-based context cleaning. delivers consistent gains, e.g., Qwen3-Thinking: +28\% relative on Airline, +11\% on Retail, and +7\% on SWE-Bench Verified; Claude: +9\%/+7\%. We further identify ceiling effects in τ-Bench, where annotation errors and underspecified tasks artificially cap model performance. To address this, we release τ-Bench Verified, which restores benchmark headroom through targeted revisions. Our results argue for action-level analysis, targeted safeguards, and reliable evaluations as prerequisites for robust multi-turn agents.

The choice of action spaces is a critical yet unresolved challenge in developing capable, end-to-end trainable agents. This paper first presents a large-scale, systematic comparison of prominent abstracted action spaces and tokenizers for Vision-Language-Action (VLA) or hierarchical agent models in the open-ended Minecraft. Our analysis reveals that no single action space is universally optimal; instead, the most effective abstraction is highly task-dependent, creating a dilemma for building generalist agents. To resolve this, we introduce Chain of Action (CoA), a novel framework that unifies high-level planning and low-level control within a single, monolithic VLA model. CoA treats an abstracted action not as a command for a separate policy, but as an intermediate reasoning step--akin to a chain of thought--that guides the generation of the final, executable action. Furthermore, we demonstrate that an All-in-One agent trained on a diverse mixture of action spaces using the CoA paradigm learns a more robust and generalizable policy. This unified agent achieves a new state-of-the-art, improving the overall task success rate over strong, specialized baselines. To foster reproducible research, we release the OpenHA (Open Hierarchical Agents) suite, which includes our comprehensive benchmark of over 800 distinct tasks, curated datasets, source code, and all pretrained model checkpoints at https://github.com/CraftJarvis/OpenHA

Can AI agents organize scientific investigations that lead to well-supported conclusions? To evaluate this capability, we introduce PhysClosureBench, a benchmark of 50 expert-verified, goal-specified research tasks spanning strong-field, attosecond, and neighboring physics areas. Each task specifies the research objective and essential scientific constraints, while leaving the agent to organize the investigation and determine how to generate and validate the evidence needed to answer the question. A 20-criterion Atomic Score measures local scientific accomplishment, while Research Closure (RC0--RC4) assesses how fully the investigation resolves the specified research question based on whether its indispensable evidence requirements and applicable scope conditions are satisfied. We evaluate seven frontier LLMs, where Claude-Opus-5 achieves the highest mean Atomic Score (6.29/10) but reaches RC4 in only 32.7% of attempts. Across the benchmark, 36.2% of attempts scoring at least 8/10 still fall short of RC4, while all seven models reach RC4 on substantially fewer tasks in all three runs than in at least one. Case-level analysis further illustrates how misinterpretation of generated results and unresolved physical applicability limits can lead to incomplete closure. Together, these results reveal a persistent gap between AI agents' local scientific accomplishments and their ability to achieve complete research closure.

Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchmarks mainly focus on perceptual or knowledge-based tasks, largely ignoring the modelling tasks, a fundamental starting point for any real scientific research. For materials science, constructing and manipulating atomic structures is one of the most creative and least automated steps. In this work, we introduce AtomWorld, a benchmark designed to evaluate the abilities of LLMs on structure modifications. The benchmark includes ten fundamental actions under four widely used modelling categories, enabling verifiable evaluation metrics. We find that Claude Opus 4.6 generally performs the best. While the success rate decreases markedly with increasing modelling complexity, with particularly low success rates (below 12\% for rotation) for operations involving complex spatial relations. Our results suggest that contemporary LLMs are better suited as copilots for materials structure modelling rather than fully unsupervised autonomous scientific agents. Beyond evaluation, AtomWorld also serves as a testbed and playground for developing future structure-aware models, including reinforcement learning and agentic approaches.

Large language models (LLMs) augmented with tools are emerging as autonomous agents capable of using Web engine, APIs, and code to solve complex, long-horizon tasks. Current tool-using benchmarks for information seeking on academic graphs rely on synthetic templates, simplified solution spaces, or narrow tasks such as paper-centric tasks, leaving key challenges underexplored - realistic user intent, complex multi-step API planning, rich parameter filling for APIs, grounded answers with references, and comprehensive evaluation of both the process and the outcome. We introduce AISE-Bench, a real-world, full-cycle annotated benchmark for information seeking on academic knowledge graphs. AISE-Bench release contains 1,133 QA pairs, including query taxonomies, full API execution trajectories, validated parameters, and source-grounded answers with reference links. To support high-quality annotation, we design a customized agent workflow to enable annotators to plan, execute, and revise complex API workflows efficiently. We develop a comprehensive evaluation protocol measuring answer quality, reference grounding, API-planning correctness, and execution success. Among the 14 evaluated methods, even the strongest model (PLAY2PROMPT with Gemini-3-Pro) achieves only moderate performance and often struggles with API planning and execution. AISE-Bench establishes a challenging new testbed for quantitatively evaluating and improving the stepwise correctness, grounded summarization, and traceable reasoning of multi-step API-using LLM agents. Our code and data are available at https://aise-bench.github.io/.

Training on diverse, internet-scale data is a key factor in the success of recent large foundation models. Yet, using the same recipe for building embodied agents has faced noticeable difficulties. Despite the availability of many crowd-sourced embodied datasets, their action spaces often exhibit significant heterogeneity due to distinct physical embodiment and control interfaces for different robots, causing substantial challenges in developing embodied foundation models using cross-domain data. In this paper, we introduce UniAct, a new embodied foundation modeling framework operating in a tokenized Universal Action Space. Our learned universal actions capture the generic atomic behaviors across diverse robots by exploiting their shared structural features, and enable enhanced cross-domain data utilization and cross-embodiment generalizations by eliminating the notorious heterogeneity. The universal actions can be efficiently translated back to heterogeneous actionable commands by simply adding embodiment-specific details, from which fast adaptation to new robots becomes simple and straightforward. Our 0.5B instantiation of UniAct outperforms 14X larger SOTA embodied foundation models in extensive evaluations on various real-world and simulation robots, showcasing exceptional cross-embodiment control and adaptation capability, highlighting the crucial benefit of adopting universal actions. Project page: https://github.com/2toinf/UniAct

Despite growing enthusiasm for Multi-Agent Systems (MAS), where multiple LLM agents collaborate to accomplish tasks, their performance gains across popular benchmarks remain minimal compared to single-agent frameworks. This gap highlights the need to analyze the challenges hindering MAS effectiveness. In this paper, we present the first comprehensive study of MAS challenges. We analyze five popular MAS frameworks across over 150 tasks, involving six expert human annotators. We identify 14 unique failure modes and propose a comprehensive taxonomy applicable to various MAS frameworks. This taxonomy emerges iteratively from agreements among three expert annotators per study, achieving a Cohen's Kappa score of 0.88. These fine-grained failure modes are organized into 3 categories, (i) specification and system design failures, (ii) inter-agent misalignment, and (iii) task verification and termination. To support scalable evaluation, we integrate MASFT with LLM-as-a-Judge. We also explore if identified failures could be easily prevented by proposing two interventions: improved specification of agent roles and enhanced orchestration strategies. Our findings reveal that identified failures require more complex solutions, highlighting a clear roadmap for future research. We open-source our dataset and LLM annotator.

We define an atomic generation fact f=(u,tau,omega,z;rho), recording the origin, realized transformation, concrete occurrence, generated result and relation role. Compiled into a Generation-Fact Graph (GFG), these facts provide an AI-native, compilable scientific fact substrate preserving generation histories. We establish a GFG-based recursive scientific process in which analysis, intervention, replay and validation form facts for later cycles. Using nanoGPT, we establish unified training-learning dynamics. Training is the evolution of a parameter-optimizer system with state and memory: each actual training action enters the receiving state and produces a finite-amplitude nonlinear functional response conditioned by that state and target-specific update geometry. Learning is the persistent reorganization of distributed functional support by these responses; capability formation, maintenance, decline or recovery becomes observable when target-specific states are evaluated against their readout boundaries. Three primary coordinates - target-boundary state, target-specific update geometry and parameter-Adam receiving state - yield a second-order predictor operating before post-update outputs are read. On held-out runs, it achieved 91.43% accuracy and 91.49% macro-averaged recall across four transitions. We further establish inference as a frozen projection of training-learning dynamics. Component gating and rollback show causal recruitment and non-additive combination of query-conditioned support formed during training, deriving organizational conditions realized by Attention. Controlled feedback indicates possible double-edged reinforcement effects. ResNet/CIFAR-100 and diffusion/CIFAR-10 experiments confirm receiving-state-conditioned responses, persistent support reorganization and frozen inference projection beyond nanoGPT.

Large language models succeed by combining large-scale pretraining with meaningful discrete tokens. In molecular machine learning, SMILES is widely used as a token representation, but it is primarily a linearization format for molecular graphs rather than a semantic decomposition of chemistry. We propose VQ-Atom, a semantic tokenization framework that assigns discrete atom-level tokens based on local chemical environments via vector quantization. Unlike SMILES tokens, VQ-Atom tokens encode graph-local chemical context and are aligned with molecular structure. On protein-cold drug--target interaction prediction using the KIBA dataset, VQ-Atom substantially improves global ranking performance, achieving AUROC of 0.79 while substantially outperforming both SMILES-based and continuous molecular representations under an identical downstream architecture. Furthermore, VQ-Atom enables approximately 3 times faster downstream training than continuous atom-level representations by replacing per-atom continuous features with reusable discrete tokens. These results suggest that molecular tokenization is not merely a preprocessing step, but a central design choice. In particular, well-structured tokens can encode substantial chemical semantics, reducing the burden on downstream learning. VQ-Atom can be interpreted as defining a molecular language, where tokens correspond to chemically meaningful atomic environments, suggesting that token design may constitute an additional axis of machine learning research alongside architecture, objectives, and optimization.

The proliferation of Reinforcement Learning from Verifiable Rewards (RLVR) datasets has exacerbated provenance collapse due to unclear lineage among existing datasets. To bridge this fragmented RLVR data landscape, we propose Atomic-source Tracing via Lineage-Aware Search (ATLAS), a systematic framework for tracing RLVR datasets back to their atomic sources, attributing over 99.7% of 1.45M instances to 20 atomic sources. Our analysis reveals that most RLVR datasets are variants of a small set of shared upstream sources, with few introducing genuinely new data, and many facing data contamination risks. These findings naturally motivate us to curate a new RLVR dataset, DAPO++, and to benchmark existing datasets from a lineage-aware perspective. To this end, we propose Source-level Counterfactual Attribution (SCA) as a guiding principle to curate a decontaminated training dataset with concentrated learning signals. Essentially, SCA measures a sample's marginal utility by comparing per-atomic-source RL checkpoints against a shared base model. Building upon these attribution signals, we further design a composite dataset quality score Q that strongly correlates with downstream RLVR performance. Experiments on Qwen3 series models verify that DAPO++ consistently improves performance on held-out benchmarks, while Q reliably predicts downstream RLVR training effectiveness. Our code and data is available at https://github.com/Celine-hxy/ATLAS.

All-atom generative modeling of 3D biomolecular complexes has emerged as the dominant paradigm for predicting the structure of proteins and protein-ligand systems. Generating structures at the atomic level of fidelity, however, typically requires expensive iterative diffusion rollouts, making both conventional deployment and inference-time search techniques computationally costly. In this paper, we introduce the Denoiser Cofolding All-Atom Flowmap (DeCAF) framework for distilling state-of-the-art all-atom cofolding models into all-atom flow maps that produce high-quality samples in only a few inference steps. We build DeCAF on a denoiser-based formulation of flow maps with endpoint losses that naturally support SE(3) rigid alignment, which we show is critical for training accurate models. We further derive a simple change of variables that lets DeCAF operate in the σ-space noise schedule of EDM-style architectures, enabling direct distillation from pretrained cofolding diffusion models. Equipped with DeCAF's flowmap lookahead, we introduce a purpose-built inference-time framework that improves sampling through reward-guided search. Empirically, DeCAF-Boltz statistically improves over Boltz-1x in both accuracy (RMSD) and physical validity scores of protein-ligand poses at strict NFE budgets on the challenging Runs N' Poses, while also showing a more optimal Pareto frontier across all inference compute budgets on PoseBusters. Distilling the state-of-the-art Pearl cofolding model, DeCAF-Pearl outperforms diffusion-based cofolding models and matches its teacher on success rate while using 5x fewer NFEs. We release our code at https://github.com/genesistherapeutics/decaf.

Large language model (LLM) agents increasingly operate through long-horizon trajectories involving user instructions, tool use, external observations, and memory. Existing benchmarks primarily evaluate behavioral outcomes but provide limited support for fine-grained attribution analysis. We introduce trajectory attribution and develop a benchmark and annotation framework for this task. The benchmark organizes heterogeneous trajectories under a unified component schema and provides annotations of the primary attribution component, together with attack and execution chains where applicable. Instantiating the benchmark with trajectories from AgentDojo and the Stage and Canary settings of Agent3Sigma yields more than 1,300 annotated trajectories covering task-aligned actions, unsafe actions, and safety refusals. The benchmark defines two evaluation tasks, primary attribution localization and attribution-chain recovery, and provides reference baselines based on incremental trajectory contribution and component-level leave-one-out perturbation. It captures diverse attribution settings, including local and long-range attribution as well as structured attribution chains. Reference baseline results exhibit substantial performance differences across these settings, providing an initial characterization of the benchmark's attribution challenges. Beyond this initial instantiation, we release a reusable annotation skill that enables trajectories generated by new agent models to be standardized, annotated, and evaluated under the same framework. Project resources and future releases are available at https://github.com/chenjing-2024/agent-trajectory-attribution.

Atomic-scale simulations have been transformed by machine-learning models that predict the properties of atomistic structures with the accuracy of quantum calculations, but at a small fraction of the cost. These models have increased dramatically in generality, thanks to the availability of synthetic datasets of ever-increasing size and scope. The proliferation of datasets, with properties often computed using different levels of electronic-structure approximation, is problematic, as there is often overlap between different datasets, and strong correlations between structures obtained with short molecular dynamics trajectories or geometry optimization. To address these problems, we introduce a protocol to stratify a dataset into a hierarchy of nested subsets, subsampling from the coarsest to the finest resolution based on an "ecumetric" built to reflect the latent space representation of several popular universal machine-learning interatomic potentials. We then use this approach to combine most of the open structural datasets currently available, consolidating them into MAD-COSMO, a well-organized collection of almost 1.7 billion structures, whose 2^{24} most diverse members form the MAD-CORE stratified coreset, which can be easily used for all sorts of tasks, from exploratory experiments to the training of foundation models at scale. We envision that this collection will guide and help coordinate future efforts, focusing them on the most relevant and/or undersampled regions of chemical and structural space, and that it will be further extended to incorporate the outcomes of the collective work of this community.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

Robotic manipulation often requires inferring task-relevant states from past interactions when the current observation alone is insufficient to determine the appropriate action. Despite progress in benchmarking memory-augmented vision-language-action (VLA) models, application-oriented tasks requiring history-dependent semantic inference remain underrepresented. We introduce GiT (Grounded in Time), a dataset and benchmark for grounding manipulation decisions in past events across biolaboratory, household, and industrial scenarios. It includes real-robot and Universal Manipulation Interface (UMI) style demonstrations covering 18 bimanual tasks, together with simulation data and a ManiSkill-based evaluation suite covering nine tasks. Fine-grained subtask annotations and annotated counterfactual task pairs, in which similar current observations require different actions depending on prior events, support policy learning and targeted evaluation of history use. Evaluations of representative end-to-end VLA models in simulation and on selected real-world tasks reveal substantial room for improvement in history-dependent manipulation. The dataset and benchmark are available at the project page.

Deep research agents synthesize open-web evidence into long reports, but current benchmarks do not evaluate research centered on a source video. We introduce Video-Centered Deep Research Report Generation. Given a video and user request, an agent identifies research questions, retrieves external multimodal evidence, and produces an interactive report linked to relevant video moments. This task has direct practical value because it helps users locate relevant moments, verify claims, reproduce demonstrated procedures, and make informed decisions from video content. We present a skill-based workflow and OmniDR-Bench for this task. For evaluation, we propose Omni Atomic Rubric Trees (Omni-ARTs). Each tree contains three dimensions, 23 shared directions, and task-specific atomic binary criteria. The directions test audiovisual grounding, multimodal evidence use, and interactive presentation. Audited Rubric Construction (ARC) builds these trees through independent evidence collection, automated checks, behavioral calibration, and iterative human review. OmniDR-Bench contains 50 Chinese and English tasks across 19 realworld subcategories. It includes 6,414 criteria. Across 18 agent configurations, the best system scores 63.3 out of 100. Current agents still need broader content coverage, stronger causal and logical analysis across modalities, and more accurate citation support. We further analyze models, harnesses, skill configurations, video categories, and research trajectories. The code and data are released at https://github.com/marinero4972/OmniDR-Bench.

In embodied manipulation, Vision Language Action (VLA) models can execute atomic skills, but long-horizon manipulation requires recombining these skills without demonstrations for every skill combination. The full instruction route treats skill chaining as long-horizon imitation. In a controlled study, full instruction training on limited skill combination sequences reaches 40.0% ordered success on covered combinations but only 7.7% on recombination, suggesting memorization of sequence templates rather than robust skill recombination. We introduce Hierarchical Subtask Execution (HSE), a diagnostic framework that exposes skill recombination through a shared modular interface over the planner, trigger, and policy, decomposing long-horizon failures into separable modes. We introduce RoboCombine, a benchmark for skill recombination without combined skill training trajectories, with metrics for ordered success and transition conversion across subtask boundaries. RoboCombine reveals that atomic competence alone does not ensure ordered execution. Failures concentrate at transitions where downstream subtasks launch from handoff states from preceding subtasks rather than canonical atomic starts. We identify this mismatch as the start state gap. To address it, we introduce Pose Robust Task Initialization (PRTI), a lightweight atomic task post-training strategy that broadens start state coverage beyond canonical starts. Under oracle timed HSE on RoboCombine, PRTI reaches 18.16% ordered success, compared with 4.21% under random perturbation and 9.47% under a robot-reset oracle, without combined skill training trajectories. These results show that combinatorial generalization requires handoff robust atomic skills that convert first stage progress into reliable downstream execution, not merely decomposition into known subtasks. Code: https://github.com/AutoLab-SAI-SJTU/RoboCombine.

The emergence of tool-calling-based agent systems introduces a more evidence-driven paradigm for pathology image analysis in contrast to the coarse-grained text-image diagnostic approaches. With the recent large-scale experimental adoption of spatial transcriptomics technologies, molecularly validated pathological diagnosis is becoming increasingly open and accessible. In this work, we propose LAMMI-Pathology (LVLM-Agent System for Molecularly Informed Medical Intelligence in Pathology), a scalable agent framework for domain-specific agent tool-calling. LAMMI-Pathology adopts a tool-centric, bottom-up architecture in which customized domain-adaptive tools serve as the foundation. These tools are clustered by domain style to form component agents, which are then coordinated through a top-level planner hierarchically, avoiding excessively long context lengths that could induce task drift. Based on that, we introduce a novel trajectory construction mechanism based on Atomic Execution Nodes (AENs), which serve as reliable and composable units for building semi-simulated reasoning trajectories that capture credible agent-tool interactions. Building on this foundation, we develop a trajectory-aware fine-tuning strategy that aligns the planner's decision-making process with these multi-step reasoning trajectories, thereby enhancing inference robustness in pathology understanding and its adaptive use of the customized toolset.

Large Language Model (LLM) agents, capable of performing a broad range of actions, such as invoking tools and controlling robots, show great potential in tackling real-world challenges. LLM agents are typically prompted to produce actions by generating JSON or text in a pre-defined format, which is usually limited by constrained action space (e.g., the scope of pre-defined tools) and restricted flexibility (e.g., inability to compose multiple tools). This work proposes to use executable Python code to consolidate LLM agents' actions into a unified action space (CodeAct). Integrated with a Python interpreter, CodeAct can execute code actions and dynamically revise prior actions or emit new actions upon new observations through multi-turn interactions. Our extensive analysis of 17 LLMs on API-Bank and a newly curated benchmark shows that CodeAct outperforms widely used alternatives (up to 20% higher success rate). The encouraging performance of CodeAct motivates us to build an open-source LLM agent that interacts with environments by executing interpretable code and collaborates with users using natural language. To this end, we collect an instruction-tuning dataset CodeActInstruct that consists of 7k multi-turn interactions using CodeAct. We show that it can be used with existing data to improve models in agent-oriented tasks without compromising their general capability. CodeActAgent, finetuned from Llama2 and Mistral, is integrated with Python interpreter and uniquely tailored to perform sophisticated tasks (e.g., model training) using existing libraries and autonomously self-debug.

Bimanual human activities inherently involve coordinated movements of both hands and body. However, the impact of this coordination in activity understanding has not been systematically evaluated due to the lack of suitable datasets. Such evaluation demands kinematic-level annotations (e.g., 3D pose) for the hands and body, yet existing 3D activity datasets typically annotate either hand or body pose. Another line of work employs marker-based motion capture to provide full-body pose, but the physical markers introduce visual artifacts, thereby limiting models' generalization to natural, markerless videos. To address these limitations, we present AssemblyHands-X, the first markerless 3D hand-body benchmark for bimanual activities, designed to study the effect of hand-body coordination for action recognition. We begin by constructing a pipeline for 3D pose annotation from synchronized multi-view videos. Our approach combines multi-view triangulation with SMPL-X mesh fitting, yielding reliable 3D registration of hands and upper body. We then validate different input representations (e.g., video, hand pose, body pose, or hand-body pose) across recent action recognition models based on graph convolution or spatio-temporal attention. Our extensive experiments show that pose-based action inference is more efficient and accurate than video baselines. Moreover, joint modeling of hand and body cues improves action recognition over using hands or upper body alone, highlighting the importance of modeling interdependent hand-body dynamics for a holistic understanding of bimanual activities.

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.

Machine-learned interatomic potentials distilled from foundation models enable fast large-scale molecular dynamics (MD), but they can fail locally in chemical environments that their training data did not sample. System-averaged error metrics and small random audits often miss such sparse or isolated failures. Here we use an exact equivariant foundation model, MACE-MPA-0, to check every atom of million-atom production simulations. Reorganizing two-layer MACE inference into a receiver-chunked three-pass schedule that keeps no per-edge intermediates resident reduces the marginal memory per atom 340-fold, evaluates up to 2.86times10^{7} atoms on a single H200 GPU, and supervises 10^{6}-atom trajectories in LAMMPS at 1.3% of the run time. Distilled MACE students run four to nine times slower than NEP89 with 0.95-1.28 times the teacher's force error against density functional theory (DFT). In molten SiO_2, whole-system checks uncover a persistent tail of under-coordinated atoms hidden by the system-averaged error and an isolated, unphysical O-O contact that a 1% random audit misses 94% of the time. On-the-fly retraining on teacher-labelled 13-Å clusters, with the force loss restricted to their inner 6 Å, removes three quarters of the failure tail and the kilobar-level pressure biases in SiO_2 and compressed water; the repair converges to the teacher, not to DFT.

Lifelong physical agents must reason over extended interactions where past events continue to shape the world long after they disappear from view. Beyond recalling what happened, agents must infer how history changes the current state and constrains future actions. Yet existing embodied and video-memory benchmarks largely focus on historical retrieval and summary, leaving such history-dependent causal reasoning underexplored. We introduce EMBER-Bench, an egocentric benchmark for cross-event causal reasoning in long-horizon embodied tasks, for which we newly created the task design, video recording, and data annotation. It contains 189 household tasks and 699 QA pairs, spanning task progress, failure recovery, external interventions, and compound long-horizon tasks with distant dependencies and prerequisites, with fine-grained event and causal-chain annotations. EMBER-Bench evaluates reasoning in both directions: next-action prediction selects the next action from history, and causal traceback, given that action, identifies the historical event that makes it necessary. Input ablations that add action logs or privileged cause-and-consequence annotations to the video indicate which kind of historical information models fail to use. Among the 16 evaluated models, the highest overall accuracy is 61.2%, compared with a mean of 98.3% across two human evaluators. At paired decision points, correct traceback is not associated with correct next-action prediction. Adding action logs yields a gain of 1.6 points, whereas cause-and-consequence annotations yield an additional gain of 13.0 points on top of that. These results suggest that extracting causal information from past events and converting it into constraints on current actions remains a key difficulty for long-horizon embodied agents. Project Page: https://zhaoalexgoat.github.io/EMBER-Bench/

Artificial intelligence models have shown great potential in structure-based drug design, generating ligands with high binding affinities. However, existing models have often overlooked a crucial physical constraint: atoms must maintain a minimum pairwise distance to avoid separation violation, a phenomenon governed by the balance of attractive and repulsive forces. To mitigate such separation violations, we propose NucleusDiff. It models the interactions between atomic nuclei and their surrounding electron clouds by enforcing the distance constraint between the nuclei and manifolds. We quantitatively evaluate NucleusDiff using the CrossDocked2020 dataset and a COVID-19 therapeutic target, demonstrating that NucleusDiff reduces violation rate by up to 100.00% and enhances binding affinity by up to 22.16%, surpassing state-of-the-art models for structure-based drug design. We also provide qualitative analysis through manifold sampling, visually confirming the effectiveness of NucleusDiff in reducing separation violations and improving binding affinities.

We introduce the FCHL19 representation for atomic environments in molecules or condensed-phase systems. Machine learning models based on FCHL19 are able to yield predictions of atomic forces and energies of query compounds with chemical accuracy on the scale of milliseconds. FCHL19 is a revision of our previous work [Faber et al. 2018] where the representation is discretized and the individual features are rigorously optimized using Monte Carlo optimization. Combined with a Gaussian kernel function that incorporates elemental screening, chemical accuracy is reached for energy learning on the QM7b and QM9 datasets after training for minutes and hours, respectively. The model also shows good performance for non-bonded interactions in the condensed phase for a set of water clusters with an MAE binding energy error of less than 0.1 kcal/mol/molecule after training on 3,200 samples. For force learning on the MD17 dataset, our optimized model similarly displays state-of-the-art accuracy with a regressor based on Gaussian process regression. When the revised FCHL19 representation is combined with the operator quantum machine learning regressor, forces and energies can be predicted in only a few milliseconds per atom. The model presented herein is fast and lightweight enough for use in general chemistry problems as well as molecular dynamics simulations.

Reaction data underpin machine learning for reaction prediction, condition recommendation, and retrosynthetic planning, yet extracting these data from literature figures still requires substantial manual effort. Many figures encode multiple experiments through shared templates, substituent tables, and product grids. Recovering concrete reaction records therefore requires molecular recognition, association of evidence with individual experimental entries, and reconstruction of indirectly specified participants. We present RxnMiner, a multimodal agent system that combines an expert-informed extraction procedure with a chemistry toolbox to coordinate these operations. The agent reads molecular structures, resolves shared and entry-specific evidence, and instantiates participants from templates to assemble source-linked reaction records. We also introduce ChemRxn-Bench, a benchmark of 603 reaction figures with 8,547 manually annotated and reviewed reaction records, evaluated under a common protocol for exact molecular identity and reactant-product pairing. On this benchmark, with Qwen3.8-Flash-Next as the backbone, RxnMiner raises stereochemistry-aware reaction macro-F1 from 21.0% under direct prediction to 71.0%, compared with 25.0% for the strongest existing extraction system. Across five backbones, it also outperforms the same base agent without the extraction procedure and chemistry toolbox by 9.4 to 25.5 points. Applied without human intervention to 10,107 literature figures, RxnMiner produces a silver corpus of 88,202 source-linked reaction records.

Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as unnormalized distributions. Previous works in this framework often restrict exploration by using predefined molecular fragments as building blocks, limiting the chemical space that can be accessed. In this work, we introduce Atomic GFlowNets (A-GFNs), a foundational generative model leveraging individual atoms as building blocks to explore drug-like chemical space more comprehensively. We propose an unsupervised pre-training approach using drug-like molecule datasets, which teaches A-GFNs about inexpensive yet informative molecular descriptors such as drug-likeliness, topological polar surface area, and synthetic accessibility scores. These properties serve as proxy rewards, guiding A-GFNs towards regions of chemical space that exhibit desirable pharmacological properties. We further implement a goal-conditioned finetuning process, which adapts A-GFNs to optimize for specific target properties. In this work, we pretrain A-GFN on a subset of ZINC dataset, and by employing robust evaluation metrics we show the effectiveness of our approach when compared to other relevant baseline methods for a wide range of drug design tasks. The code is accessible at https://github.com/diamondspark/AGFN.

Training computer-use agents requires massive amounts of GUI interaction data, but manually annotating action trajectories at scale is prohibitively expensive. We present VideoAgentTrek, a scalable pipeline that automatically mines training data from publicly available screen-recorded videos at web scale, eliminating the need for manual annotation. Our approach addresses a key challenge: raw videos contain implicit demonstrations but lack explicit action labels. To solve this, we develop Video2Action, an inverse dynamics module (IDM) with two components: (1) a video grounding model that detects and localizes GUI actions with precise temporal boundaries and context, and (2) an action-content recognizer that extracts structured parameters like click coordinates and typed text with high fidelity. Applied to 39,000 YouTube tutorial videos, our pipeline generates 1.52 million interaction steps automatically. We leverage this data through continued pretraining followed by supervised fine-tuning. On OSWorld-Verified, our approach improves task success rates from 9.3% (SFT-only baseline) to 15.8%, a 70% relative improvement. On AgentNetBench, step accuracy increases from 64.1% to 69.3%. Our results demonstrate that passive internet videos can be transformed into high-quality supervision for computer-use agents, providing a scalable alternative to expensive manual annotation.

Modern scientific research relies on large-scale data, complex workflows, and specialized tools, which existing LLMs and tool-based agents struggle to handle due to limitations in long-horizon planning, robust goal maintenance, and continual learning from execution. To address these issues, in this work, we propose S1-NexusAgent, a self-evolving agent framework designed for multidisciplinary scientific research. S1-NexusAgent adopts a hierarchical Plan-and-CodeAct execution paradigm, decoupling global scientific planning from subtask-level tool execution through a dual-loop architecture, thereby enabling stable modeling of complex research workflows. The system natively supports the Model Context Protocol (MCP), integrates up to thousands of cross-disciplinary scientific tools, and achieves efficient orchestration of heterogeneous research tools via intention-aware dynamic tool retrieval and hot-plug mechanisms. To address long-context and large-scale data challenges in scientific settings, S1-NexusAgent introduces object-reference-based sparse context management, which enables sub-task context isolation and intermediate result compression. Building on this, a Critic Agent automatically evaluates complete execution trajectories and distills high-quality research paths into reusable Scientific Skills, forming a closed loop for continuous self-evolution, which is valuable for sustainable and long-horizon scientific research. Experiments on authoritative scientific benchmarks involving long-horizon planning and complex specialized tool orchestration, including biomini-eval (biology), ChemBench (chemistry), and MatSciBench (material science), demonstrate that S1-NexusAgent achieves state-of-the-art performance, validating its effectiveness and generalization capability in complex scientific tasks.

Chemical reaction datasets such as USPTO suffer from substantial incompleteness, frequently missing byproducts, co-reactants, and stoichiometric coefficients. This limits their applicability and reliability in downstream applications. Here, we introduce CompleteRXN, a large-scale supervised benchmark for reaction completion under realistic missing-data conditions. We construct a dataset of aligned incomplete and atom-balanced reactions by mapping USPTO records to curated mechanistic reactions. We evaluate representative baselines, including a novel encoder-decoder reaction completion model with constrained decoding, the Constrained Reaction Balancer (CRB), and a recent algorithmic method, SynRBL. On our CompleteRXN benchmark, the CRB achieves high performance across splits of increasing difficulty, reaching 99.20% equivalence accuracy on the random split and 91.12% on the extreme out-of-distribution split. SynRBL produces many balanced and chemically plausible completions, but with lower accuracy on the benchmark test splits. Across all methods, performance degrades with increasing incompleteness. We observe a substantial drop when evaluating on reactions outside the benchmark (full uncurated USPTO), highlighting the gap between benchmark performance and practical robustness and motivating future work.

Large Action Models (LAMs) extend large language models by enabling autonomous decision-making and tool execution, making them promising for automating scientific workflows. However, scientific workflows impose strict requirements on reproducibility, auditability, and deterministic execution, which are not satisfied by generic LLM-based agents. Unconstrained action generation can lead to silent state changes, non-deterministic executions, and irreproducible experimental results, limiting the applicability of LAMs in scientific settings. In this paper, we propose R-LAM, a reproducibility-constrained framework for applying Large Action Models to scientific workflow automation. R-LAM introduces structured action schemas, deterministic execution policies, and explicit provenance tracking to ensure that every action and intermediate artifact is auditable and replayable. The framework supports failure-aware execution loops and controlled workflow forking, enabling iterative experimentation without compromising reproducibility. We implement R-LAM as a lightweight Python framework and release it as an open-source PyPI package to facilitate reproducible research. An experimental evaluation of representative scientific workflows demonstrates that R-LAM improves reproducibility success rates and execution reliability compared to unconstrained LLM-based agents, while retaining adaptive control over workflow execution.

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. To address the slow convergence of the kappa=pm1 states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10^{-8} Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schr\"odinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

Forward latent world models predict how actions change a scene, but recover actions for a desired change only through expensive test-time search. We introduce INTACT (INtent-To-ACTion), an end-to-end JEPA that turns action-labeled, reward-free trajectories into a deployable intent-to-action interface. Each transition supplies physical intent z_{t+1}-z_t, while a future goal supplies deployment intent sg(z_g)-z_t. The architecture is isomorphic between the local and goal motion-intent backbone-input graphs through an identical four-slot grammar and shared parameters, and between supported local and goal motion-intent families through action-law semantics induced by the same predictor rather than pointwise latent equality. INTACT also provides intact transfer from RGB evidence to action-effective latent intent coordinates and from intent families to their corresponding action-law families. Asymmetric endpoint gradients ground physical successors and fix future goals as anchors, joining representation learning and control without pointwise latent matching or globally linear dynamics. The resulting coordinates support a robust distributional action law: its conditional mean serves directly as a search-free policy, while sampling remains available for diversity or optional verification. On the four official LeWM tasks, one-epoch, zero-search models reach 85.78\%, 100.00\%, 97.67\%, and 97.89\% success. Optional local CEM centered on the Direct plan reaches 96.86\% macro success using 384 instead of 9,000 candidate sequences, reducing sampling by 23.44times while improving pure CEM by 16.00 points. One shared four-task encoder reaches 89.39\% E5 Direct macro and improves every task over jointly trained LeWM, while predicted--expert action-family kNN tracks Direct success at r=0.954. Direct inference takes 2.9--5.5 ms.

Computer-use agents need to reliably ground action targets in complex desktop scenes, where multiple applications, overlapping windows, and visually similar controls compete for attention. Existing training data rarely pair such scenes with dense annotations or vary them in a controlled way. We introduce DeskForge, a controllable desktop environment that composes and explores real applications to generate large-scale supervision for computer-use agents. It varies application states, content, window layout, appearance, and resolution, and fuses screenshots, accessibility trees, and window geometry into dense element annotations while recording the outcome of each executed action. Using this environment, we construct DeskForge-1M, a corpus of 1.2M annotated desktop observations containing 159.7M element instances. We fine-tune four vision-language models on 200K grounding examples drawn from DeskForge-1M. All four improve across held-out desktop conditions and on all five external GUI grounding benchmarks; for Qwen3.5-4B, accuracy increases by 11.51 percentage points on ScreenSpot-Pro and 10.11 points on OSWorld-G. The gains also translate to long-horizon task completion: under a fixed planner, the fine-tuned action models solve more WebArena-Infinity and OpenApps tasks, with Qwen3.5-4B increasing from 31 to 50 of 119 tasks and from 3 to 15 of 100 tasks, respectively. These results show that controllable composition of real desktop environments provides a scalable source of supervision for improving both GUI grounding and long-horizon computer use. The framework code, the dataset, and the fine-tuned model are available from the project page: https://saidgurbuz.github.io/deskforge/

Large Language Models (LLMs) are increasingly used in empirical software engineering (ESE) to automate or assist annotation tasks such as labeling commits, issues, and qualitative artifacts. Yet the reliability and reproducibility of such annotations remain underexplored. Existing studies often lack standardized measures for reliability, calibration, and drift, and frequently omit essential configuration details. We argue that LLM-based annotation should be treated as a measurement process rather than a purely automated activity. In this position paper, we outline the Operationalization for LLM-based Annotation Framework (OLAF), a conceptual framework that organizes key constructs: reliability, calibration, drift, consensus, aggregation, and transparency. The paper aims to motivate methodological discussion and future empirical work toward more transparent and reproducible LLM-based annotation in software engineering research.

Multimodal reasoning provides robotic foundation models with predictive context needed for reliable action generation. However, language-based reasoning captures task semantics but struggles to express fine-grained physical dynamics, while latent reasoning models future state evolution but offers limited structure for organizing these dynamics into reusable reasoning primitives. To bridge this gap, we introduce PhysWord, a reasoning-before-acting foundation model built on Physical Words, which use atomic action verbs as shared semantic anchors for continuous representations of physical dynamics. Specifically, PhysWord predicts upcoming atomic action words and directly aligns their contextual hidden states with latent targets derived from the corresponding future observations. Building on these primitives, we construct a temporally structured PhysWord space with visual and optional tactile variants of each action word. Autoregressively predicting Physical Words across future timesteps captures transitions between execution stages, providing structured multimodal context for action generation. PhysWord achieves state-of-the-art success rates of 90.3\% on visuotactile UniVTAC and 99.6\% on vision-based LIBERO-Long, and outperforms competing methods on real-world tasks using bimanual grippers and dexterous hands. Further evaluations demonstrate that our structured latent reasoning framework generalizes to unseen scenarios and enables long-horizon manipulation. Project page: https://nvidia-isaac.github.io/video_to_data/physicalword/

Simulating atomic-scale processes, such as protein dynamics and catalytic reactions, is crucial for advancements in biology, chemistry, and materials science. Machine learning force fields (MLFFs) have emerged as powerful tools that achieve near quantum mechanical accuracy, with promising generalization capabilities. However, their practical use is often limited by long inference times compared to classical force fields, especially when running extensive molecular dynamics (MD) simulations required for many biological applications. In this study, we introduce BoostMD, a surrogate model architecture designed to accelerate MD simulations. BoostMD leverages node features computed at previous time steps to predict energies and forces based on positional changes. This approach reduces the complexity of the learning task, allowing BoostMD to be both smaller and significantly faster than conventional MLFFs. During simulations, the computationally intensive reference MLFF is evaluated only every N steps, while the lightweight BoostMD model handles the intermediate steps at a fraction of the computational cost. Our experiments demonstrate that BoostMD achieves an eight-fold speedup compared to the reference model and generalizes to unseen dipeptides. Furthermore, we find that BoostMD accurately samples the ground-truth Boltzmann distribution when running molecular dynamics. By combining efficient feature reuse with a streamlined architecture, BoostMD offers a robust solution for conducting large-scale, long-timescale molecular simulations, making high-accuracy ML-driven modeling more accessible and practical.

Web agents perceive web pages through an observation space, yet its granularity has remained an underexamined design choice. Existing work treats observation at the same element-level granularity as the action space, leaving the page's functional organization implicit and forcing the agent to infer it from element-level signals at every step. We argue observation should instead operate at the granularity of functional regions, parts of the page that each serve a distinct purpose. We propose Region4Web, a framework that reorganizes the AXTree into functional regions through hierarchical decomposition and semantic abstraction, exposing the page's functional organization as the basis for page state understanding. Moreover, we propose PageDigest, a web-specific inference pipeline that delivers this region-level observation to the actor agent as a compact per-page digest that persists across steps. On the WebArena benchmark, PageDigest substantially reduces observation length while improving overall task success rate across diverse backbone large language models (LLMs) and established agent methods, regardless of backbone capacity. These results show that operating at the granularity of functional regions delivers a more compact and informative basis for the actor agent than element-level processing alone.

LLM-based agents have shown strong potential for solving complex multi-step tasks, yet existing performance improvements often rely on either scaling to larger backbone models or task-specific fine-tuning. The former incurs substantial computational costs, while the latter typically generalizes poorly across different tasks. Although prompt-based control is training-free and broadly applicable, existing methods still leave input-output dependencies between subtasks implicit in textual trajectories, making verified intermediate results difficult to reuse. To address these limitations, we propose Atomic Task Graph (ATG), a unified control framework for planning and execution. Specifically, ATG maintains an explicit graph to expose dependencies and support reuse. During planning, it recursively decomposes a high-level task into subtasks, forming a sequence of directed acyclic graphs (DAGs) whose evolution can be traced. During execution, the dependencies exposed by ATG allow independent branches to be executed in parallel, thereby improving execution efficiency. When failures are detected, ATG leverages the graph evolution history to localize the error source and repair only the affected region, preserving validated regions unchanged. Experiments show that ATG consistently outperforms strong baselines in success rate and execution efficiency across three interactive benchmarks using only 7B-8B backbones.

Agentic AI systems increasingly act through heterogeneous runtimes: local coding hooks, SDK tools, browser automation, managed-agent traces, API gateways, and workflow engines. A single operational act such as publishing code, changing identity state, moving money, or exporting data may therefore be represented by many incompatible runtime records. This makes a basic governance question difficult to answer: what action was actually approved, what evidence binds the approval to execution, and can an independent verifier reproduce the same action identity later? This paper presents Canonical Action Verification and Attestation (CAVA), a runtime-semantics layer for converting heterogeneous agent activity into canonical runtime action objects. CAVA is positioned below Proof-Carrying Agent Actions (PCAA): PCAA defines the deployer-owned route-review-prove governance process, while CAVA defines the stable action object that process governs. The paper formalizes canonical action identity, semantic pattern detection, approval binding, receipt integrity, runtime-portable projection, and optional attestation substrates. We study a reference implementation through a 96-seed, 384-variant benchmark covering semantic equivalence, semantic separation, wrapper bypass, false-positive control, approval binding, receipt reproducibility, attestation tamper detection, runtime portability, semantic pattern detection, policy degradation, and Azure deployment drills. The contribution is a systems formulation of action-level canonicalization and policy-addressable semantic patterns as a necessary substrate for deployer-side AI governance.

Current LLM coding agents are predominantly trained on composite benchmarks (e.g., bug fixing), which often leads to task-specific overfitting and limited generalization. To address this, we propose a novel scaling paradigm that shifts the focus from task-level optimization to atomic skill mastery. We first formalize five fundamental atomic skills, code localization, code editing, unit-test generation, issue reproduction, and code review, that serve as the basis vectors for complex software engineering tasks. Compared with composite coding tasks, these atomic skills are more generalizable and composable. Then, we scale coding agents by performing joint RL over atomic skills. In this manner, atomic skills are consistently improved without negative interference or trade-offs between them. Notably, we observe that improvements in these atomic skills generalize well to other unseen composite coding tasks, such as bug-fixing, code refactoring, machine learning engineering, and code security. The observation motivates a new scaling paradigm for coding agents by training with atomic skills. Extensive experiments demonstrate the effectiveness of our proposed paradigm. Notably, our joint RL improves average performance by 18.7% on 5 atomic skills and 5 composite tasks.

LLM-based annotation has advanced rapidly, yet existing benchmarks remain misaligned with real-world practice. Actual annotation often involves lengthy, task-specific guidelines, and different annotators may produce divergent but reasonable judgments, especially on boundary cases, where single-labeled dataset fail to reflect this disagreement. This gap also limits existing single-agent and workflow-based annotation systems, which often lack adaptability to complex, evolving guidelines. To bridge this gap, we introduce ANT-A Benchmark, a real-world multi-annotator benchmark spanning 7 datasets across domains and modalities, with task-specific guidelines and 5 independent human labels per instance. ANT-A enables a distribution-aware evaluation, using Fleiss kappa to assess how closely model annotations align with human labeling distributions. We further propose ANT-OR, a multi-agent annotation framework that refines prompts by distilling contrastive decision rules from positive and negative feedback. Experiments show that ANT-OR improves agreement@>=2 accuracy by 4.5 points over the strongest baseline and achieves the highest alignment with human annotator distributions as measured by Fleiss kappa within 2 points. Code and benchmark are available at https://github.com/Krueske/ANT-OR.

Text-to-motion generation is a crucial task in computer vision, which generates the target 3D motion by the given text. The existing annotated datasets are limited in scale, resulting in most existing methods overfitting to the small datasets and unable to generalize to the motions of the open domain. Some methods attempt to solve the open-vocabulary motion generation problem by aligning to the CLIP space or using the Pretrain-then-Finetuning paradigm. However, the current annotated dataset's limited scale only allows them to achieve mapping from sub-text-space to sub-motion-space, instead of mapping between full-text-space and full-motion-space (full mapping), which is the key to attaining open-vocabulary motion generation. To this end, this paper proposes to leverage the atomic motion (simple body part motions over a short time period) as an intermediate representation, and leverage two orderly coupled steps, i.e., Textual Decomposition and Sub-motion-space Scattering, to address the full mapping problem. For Textual Decomposition, we design a fine-grained description conversion algorithm, and combine it with the generalization ability of a large language model to convert any given motion text into atomic texts. Sub-motion-space Scattering learns the compositional process from atomic motions to the target motions, to make the learned sub-motion-space scattered to form the full-motion-space. For a given motion of the open domain, it transforms the extrapolation into interpolation and thereby significantly improves generalization. Our network, DSO-Net, combines textual decomposition and sub-motion-space scattering to solve the open-vocabulary motion generation. Extensive experiments demonstrate that our DSO-Net achieves significant improvements over the state-of-the-art methods on open-vocabulary motion generation. Code is available at https://vankouf.github.io/DSONet/.

Tool-using agents make consequential changes to external state, yet correct outcomes do not guarantee that their actions were supported by evidence established beforehand. We study where this evidence-to-action chain breaks as agents move from deciding whether to act to executing single actions and dependent workflows. Across ten model-harness configurations, strong static action assessment can coexist with much weaker interactive execution. Failures often begin before execution: agents stop with incomplete investigation or act before required evidence is established. Once required evidence is obtained, single-action execution is usually reliable, while multi-action workflows additionally expose unresolved prerequisites and incomplete execution. For this analysis, we introduce SafeActBench, comprising 656 cases across six operational domains and five protocols that progress from static action judgment and investigated non-action to single- and multi-action workflows. A provenance-bound Evidence Ledger and deterministic trajectory evaluator track what information was established, when actions occurred, and whether downstream dependencies were satisfied. These results show that failures arise not only from missing information, but also from how agents use established evidence when deciding and executing actions.

Open-source scientific software is a major driver of scientific progress, yet its development and reuse remain difficult in collaborative settings. Researchers repeatedly face four recurring challenges: discovering and reproducing existing routines, adapting them for new use cases, sharing and scaling them across collaborators, and stabilizing them with reproducible execution environments. We present Album, an open-source framework for packaging and sharing scientific routines as executable artifacts through two minimal primitives: (i) the solution, a Python-native executable entry point that combines machine-readable metadata, arguments, environment specifications, and lifecycle hooks; and (ii) the catalog, a decentralized, git-native distribution mechanism with indexed search and optional web rendering for discovery, provenance, and governance. Album uses a two-context execution model in which a host controller evaluates manifests and prepares per-solution environments, while lifecycle hooks execute inside isolated solution environments. This design supports reproducible execution, post-environment setup, and the composition of routines with incompatible dependencies. Album can be used in conjunction with LLM agents: solutions can be drafted and revised with LLM assistance, and a MCP interface exposes cataloged solutions as callable tools for tool-grounded discovery and orchestration. We evaluate Album through four realworld imaging deployments spanning interactive visualization of electron microscopy data, integration of multiple segmentation methods, the orchestration of cryo-electron tomography competition workflows, and mineral quantification pipelines. Overall, Album complements package managers, workflow systems, and container runtimes by making scientific routines executable, shareable artifacts. Documentation and examples are available at https://album.solutions.

Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating structure elucidation and spectral simulation, current progress is severely impeded by the reliance on synthetic datasets, which introduces significant domain shifts when applied to real-world experimental spectra. Furthermore, the lack of standardized evaluation protocols and rigorous data splitting strategies frequently leads to unfair comparisons and data leakage. To address these challenges, we introduce NMRGym, the largest and most comprehensive standardized dataset and benchmark derived from high-quality experimental NMR data to date. Comprising 269,999 unique molecules paired with high-fidelity ^1H and ^{13}C spectra, NMRGym bridges the critical gap between synthetic approximations and real-world diversity. We implement a strict quality control pipeline and unify data formats to ensure fair comparison. To strictly prevent data leakage, we enforce a scaffold-based split. Additionally, we provide fine-grained peak-atom level annotations to support future usage. Leveraging this resource, we establish a comprehensive evaluation suite covering diverse downstream tasks, including structure elucidation, functional group prediction from NMR, toxicity prediction from NMR, and spectral simulation, benchmarking representative state-of-the-art methodologies. Finally, we release an open-source leadboard with an automated leaderboard to foster community collaboration and standardize future research. The dataset, benchmark and leaderboard are publicly available at blue{https://AIMS-Lab-HKUSTGZ.github.io/NMRGym/}.

Language agents have demonstrated autonomous decision-making abilities by reasoning with foundation models. Recently, efforts have been made to train language agents for performance improvement, with multi-step reasoning and action trajectories as the training data. However, collecting such trajectories still requires considerable human effort, by either artificial annotation or implementations of diverse prompting frameworks. In this work, we propose A^3T, a framework that enables the Autonomous Annotation of Agent Trajectories in the style of ReAct. The central role is an ActRe prompting agent, which explains the reason for an arbitrary action. When randomly sampling an external action, the ReAct-style agent could query the ActRe agent with the action to obtain its textual rationales. Novel trajectories are then synthesized by prepending the posterior reasoning from ActRe to the sampled action. In this way, the ReAct-style agent executes multiple trajectories for the failed tasks, and selects the successful ones to supplement its failed trajectory for contrastive self-training. Realized by policy gradient methods with binarized rewards, the contrastive self-training with accumulated trajectories facilitates a closed loop for multiple rounds of language agent self-improvement. We conduct experiments using QLoRA fine-tuning with the open-sourced Mistral-7B-Instruct-v0.2. In AlfWorld, the agent trained with A^3T obtains a 1-shot success rate of 96%, and 100% success with 4 iterative rounds. In WebShop, the 1-shot performance of the A^3T agent matches human average, and 4 rounds of iterative refinement lead to the performance approaching human experts. A^3T agents significantly outperform existing techniques, including prompting with GPT-4, advanced agent frameworks, and fully fine-tuned LLMs.

Large-scale chemical reaction datasets are crucial for AI research in chemistry. However, existing chemical reaction data often exist as images within papers, making them not machine-readable and unusable for training machine learning models. In response to this challenge, we propose the RxnCaption framework for the task of chemical Reaction Diagram Parsing (RxnDP). Our framework reformulates the traditional coordinate prediction driven parsing process into an image captioning problem, which Large Vision Language Models (LVLMs) handle naturally. We introduce a strategy termed BBox and Index as Visual Prompt (BIVP), which uses our state-of-the-art molecular detector, MolYOLO, to pre-draw molecular bounding boxes and indices directly onto the input image. This turns the downstream parsing into a natural-language description problem. Extensive experiments show that the BIVP strategy significantly improves structural extraction quality while simplifying model design. We further construct the RxnCaption-15k dataset, an order of magnitude larger than prior real-world literature benchmarks, with a balanced test subset across four layout archetypes. Experiments demonstrate that RxnCaption-VL achieves state-of-the-art performance on multiple metrics. We believe our method, dataset, and models will advance structured information extraction from chemical literature and catalyze broader AI applications in chemistry. We will release data, models, and code on GitHub.

Artificial intelligence has advanced scientific discovery, but most AI4Science systems remain fragmented tools that rely on humans to coordinate problem formulation, literature grounding, model use, simulation, validation, and knowledge reuse. This paper presents SCION (Scientific Collaborative Innovation with Agentic Organizational Nexus), an agentic scientific operating system that acts as an organizational nexus. Through a Science Agent serving as a Meta-Harness, SCION connects scientific tasks, tools, agents, artifacts, and memory, transforming research into an executable, auditable, and reusable operational process. At its core is the Research Execution Plan (REP), which compiles high-level scientific intent into staged objectives, dependencies, verification checkpoints, tool requirements, expected artifacts, and fallback conditions. SCION further integrates hierarchical multi-agent execution, profile-driven specialization, selective context construction, governed delegation, and layered epistemic memory to support long-horizon scientific work. We formulate discovery under SCION as Target-conditioned Inverse Search and extend it to hidden-target settings through batch active search under finite experimental budgets. Applications in materials analysis, molecule design, and protein or antibody screening, together with experiments on scientific reading, idea generation, molecule generation, and antibody screening, show that SCION outperforms existing autonomous research-agent baselines, especially in decomposition, verification, refinement, and memory reuse. Overall, SCION shifts AI from isolated tools toward a coordinated operational layer for traceable and reusable scientific innovation.

We introduce GUI-360^circ, a large-scale, comprehensive dataset and benchmark suite designed to advance computer-using agents (CUAs). CUAs present unique challenges and is constrained by three persistent gaps: a scarcity of real-world CUA tasks, the lack of automated collection-and-annotation pipelines for multi-modal trajectories, and the absence of a unified benchmark that jointly evaluates GUI grounding, screen parsing, and action prediction. GUI-360^circ addresses these gaps with an LLM-augmented, largely automated pipeline for query sourcing, environment-template construction, task instantiation, batched execution, and LLM-driven quality filtering. The released corpus contains over 1.2M executed action steps across thousands of trajectories in popular Windows office applications, and includes full-resolution screenshots, accessibility metadata when available, instantiated goals, intermediate reasoning traces, and both successful and failed action trajectories. The dataset supports three canonical tasks, GUI grounding, screen parsing, and action prediction, and a hybrid GUI+API action space that reflects modern agent designs. Benchmarking state-of-the-art vision--language models on GUI-360^circ reveals substantial out-of-the-box shortcomings in grounding and action prediction; supervised fine-tuning and reinforcement learning yield significant gains but do not close the gap to human-level reliability. We release GUI-360^circ and accompanying code to facilitate reproducible research and accelerate progress on robust desktop CUAs. The full dataset has been made public on https://huggingface.co/datasets/vyokky/GUI-360.

Autonomous agents powered by multimodal large language models have been developed to facilitate task execution on mobile devices. However, prior work has predominantly focused on atomic tasks -- such as shot-chain execution tasks and single-screen grounding tasks -- while overlooking the generalization to compositional tasks, which are indispensable for real-world applications. This work introduces UI-NEXUS, a comprehensive benchmark designed to evaluate mobile agents on three categories of compositional operations: Simple Concatenation, Context Transition, and Deep Dive. UI-NEXUS supports interactive evaluation in 20 fully controllable local utility app environments, as well as 30 online Chinese and English service apps. It comprises 100 interactive task templates with an average optimal step count of 14.05. Experimental results across a range of mobile agents with agentic workflow or agent-as-a-model show that UI-NEXUS presents significant challenges. Specifically, existing agents generally struggle to balance performance and efficiency, exhibiting representative failure modes such as under-execution, over-execution, and attention drift, causing visible atomic-to-compositional generalization gap. Inspired by these findings, we propose AGENT-NEXUS, a lightweight and efficient scheduling system to tackle compositional mobile tasks. AGENT-NEXUS extrapolates the abilities of existing mobile agents by dynamically decomposing long-horizon tasks to a series of self-contained atomic subtasks. AGENT-NEXUS achieves 24% to 40% task success rate improvement for existing mobile agents on compositional operation tasks within the UI-NEXUS benchmark without significantly sacrificing inference overhead. The demo video, dataset, and code are available on the project page at https://ui-nexus.github.io.

Autonomous scientific research agents are increasingly applied to end-to-end scientific workflows, including literature review, data analysis, experimentation, and report generation. However, open-ended research tasks often do not clearly specify the analyses, methods, and success criteria required to complete the task. As a result, agents may miss important analyses, use inappropriate methods, or draw conclusions that are insufficiently supported by evidence. To address the problem, we present AutoSciRub, an evaluation-first framework that induces a task-specific executable rubric before research execution, and uses it to guide execution, criterion-level verification as well as iterative revision. AutoSciRub decomposes an underspecified instruction into atomic scientific goals, grounds them in relevant literature and task-visible data, and synthesizes specific, actionable, and verifiable criteria. The resulting rubric makes implicit experimental and evidential requirements explicit, providing guidance for experiments and analyses. During revision, rubric-guided verification identifies unmet criteria and enables targeted refinement of the research report and its supporting artifacts. On ResearchClawBench, AutoSciRub consistently improves all tested configurations, with an average gain of 2.08 points across three backbone LLMs under the fixed Codex harness and 2.95 points across three agent harnesses using a fixed DeepSeek-V4-Flash backbone. On a randomly sampled 20-task subset of AstaBench E2E Discovery, AutoSciRub further achieves an average improvement of 16.8 points across three agent harnesses, while maintaining or increasing the number of successfully completed tasks. These results demonstrate that evaluation-first guidance provides an effective and generalizable control mechanism for autonomous scientific research (Code: https://github.com/zjunlp/AutoSciRub).

A growing number of papers are published in the area of superconducting materials science. However, novel text and data mining (TDM) processes are still needed to efficiently access and exploit this accumulated knowledge, paving the way towards data-driven materials design. Herein, we present SuperMat (Superconductor Materials), an annotated corpus of linked data derived from scientific publications on superconductors, which comprises 142 articles, 16052 entities, and 1398 links that are characterised into six categories: the names, classes, and properties of materials; links to their respective superconducting critical temperature (Tc); and parametric conditions such as applied pressure or measurement methods. The construction of SuperMat resulted from a fruitful collaboration between computer scientists and material scientists, and its high quality is ensured through validation by domain experts. The quality of the annotation guidelines was ensured by satisfactory Inter Annotator Agreement (IAA) between the annotators and the domain experts. SuperMat includes the dataset, annotation guidelines, and annotation support tools that use automatic suggestions to help minimise human errors.

Multimodal agents for computer use rely exclusively on primitive actions (click, type, scroll) that require accurate visual grounding and lengthy execution chains, leading to cascading failures and performance bottlenecks. While other agents leverage rich programmatic interfaces (APIs, MCP servers, tools), computer-use agents (CUAs) remain isolated from these capabilities. We present UltraCUA, a foundation model that bridges this gap through hybrid action -- seamlessly integrating GUI primitives with high-level programmatic tool calls. To achieve this, our approach comprises four key components: (1) an automated pipeline that scales programmatic tools from software documentation, open-source repositories, and code generation; (2) a synthetic data engine producing over 17,000 verifiable tasks spanning real-world computer-use scenarios; (3) a large-scale high-quality hybrid action trajectory collection with both low-level GUI actions and high-level programmatic tool calls; and (4) a two-stage training pipeline combining supervised fine-tuning with online reinforcement learning, enabling strategic alternation between low-level and high-level actions. Experiments with our 7B and 32B models demonstrate substantial improvements over state-of-the-art agents. On OSWorld, UltraCUA models achieve an average 22% relative improvement over base models, while being 11% faster in terms of steps. Out-of-domain evaluation on WindowsAgentArena shows our model reaches 21.7% success rate, outperforming baselines trained on Windows data. The hybrid action mechanism proves critical, reducing error propagation while maintaining execution efficiency.

Computer Use Agents (CUAs) can act through both atomic GUI actions, such as click and type, and high-level tool calls, such as API-based file operations, but this hybrid action space often leaves them uncertain about when to continue with GUI actions or switch to tools, leading to suboptimal execution paths. This difficulty stems from the scarcity of high-quality interleaved GUI-Tool trajectories, the cost and brittleness of collecting real tool trajectories, and the lack of trajectory-level supervision for GUI-Tool path selection. In this paper, we propose ToolCUA, an end-to-end agent designed to learn optimal GUI-Tool path selection through a staged training paradigm. We first introduce an Interleaved GUI-Tool Trajectory Scaling Pipeline that repurposes abundant static GUI trajectories and synthesizes a grounded tool library, enabling diverse GUI-Tool trajectories without manual engineering or real tool-trajectory collection. We then perform Tool-Bootstrapped GUI RFT, combining warmup SFT with single-turn RL to improve decisions at critical GUI-Tool switching points. Finally, we optimize ToolCUA with Online Agentic RL in a high-fidelity GUI-Tool environment, guided by a Tool-Efficient Path Reward that encourages appropriate tool use and shorter execution paths. Experiments on OSWorld-MCP show that ToolCUA achieves 46.85% accuracy, a relative improvement of approximately 66% over the baseline, establishing a new state of the art among models of comparable scale. It also improves by 3.9% over GUI-only settings, demonstrating effective GUI-Tool orchestration. The results further suggest that training in a hybrid action space is a promising paradigm for real-world digital agents. Open-sourced here: https://x-plug.github.io/ToolCUA/

Digital Adoption Platforms (DAPs) are embedded overlays widely used on web systems to guide users through operations inside a page, helping them get started with unfamiliar interfaces quickly. Completing a real task, however, rarely means clicking a few buttons on a single page: it takes a sequence of actions that unfolds across changing page states. Prior studies have also treated automated web agent actions and guide text generation as two separate problems, and most of them feed models textual page representations such as the DOM or accessibility trees rather than the rendered screens that humans actually operate on. In this work we introduce MAG, the first benchmark that unifies task execution and guide writing into a single Multimodal Action and Guide task, with two grounding schemes over screenshots: Set-of-Mark element selection and raw pixel coordinates. We further build a complete harness for this compound task, covering annotation with LLM assistance and human verification, training, evaluation in live environments, and joint metrics for actions and guides. With this harness we evaluate frontier API models and open multimodal models, and report detailed analyses. Finally, we design a GRPO training method augmented with expert trajectories, which nearly doubles the success rate of a supervised 9B agent (from 6.9% to 13.2%) and improves guide quality at the same time. Even the strongest model completes fewer than 40% of the tasks, leaving ample room for future research.

Vision-Language-Action (VLA) policies achieve strong performance in robotic manipulation but remain brittle once execution deviates from nominal trajectories. We propose CARE (Corrective Atomic Robotic Execution), a framework that improves recovery by learning from failures encountered during execution. Instead of generating corrective data from manually designed or random perturbations, CARE collects failed rollouts, models stage-conditioned post-failure deviations, and uses the resulting empirical distributions to synthesize representative failure states and corrective demonstrations. At inference time, CARE combines stage-wise planning with physically grounded 3D monitoring to trigger atomic adjustments or re-operations while preserving task progress. We further introduce the Failure State Recovery Benchmark (FSR-Bench), which evaluates recovery from intermediate failure states under local deviations and structural anomalies. Experiments across multiple VLA backbones, simulation benchmarks, and real-world dual-arm tasks show consistent improvements, with average task-success gains of 14.5 points in simulation and 15.9 points in the real world. Code, models, and data are available at https://github.com/xiaojunlan/care

This paper presents a new challenging information extraction task in the domain of materials science. We develop an annotation scheme for marking information on experiments related to solid oxide fuel cells in scientific publications, such as involved materials and measurement conditions. With this paper, we publish our annotation guidelines, as well as our SOFC-Exp corpus consisting of 45 open-access scholarly articles annotated by domain experts. A corpus and an inter-annotator agreement study demonstrate the complexity of the suggested named entity recognition and slot filling tasks as well as high annotation quality. We also present strong neural-network based models for a variety of tasks that can be addressed on the basis of our new data set. On all tasks, using BERT embeddings leads to large performance gains, but with increasing task complexity, adding a recurrent neural network on top seems beneficial. Our models will serve as competitive baselines in future work, and analysis of their performance highlights difficult cases when modeling the data and suggests promising research directions.

Large Language Models (LLMs) have exhibited significant potential in performing diverse tasks, including the ability to call functions or use external tools to enhance their performance. While current research on function calling by LLMs primarily focuses on single-turn interactions, this paper addresses the overlooked necessity for LLMs to engage in multi-turn function calling--critical for handling compositional, real-world queries that require planning with functions but not only use functions. To facilitate this, we introduce an approach, BUTTON, which generates synthetic compositional instruction tuning data via bottom-up instruction construction and top-down trajectory generation. In the bottom-up phase, we generate simple atomic tasks based on real-world scenarios and build compositional tasks using heuristic strategies based on atomic tasks. Corresponding functions are then developed for these compositional tasks. The top-down phase features a multi-agent environment where interactions among simulated humans, assistants, and tools are utilized to gather multi-turn function calling trajectories. This approach ensures task compositionality and allows for effective function and trajectory generation by examining atomic tasks within compositional tasks. We produce a dataset BUTTONInstruct comprising 8k data points and demonstrate its effectiveness through extensive experiments across various LLMs.

The behavior of biomolecular complexes is governed by chemically specific interactions and often involves rare events that atomistic molecular dynamics struggle to capture within accessible timescales. Here we introduce AMARO v2.0, a coarse-grained neural network potential that retains all heavy atoms and treats solvent implicitly. Hydrogen-aware bead types and total-charge conditioning provide a shared representation for proteins, drug-like molecules, and their complexes, including ternary protein-protein-ligand systems. The model preserves folded proteins and captures key features of protein conformational free-energy landscapes. Across 262 complexes spanning 11 targets, the learned potential retains most ligand poses, although quaternary structure reorientation is observed for the HIF2A ternary complex. In targeted case studies, AMARO v2.0 distinguishes the two protonation states of trypsin-benzamidine and reaches the crystal binding pose in 3.3-fold more trajectories than all-atom molecular mechanics at a fixed estimated GPU-time budget. The same framework also recovers a reference binding pose in TYK2 and supports binding free-energy estimation for both trypsin-benzamidine and TYK2-EJM31, although the resulting values are more energetically favorable than the experimental references. SHP2 and CDK8 systems expose remaining limitations in binding-pose recovery and site specificity, respectively. Together, these results support AMARO v2.0 as a shared heavy-atom potential for biomolecular complex dynamics.

Based on their superior comprehension and reasoning capabilities, Large Language Model (LLM) driven agent frameworks have achieved significant success in numerous complex reasoning tasks. ReAct-like agents can solve various intricate problems step-by-step through progressive planning and tool calls, iteratively optimizing new steps based on environmental feedback. However, as the planning capabilities of LLMs improve, the actions invoked by tool calls in ReAct-like frameworks often misalign with complex planning and challenging data organization. Code Action addresses these issues while also introducing the challenges of a more complex action space and more difficult action organization. To leverage Code Action and tackle the challenges of its complexity, this paper proposes Policy and Action Dual-Control Agent (PoAct) for generalized applications. The aim is to achieve higher-quality code actions and more accurate reasoning paths by dynamically switching reasoning policies and modifying the action space. Experimental results on the Agent Benchmark for both legal and generic scenarios demonstrate the superior reasoning capabilities and reduced token consumption of our approach in complex tasks. On the LegalAgentBench, our method shows a 20 percent improvement over the baseline while requiring fewer tokens. We conducted experiments and analyses on the GPT-4o and GLM-4 series models, demonstrating the significant potential and scalability of our approach to solve complex problems.

Generalization in multi-arm collaboration can be studied as composing familiar atomic skills in new ways across arms. However, existing evaluations offer limited insight into which training and architectural choices support this ability under different coordination requirements. We introduce ACG-Bench, a benchmark for Arm-wise Compositional Generalization that provides a common testbed for studying skill recomposition in dual-arm policies. It contains 23 task--condition pairs across 8 task families, with 6 in-domain conditions and 17 unseen compositions covering reordering, synchronization, their combination, and cross-task composition. All methods receive the same per-arm atomic prompts, and success requires achieving the task goal while satisfying physical milestones and specified order or timing constraints. Using π_{0.5} as a common vision-language-action backbone, we compare representative data-augmentation and architectural strategies with shared source data and a common evaluation protocol. Our architectural study examines arm-token grouping, skill-specific LoRA adapters (SkillLoRA), and arm-wise attention (AWA), highlighting the complementarity of skill-conditioned parameters and attention structure. Combining these choices yields AE-VLA, which achieves 21.53\% generalization success in simulation, compared with 2.94\% for Single π_{0.5}, 3.06\% for MA-VLA, and 5.53\% for two independently controlled π_{0.5} policies. On physical SO101 robots, AE-VLA reaches 39.00\% mean success across five unseen conditions, compared with 10.00\% for the strongest baseline. These findings provide empirical guidance for designing dual-arm policies that generalize beyond fixed training routines.

The SZZ algorithm is the dominant technique for identifying bug-inducing commits and underpins many software engineering tasks, such as defect prediction and vulnerability analysis. Despite numerous variants, including recent LLM-based approaches, performance remains limited on developer-annotated datasets (e.g., recall of 0.552 on the Linux kernel). A key limitation is the reliance on git blame, which traces line-level changes within the same file, failing in common scenarios such as ghost and cross-file cases-making nearly one-quarter of bug-inducing commits inherently untraceable. Moreover, current approaches follow fixed pipelines that restrict iterative reasoning and exploration, unlike developers who investigate bugs through an interactive, multi-tool process. To address these challenges, we propose AgentSZZ, an agent-based framework that leverages LLM-driven agents to explore repositories and identify bug-inducing commits. Unlike prior methods, AgentSZZ integrates task-specific tools, domain knowledge, and a ReAct-style loop to enable adaptive and causal tracing of bugs. A structured compression module further improves efficiency by reducing redundant context while preserving key evidence. Extensive experiments on three widely used datasets show that AgentSZZ consistently outperforms state-of-the-art SZZ algorithms across all settings, achieving F1-score gains of up to 27.2% over prior LLM-based approaches. The improvements are especially pronounced in challenging scenarios such as cross-file and ghost commits, with recall gains of up to 300% and 60%, respectively. Ablation studies show that task-specific tools and domain knowledge are critical, while compression tool outputs reduce token consumption by over 30% with negligible impact. The replication package is available.

Multimodal large language models (MLLMs) have shown strong capabilities in perception, reasoning, and action generation. However, their ability to sustain exploration in dynamic open worlds remains unclear. Existing embodied and game-based benchmarks often compress interaction into short-horizon tasks or entangle success with domain-specific game mechanics. In this paper, we introduce MineExplorer benchmark for evaluating open-world exploration capabilities of MLLM agents in Minecraft. We first filter atomic tasks whose solutions rely heavily on Minecraft-specific knowledge to better reflect general open-world reasoning. Then we organize the benchmark around a ReAct-style capability formulation and compose atomic tasks into implicit multi-hop tasks. To further construct reliable instances, MineExplorer uses a multi-agent synthesis workflow that jointly designs task graphs, sandbox scenes, and rule-based milestone evaluators. Human evaluation shows that the multi-agent synthesis workflow produces significantly more reliable instances than a single-agent baseline. Experiments with advanced MLLM agents show that open-world exploration remains challenging, as strong models can handle many single-hop tasks but degrade sharply when hidden prerequisites must be coordinated over longer trajectories. Further analysis finds that task difficulty tracks agent completion, and larger models or thinking modes do not consistently translate into better performance. Code and dataset are available at https://github.com/Jometeorie/MineExplorer.

Many motion-centric video analysis tasks, such as atomic actions, detecting atypical motor behavior in individuals with autism, or analyzing articulatory motion in real-time MRI of human speech, require efficient and interpretable temporal modeling. Capturing temporal dynamics is a central challenge in video analysis, often requiring significant computational resources and fine-grained annotations that are not widely available. This paper presents MOOSE (Motion Flow Over Spatial Space), a novel temporally-centric video encoder explicitly integrating optical flow with spatial embeddings to model temporal information efficiently, inspired by human perception of motion. Unlike prior models, MOOSE takes advantage of rich, widely available pre-trained visual and optical flow encoders instead of training video models from scratch. This significantly reduces computational complexity while enhancing temporal interpretability. Our primary contributions includes (1) proposing a computationally efficient temporally-centric architecture for video understanding (2) demonstrating enhanced interpretability in modeling temporal dynamics; and (3) achieving state-of-the-art performance on diverse benchmarks, including clinical, medical, and standard action recognition datasets, confirming the broad applicability and effectiveness of our approach.

Coding agents often finish a session by returning one squashed patch that mixes feature implementation, bug fixes, refactorings, tests, and configuration edits. While the final code may be correct, collapsing unrelated edits into one patch removes the history structure needed for review, selective revert, and later maintenance. We study retrospective commit-history reconstruction: given a completed squashed change, an agent groups its hunks into commits and materializes a replayable commit sequence. We formalize the task as hunk-to-commit partitioning with a replay requirement and build AtomicCommitBench, containing 800 real consecutive-commit episodes from 10 Python projects. Because multiple decompositions may be reasonable, we evaluate outputs using complementary metrics: PPAR for replay validity, ARI for reference-based grouping quality, and TCR for failure containment on scoreable modified-test episodes. Natural retrospective reconstruction proves substantially harder than replay checking or synthetic tangling. Although nearly all non-random methods achieve replay validity (PPAR >= 0.988), grouping quality ranges from 0.03 to 0.46 ARI. Matched synthetic composites are much easier than real same-author squashed diffs (+0.333 ARI). In our evaluation, the GPT-5.4 setup driven by Codex CLI (0.46 ARI) and the GLM-5 setup driven by Claude Code (0.43 ARI) outperform MiniMax (0.31) and Kimi (0.29). Qualitative analysis identifies same-file lumping and support-hunk drift as recurring failure modes. Dependency-Aware Commit Evidence (DACE) improves the lower-scoring setups by 0.05 to 0.08 ARI, indicating that dependency cues and hunk-role information help agents avoid locality-driven grouping errors. AtomicCommitBench enables evaluation of the commit histories produced by coding agents alongside the final code.

LLM-based agents often operate in a greedy, step-by-step manner, selecting actions solely based on the current observation without considering long-term consequences or alternative paths. This lack of foresight is particularly problematic in web environments, which are only partially observable-limited to browser-visible content (e.g., DOM and UI elements)-where a single misstep often requires complex and brittle navigation to undo. Without an explicit backtracking mechanism, agents struggle to correct errors or systematically explore alternative paths. Tree-search methods provide a principled framework for such structured exploration, but existing approaches lack mechanisms for safe backtracking, making them prone to unintended side effects. They also assume that all actions are reversible, ignoring the presence of irreversible actions-limitations that reduce their effectiveness in realistic web tasks. To address these challenges, we introduce WebOperator, a tree-search framework that enables reliable backtracking and strategic exploration. Our method incorporates a best-first search strategy that ranks actions by both reward estimates and safety considerations, along with a robust backtracking mechanism that verifies the feasibility of previously visited paths before replaying them, preventing unintended side effects. To further guide exploration, WebOperator generates action candidates from multiple, varied reasoning contexts to ensure diverse and robust exploration, and subsequently curates a high-quality action set by filtering out invalid actions pre-execution and merging semantically equivalent ones. Experimental results on WebArena and WebVoyager demonstrate the effectiveness of WebOperator. On WebArena, WebOperator achieves a state-of-the-art 54.6% success rate with gpt-4o, underscoring the critical advantage of integrating strategic foresight with safe execution.

Proteolysis-targeting chimeras (PROTACs) represent a promising therapeutic modality that induces targeted protein degradation by hijacking the ubiquitin-proteasome system. However, rational PROTAC design remains challenging due to the complex interplay between molecular structure, target proteins, E3 ligases, and the cellular context. We present TACK, a statistical evaluation of degradation activity on a novel TArgeting Chimeras Knowledge dataset of 3,514 PROTACs and 6,561 degradation endpoints aggregated from three major repositories with standardized molecular representations, protein annotations, and experimental conditions. Using scaffold-based 5times5 cross-validation, we perform a rigorous statistical comparison of three machine learning methods to predict PROTAC degradation activity across three tasks: DC_{50} and Dmax regression, and binary activity classification. Feature ablation demonstrates that cellular context features and simple protein representations rival complex ESM protein embeddings, highlighting the importance of feature engineering over architectural sophistication. Models trained on the best performing features show that potency (pDC_{50}, R^2=0.66) is substantially more predictable than maximum degradation (Dmax, R^2=0.36). In activity prediction, statistical tests support that classical methods (XGBoost and MLP) significantly outperform PROTAC-STAN, a domain-specific graph neural network model (ROC-AUC: 0.85 vs. 0.74, p<0.001). Finally, we propose an ensemble-based uncertainty quantification approach showing that prediction variance correlates with prediction error (pDC_{50}: Spearman ρ=0.36, p<0.001; Dmax: ρ=0.69, p<0.001), enabling confidence-aware experimental prioritization. Our findings challenge assumptions about specialized architectures for degradation prediction and provide evidence-based guidance for ML-driven PROTAC assessment.

In this paper, we present Motion-X, a large-scale 3D expressive whole-body motion dataset. Existing motion datasets predominantly contain body-only poses, lacking facial expressions, hand gestures, and fine-grained pose descriptions. Moreover, they are primarily collected from limited laboratory scenes with textual descriptions manually labeled, which greatly limits their scalability. To overcome these limitations, we develop a whole-body motion and text annotation pipeline, which can automatically annotate motion from either single- or multi-view videos and provide comprehensive semantic labels for each video and fine-grained whole-body pose descriptions for each frame. This pipeline is of high precision, cost-effective, and scalable for further research. Based on it, we construct Motion-X, which comprises 13.7M precise 3D whole-body pose annotations (i.e., SMPL-X) covering 96K motion sequences from massive scenes. Besides, Motion-X provides 13.7M frame-level whole-body pose descriptions and 96K sequence-level semantic labels. Comprehensive experiments demonstrate the accuracy of the annotation pipeline and the significant benefit of Motion-X in enhancing expressive, diverse, and natural motion generation, as well as 3D whole-body human mesh recovery.

LLM-based agents increasingly tackle long-horizon tasks with interdependent decisions, where each action reshapes future constraints and intermediate errors can cascade. Existing RAG and agent memory systems organize histories by semantic similarity, retrieving content-relevant entries at decision time. We argue that this design mismatches execution-state dependencies: it fragments decision trajectories and mixes valid and erroneous traces, hindering coherent state reconstruction and error isolation. We propose MAGE (Memory as Agent-Guided Exploration), an active execution-state manager that stores interactions in a hierarchical state tree. The agent derives its state from the active root-to-current path, combining subgoal summaries, recent traces, and hints from prior branches. Four coupled operations maintain the tree: Grow records new traces, Compress summarizes completed subgoals, Maintain validates summaries, and Revise restores a target boundary and resumes on a new branch. This design bounds context growth while preserving state integrity and isolating flawed segments from the active path. Experiments on MemoryArena show that MAGE improves the average task success rate by 7.8--20.4 pp over baselines, while reducing token consumption by 55.1%.

Structural biology relies on accurate three-dimensional biomolecular structures to advance our understanding of biological functions, disease mechanisms, and therapeutics. While recent advances in deep learning have enabled the development of all-atom foundation models for molecular modeling and generation, existing approaches face challenges in generalization due to the multi-modal nature of atomic data and the lack of comprehensive analysis of training and sampling strategies. To address these limitations, we propose PharMolixFM, a unified framework for constructing all-atom foundation models based on multi-modal generative techniques. Our framework includes three variants using state-of-the-art multi-modal generative models. By formulating molecular tasks as a generalized denoising process with task-specific priors, PharMolixFM achieves robust performance across various structural biology applications. Experimental results demonstrate that PharMolixFM-Diff achieves competitive prediction accuracy in protein-small-molecule docking (83.9% vs. 90.2% RMSD < 2Å, given pocket) with significantly improved inference speed. Moreover, we explore the empirical inference scaling law by introducing more sampling repeats or steps. Our code and model are available at https://github.com/PharMolix/OpenBioMed.

Predictive models in biomedicine depend on structured assay data locked in the text, tables, and supplements of primary publications. This bottleneck is especially acute in targeted protein degradation (TPD), where each assay record must combine compound identity, degradation target, recruiter, assay context, and endpoint values reported across sections, tables, and supplementary files. Inconsistent compound identifiers and incomplete or implicit assay context further demand domain-specific logic that generic LLM pipelines do not provide. Existing molecular glue and PROTAC databases are manually curated and often lack the experimental context required for downstream modeling. We formulate TPD database extraction as a domain-specific curation task and present an expert-in-the-loop LLM workflow, evaluated through a triangular comparison among LLM predictions, standardized baseline records, and expert-annotated ground truth. A lightweight cross-validated prompt-refinement module adapts extraction instructions from scarce expert annotations. With only seven annotated molecular glue publications, the workflow achieved record-level F_1 = 0.98 and transferred to PROTACs by terminology substitution alone, maintaining record-level F_1 > 0.93. Applied at scale, it expanded molecular glue and PROTAC databases by 81% and 92% records, respectively, with 92% and 82.5% of newly recovered records validated as correct upon expert review. The workflow also recovered kinetic and assay-context information essential for cross-study potency comparison and condition-aware degradation modeling. We release the workflow, prompts, evaluation code, and extracted datasets as resources for TPD data curation and AI-assisted scientific curation more broadly.

Machine-learned interatomic potentials trained across the periodic table have made atomistic simulation broadly accessible, and specializing them to a single compound class is widely expected to improve accuracy. Yet examples remain scarce, and fewer still surpass universal models in speed or reach a higher level of electronic-structure theory. Here we present a potential that is universal within the class of water-free solid-state hydrogen-bond network mediated proton conductors rather than across chemistry and a database of 4.4 million first-principles configurations spanning 55 materials. It surpasses leading general-purpose potentials across this domain, recovering measured activation energies and the ordering of anion rotational dynamics that those models miss; agreement on static structure does not imply agreement on transport. Accuracy falls for compositions far from the training set but stays competitive for close structural relatives, and a higher level of electronic-structure theory is reached with a few hundred additional configurations per material. We further introduce a compact variant carrying a fifth of the parameters, faster still and yet more accurate than every general-purpose model tested. It sustains more than a quarter of a million atoms on a single graphics processor, placing grain boundaries and the transition into the highly conducting phase within reach, and making a quantum treatment of the protons affordable. Reference accuracy and accessible system size thus become largely independent, offering a template for other compound classes.

LLM agents increasingly take on long-running tasks whose history grows far beyond a single model context window. Existing approaches compress earlier interactions or extract selected information into fixed memory representations, committing to what to preserve before future needs are known. We present Scroll, a context manager that treats each agent session as an executable Session Environment. The environment is backed by an append-only Event Log and a sandboxed, persistent Python kernel. The kernel maintains a typed namespace across model calls, allowing tool outputs, retrieved history, and derived state to be bound to variables rather than serialized into the prompt at each call. Model-written code searches, materializes, and transforms session state through exec; only explicitly printed projections enter the model's working view for the next call. Context management thus becomes a programming task that inherits the improving coding abilities of LLMs, while the Event Log preserves lossless historical ground truth. As the working view approaches its budget, stale spans are evicted but remain recoverable: an eviction index keeps compact landmarks tied to exact Event Log addresses, so that the agent navigates directly to evicted regions instead of searching the full log. With Qwen3.8-Max as the backbone, Scroll achieves 94.8% on LongMemEval_S; 73.1% on BEAM_10M, surpassing the best published memory system by 5.1 points; and 86.7% on LOCA_256K, exceeding the best published long-horizon agent by 37.4 points.

Scientific software presents a demanding test for computer-using agents based on visual language models (VLMs): completing a research workflow requires interpreting specialized interfaces, manipulating scientific objects, and producing verifiable results. We thus introduce OSWorld-Science, a benchmark and evaluation environment that combines scientifically meaningful tasks, artifact-based evaluation, and an efficient agent harness for studying computer use in the scientific domain. The benchmark contains 12 VLMs and 146 high-quality tasks across several scientific domains and software configurations, covering workflows such as molecular drawing and retrosynthesis, pathology image analysis, statistical computing, and physical simulation. Tasks are developed through expert proposals and iterative human--AI co-design, with selection guided by scientific value and difficulty. Task-specific execution-based evaluators inspect application states and generated artifacts, including molecular structures, segmentation masks, plots, and numerical results, and award partial credit for incomplete outcomes. Our special harness integrates model adapters, interaction-loop control, and trajectory logging to support comparisons of models and interaction strategies. Our results show that current state-of-the-art VLMs with a strong harness still face challenges in addressing key questions in the scientific domains. We also analyze the benchmarking results across multi-linguistics, reasoning efforts, context length and other factors and derive several important conclusions and directions to assist future development. Overall, we provide an integrated framework connecting expert-defined scientific goals to verifiable software outcomes, enabling systematic evaluation of both agent capabilities and harness design in scientific workflows.

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

We propose JFAA, a JEPA-based Future Action Anticipation method for the EPIC-KITCHENS-100 (EK-100) Action Anticipation task. Inspired by the representation learning and future prediction ability of V-JEPA 2.1, JFAA uses a frozen encoder and predictor to extract observed context features and near-future latent tokens. A lightweight attentive probe is then trained to predict verb, noun, and action logits with separate task queries. To improve robustness, we further build a field-aware ensemble over selected epoch-level predictions, allowing each output field to benefit from its most reliable candidates. Experimental results on the official challenge server show that JFAA achieves first place in the EgoVis 2026 EK-100 Action Anticipation Challenge. Our code will be released at https://github.com/CorrineQiu/JFAA.

AI agents powered by large language models are evolving from isolated assistants into heterogeneous systems in which multiple agents, planners, tools, and execution backends operate over shared environments. In such settings, safety becomes a system-level action-governance problem: deciding whether a pending action should be committed given policy-relevant state accumulated across a session. Existing safeguards operate at fragmented boundaries, making it difficult to enforce shared policies over composed action flows across heterogeneous execution paths. We present OpenAgentFlow, a control-plane/action-plane architecture that establishes the action-commit boundary as a shared enforcement interface. GUI, API, tool, and LLM-generated actions are normalized into a common AgentEvent stream and mediated by a shared pre-execution Policy Enforcement Point, while provenance, session state, audit evidence, and updatable policies are maintained outside individual agents. This provides a common governance layer across incompatible executors and allows new policies to take effect without modifying agents, prompts, models, or execution paths. We evaluate OpenAgentFlow through complementary system evaluations spanning controlled action-flow tests, a public external benchmark, policy updates, and real Android execution. On a 300-case controlled suite, OpenAgentFlow achieves 94.00% accuracy and a 95.35% attack-block rate. On the complete 1,220-case AgentDojo-Traj split of TS-Bench, it achieves 97.62% accuracy, 96.59% unsafe-action recall, and a 1.96% safe false-intervention rate. New control-plane rules take effect without modifying protected agents, and the same enforcement path operates across live GUI, API/tool, and LLM-planned Android execution. These results show that a shared action-commit boundary provides a practical basis for system-wide governance across heterogeneous agent execution paths.

Tool utilization enables Large Language Model (LLM) agents to interact with the real world and resolve complex tasks. However, existing agent frameworks predominantly rely on static toolsets composed of granular atomic actions (e.g., basic file I/O or single-turn search), which forces agents to reinvent low-level logic for every recurring workflow, leading to increased reasoning overhead and failure rates. In this study, we propose that agents can achieve self-evolution by synthesizing these atomic actions into reusable Standard Operating Procedures (SOPs), which function as callable higher-order tools that encapsulate multi-step logic. We further introduce EvoSOP, a framework that empowers agents to extract SOPs from execution trajectories and iteratively optimize the toolset through a systematic lifecycle of construction, merging, evaluation, and pruning. Extensive experiments demonstrate that EvoSOP significantly boosts task success rates while substantially reducing the number of interaction rounds compared to baselines. Our analysis also reveals that iterative tool optimization fosters reliable and efficient tool-use patterns, providing a scalable pathway for the development of self-evolving agents.

Planning and acting to solve `real' tasks using large language models (LLMs) in interactive environments has become a new frontier for AI methods. While recent advances allowed LLMs to interact with online tools, solve robotics tasks and many more, long range reasoning tasks remain a problem for LLMs. Existing methods to address this issue are very resource intensive and require additional data or human crafted rules, instead, we propose a simple method based on few-shot in-context learning alone to enhance `chain-of-thought' with state-tracking for planning and acting with LLMs. We show that our method establishes the new state-of-the-art on Alfworld for in-context learning methods (+14\% over the previous best few-shot in-context learning method) and performs on par with methods that use additional training data and additional tools such as code-execution. We also demonstrate that our enhanced `chain-of-states' allows the agent to both solve longer horizon problems and to be more efficient in number of steps required to solve a task. We show that our method works across a variety of LLMs for both API-based and open source ones. Finally, we also conduct ablation studies and show that `chain-of-thoughts' helps state-tracking accuracy, while a json-structure harms overall performance. We open-source our code and annotations at https://github.com/ai-nikolai/StateAct.

Large Language Models (LLMs) have revolutionized intelligent application development. While standalone LLMs cannot perform any actions, LLM agents address the limitation by integrating tools. However, debugging LLM agents is difficult and costly as the field is still in it's early stage and the community is underdeveloped. To understand the bugs encountered during agent development, we present the first comprehensive study of bug types, root causes, and effects in LLM agent-based software. We collected and analyzed 1,187 bug-related posts and code snippets from Stack Overflow, GitHub, and Hugging Face forums, focused on LLM agents built with seven widely used LLM frameworks as well as custom implementations. For a deeper analysis, we have also studied the component where the bug occurred, along with the programming language and framework. This study also investigates the feasibility of automating bug identification. For that, we have built a ReAct agent named BugReAct, equipped with adequate external tools to determine whether it can detect and annotate the bugs in our dataset. According to our study, we found that BugReAct equipped with Gemini 2.5 Flash achieved a remarkable performance in annotating bug characteristics with an average cost of 0.01 USD per post/code snippet.

Generative modeling of peptide sequences requires navigating a discrete and highly constrained space in which many intermediate states are chemically implausible or unstable. Existing discrete diffusion and flow-based methods rely on reversing fixed corruption processes or following prescribed probability paths, which can force generation through low-likelihood regions and require countless sampling steps. We introduce Minimal-action discrete Schrödinger Bridge Matching (MadSBM), a rate-based generative framework for peptide design that formulates generation as a controlled continuous-time Markov process on the amino-acid edit graph. To yield probability trajectories that remain near high-likelihood sequence neighborhoods throughout generation, MadSBM 1) defines generation relative to a biologically informed reference process derived from pre-trained protein language model logits and 2) learns a time-dependent control field that biases transition rates to produce low-action transport paths from a masked prior to the data distribution. We finally introduce guidance to the MadSBM sampling procedure towards a specific functional objective, expanding the design space of therapeutic peptides; to our knowledge, this represents the first-ever application of discrete classifier guidance to Schrödinger bridge-based generative models.