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Jul 28

Trustworthy Protein-Ligand Binding Affinity Prediction via Reliability-Aware Multi-Engine Fusion

Accurate protein-ligand binding affinity prediction is central to computational drug discovery, yet modern docking engines frequently disagree without indicating which prediction to trust. Consensus scoring and ensemble methods improve mean accuracy but treat all predictions identically without interpretable confidence measures or uncertainty decomposition, ignoring the chemical context of each protein-ligand pair. To address this limitation, we introduce RELIABLE-BA (RELIABiLity-aware Evidential fusion for Binding Affinity), an evidential framework for multi-engine binding affinity prediction. Our model comprises three steps: (1) modeling each engine as an evidential expert via Normal-Inverse-Gamma distributions, (2) scaling epistemic uncertainty through learned reliability from molecular context while preserving each expert's predictive mean, and (3) fusing experts through closed-form aggregation that captures both individual uncertainty and inter-engine disagreement. Experiments on the PDBBind and BDB2020+ benchmarks demonstrate competitive point prediction with substantially improved uncertainty calibration, and additional validation on the SARS-CoV-2 Mpro dataset and 5HT2A receptor demonstrates applicability to clinically relevant drug targets. Crucially, these uncertainty estimates enable reliable filtering of protein-ligand pairs, reducing prediction error by up to 25% when retaining only high-confidence pairs. To our knowledge, RELIABLE-BA is the first multi-engine binding affinity prediction framework to combine evidential fusion with context-dependent reliability, offering a principled path toward trustworthy AI-guided drug discovery. Our code is publicly available at https://github.com/yongchand/RELIABLE-BA.

  • 9 authors
·
Jul 19

Binding Drift in Multi-Step Tool-Augmented Agents

Tool-augmented language-model agents execute multi-step workflows over external systems, resolving an entity once and then acting on it across subsequent steps. Prior work shows that in single-step actions, agents select the correct tool but bind it to the wrong entity 24-26% of the time. We study what happens to entity bindings over time: do they stay correct, silently drift to a different entity, or, if wrong from the start, propagate and compound? We formalize binding drift (correct at step 1, wrong later) as distinct from error propagation (wrong at step 1, carried forward), and score them on disjoint workflow sets so the two cannot be conflated. In a controlled multi-step testbed (200 workflows, 580 entity-binding-scored steps, four enterprise domains, eight model backends spanning small to frontier), we find: (1) under controlled error injection, an entity lock (the intuitive "persist the first binding" fix) amplifies wrong actions from 907 to 2,746 (3.0x; bootstrap 95% CI [2.8, 3.3]), because it faithfully carries the seeded wrong entity into every later step; (2) the amplification reaches 8.5x on the most affected model (Claude Opus 4.5); (3) a practical LLM-based re-verifier (a single cheap second model call re-reading the original instruction) reduces wrong actions by 79% (0.21x; CI [0.18, 0.25]), closing the gap to within 1 percentage point of an oracle upper-bound (0.20x); and (4) in the natural (non-injected) setting, baseline agents drift on 18% of eligible workflows, with the per-step error rate rising across steps. Persistence and re-verification are not interchangeable: a defense that eliminates drift can worsen propagation, and a practical re-verifier nearly matches oracle recovery.

  • 2 authors
·
Jul 16

TransHuman: A Transformer-based Human Representation for Generalizable Neural Human Rendering

In this paper, we focus on the task of generalizable neural human rendering which trains conditional Neural Radiance Fields (NeRF) from multi-view videos of different characters. To handle the dynamic human motion, previous methods have primarily used a SparseConvNet (SPC)-based human representation to process the painted SMPL. However, such SPC-based representation i) optimizes under the volatile observation space which leads to the pose-misalignment between training and inference stages, and ii) lacks the global relationships among human parts that is critical for handling the incomplete painted SMPL. Tackling these issues, we present a brand-new framework named TransHuman, which learns the painted SMPL under the canonical space and captures the global relationships between human parts with transformers. Specifically, TransHuman is mainly composed of Transformer-based Human Encoding (TransHE), Deformable Partial Radiance Fields (DPaRF), and Fine-grained Detail Integration (FDI). TransHE first processes the painted SMPL under the canonical space via transformers for capturing the global relationships between human parts. Then, DPaRF binds each output token with a deformable radiance field for encoding the query point under the observation space. Finally, the FDI is employed to further integrate fine-grained information from reference images. Extensive experiments on ZJU-MoCap and H36M show that our TransHuman achieves a significantly new state-of-the-art performance with high efficiency. Project page: https://pansanity666.github.io/TransHuman/

  • 5 authors
·
Jul 23, 2023

Deep Learning for Solving and Estimating Dynamic Models in Economics and Finance

This script offers an implementation-oriented introduction to deep learning methods for solving and estimating high-dimensional dynamic stochastic models in economics and finance. Its starting point is the curse of dimensionality: heterogeneous-agent economies, overlapping-generations models with aggregate risk, continuous-time models with occasionally binding constraints, climate-economy models, and macro-finance environments with many assets and frictions generate state and parameter spaces that strain classical tensor-product grid methods. The exposition is organized around four complementary methodologies. Deep Equilibrium Nets embed discrete-time equilibrium conditions into neural-network loss functions. Physics-Informed Neural Networks approximate continuous-time Hamilton--Jacobi--Bellman, Kolmogorov forward, and related partial differential equations. Deep surrogate models provide fast, differentiable approximations to expensive structural models, while Gaussian processes add a probabilistic layer that quantifies approximation uncertainty; together they support estimation, sensitivity analysis, and constrained policy design. Gaussian-process-based dynamic programming, combined with active learning and dimension reduction, extends value-function iteration to very large continuous state spaces. Applications span representative-agent and international real business cycle models, overlapping-generations and heterogeneous-agent economies, continuous-time macro-finance, structural estimation by simulated method of moments, and climate economics under uncertainty. Companion notebooks in TensorFlow and PyTorch invite hands-on experimentation. These notes are a deliberately subjective and inevitably incomplete snapshot of a rapidly evolving field, aimed at equipping PhD students and researchers to engage with this frontier hands-on.

  • 1 authors
·
May 13

EpochX: Building the Infrastructure for an Emergent Agent Civilization

General-purpose technologies reshape economies less by improving individual tools than by enabling new ways to organize production and coordination. We believe AI agents are approaching a similar inflection point: as foundation models make broad task execution and tool use increasingly accessible, the binding constraint shifts from raw capability to how work is delegated, verified, and rewarded at scale. We introduce EpochX, a credits-native marketplace infrastructure for human-agent production networks. EpochX treats humans and agents as peer participants who can post tasks or claim them. Claimed tasks can be decomposed into subtasks and executed through an explicit delivery workflow with verification and acceptance. Crucially, EpochX is designed so that each completed transaction can produce reusable ecosystem assets, including skills, workflows, execution traces, and distilled experience. These assets are stored with explicit dependency structure, enabling retrieval, composition, and cumulative improvement over time. EpochX also introduces a native credit mechanism to make participation economically viable under real compute costs. Credits lock task bounties, budget delegation, settle rewards upon acceptance, and compensate creators when verified assets are reused. By formalizing the end-to-end transaction model together with its asset and incentive layers, EpochX reframes agentic AI as an organizational design problem: building infrastructures where verifiable work leaves persistent, reusable artifacts, and where value flows support durable human-agent collaboration.

QuantaAlpha QuantaAlpha
·
Mar 28 4

BINDER: Instantly Adaptive Mobile Manipulation with Open-Vocabulary Commands

Open-vocabulary mobile manipulation (OVMM) requires robots to follow language instructions, navigate, and manipulate while updating their world representation under dynamic environmental changes. However, most prior approaches update their world representation only at discrete update points such as navigation targets, waypoints, or the end of an action step, leaving robots blind between updates and causing cascading failures: overlooked objects, late error detection, and delayed replanning. To address this limitation, we propose BINDER (Bridging INstant and DEliberative Reasoning), a dual process framework that decouples strategic planning from continuous environment monitoring. Specifically, BINDER integrates a Deliberative Response Module (DRM, a multimodal LLM for task planning) with an Instant Response Module (IRM, a VideoLLM for continuous monitoring). The two modules play complementary roles: the DRM performs strategic planning with structured 3D scene updates and guides what the IRM attends to, while the IRM analyzes video streams to update memory, correct ongoing actions, and trigger replanning when necessary. Through this bidirectional coordination, the modules address the trade off between maintaining awareness and avoiding costly updates, enabling robust adaptation under dynamic conditions. Evaluated in three real world environments with dynamic object placement, BINDER achieves substantially higher success and efficiency than SoTA baselines, demonstrating its effectiveness for real world deployment.

  • 6 authors
·
Nov 27, 2025

ResearchStudio-Reel: Automate the Last Mile of Research from Paper to Poster, Video, and Blog

Research dissemination, turning a paper into a poster, a talk video, and a blog post, is still a manual last mile. Prior automation treats each artifact in isolation that each re-extract the paper from scratch, usually ship one-way renders the author cannot reopen in PowerPoint or Word, and gates quality on soft VLM-preference scores that plateau while load-bearing sections still read as empty. We argue this last mile is best built as a composition of skills: thin agent-readable contracts that share one upstream extractor and wrap deterministic primitives in a measured-fill loop whose exits are hard pass/fail render gates. We instantiate this as ResearchStudio-Reel, five Claude Code and Codex skills organized into one shared extractor (Paper2Assets), three editable generators (Paper2Poster, Paper2Video, Paper2Blog), and one interactive convergence layer (Paper2Reel). Paper2Assets extracts each paper once into a shared bundle that can be reused by every downstream skill; The three generators produce a print-ready poster, a synchronized talk video, and a bilingual blog that stay factually consistent and round-trip through PowerPoint or Word; Paper2Reel then binds all three into a self-contained HTML viewer whose section-level clicks jump the video, slides, captions, and blog to matching content. On the Paper2Poster benchmark, our posters lead every aesthetic and information sub-criterion against both prior automated systems and single-shot frontier LLMs, surpassing the authors' own on aesthetics under two held-out VLM judges and winning overall on 84% to 93% of papers; capability audits further show that, by uniquely pairing narration-aligned on-slide highlights with a bilingual blog gated by layout-aware DOCX repair, ResearchStudio-Reel is the only pipeline to ship all three editable artifacts. Project is available at https://aka.ms/ResearchStudio

microsoft Microsoft
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Jul 4 3