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Oct 23

Exploring Prediction Targets in Masked Pre-Training for Speech Foundation Models

Speech foundation models, such as HuBERT and its variants, are pre-trained on large amounts of unlabeled speech data and then used for a range of downstream tasks. These models use a masked prediction objective, where the model learns to predict information about masked input segments from the unmasked context. The choice of prediction targets in this framework impacts their performance on downstream tasks. For instance, models pre-trained with targets that capture prosody learn representations suited for speaker-related tasks, while those pre-trained with targets that capture phonetics learn representations suited for content-related tasks. Moreover, prediction targets can differ in the level of detail they capture. Models pre-trained with targets that encode fine-grained acoustic features perform better on tasks like denoising, while those pre-trained with targets focused on higher-level abstractions are more effective for content-related tasks. Despite the importance of prediction targets, the design choices that affect them have not been thoroughly studied. This work explores the design choices and their impact on downstream task performance. Our results indicate that the commonly used design choices for HuBERT can be suboptimal. We propose approaches to create more informative prediction targets and demonstrate their effectiveness through improvements across various downstream tasks.

  • 9 authors
·
Sep 16, 2024

RIDE: An Open Dataset and Benchmark for Train Delay Prediction

Train delay prediction is an important problem for both passengers and railway operators, yet progress in the field remains difficult to assess due to the lack of standardized datasets, prediction targets, and evaluation protocols. To address this gap, we introduce RIDE, an open dataset and benchmark for train delay prediction built at nationwide scale over the Belgian railway network. RIDE covers 94.5M train events, 3.6M journeys, and 35.7M weather records from 2023 to 2025. It is organized as a layered data pipeline from raw railway and weather sources to two public releases: a reusable intermediate relational dataset and model-ready benchmark datasets. The benchmark standardizes the prediction task and the training and testing data. It also provides a unified evaluation protocol that supports direct comparison across models. Using this framework, we provide the first comprehensive comparative evaluation of non-learning, statistical learning, and deep learning models. We show that learning-based methods clearly outperform non-learning models, with graph neural networks achieving the best mean performance, while the strongest learning-based models remain relatively close to one another. Beyond aggregate mean absolute error (MAE) and root mean squared error (RMSE), the framework also provides breakdowns by prediction horizon and delay change, enabling more detailed analysis of model behavior across forecasting regimes.

  • 5 authors
·
Jun 2

ExcelFormer: Can a DNN be a Sure Bet for Tabular Prediction?

Data organized in tabular format is ubiquitous in real-world applications, and users often craft tables with biased feature definitions and flexibly set prediction targets of their interests. Thus, a rapid development of a robust, effective, dataset-versatile, user-friendly tabular prediction approach is highly desired. While Gradient Boosting Decision Trees (GBDTs) and existing deep neural networks (DNNs) have been extensively utilized by professional users, they present several challenges for casual users, particularly: (i) the dilemma of model selection due to their different dataset preferences, and (ii) the need for heavy hyperparameter searching, failing which their performances are deemed inadequate. In this paper, we delve into this question: Can we develop a deep learning model that serves as a "sure bet" solution for a wide range of tabular prediction tasks, while also being user-friendly for casual users? We delve into three key drawbacks of deep tabular models, encompassing: (P1) lack of rotational variance property, (P2) large data demand, and (P3) over-smooth solution. We propose ExcelFormer, addressing these challenges through a semi-permeable attention module that effectively constrains the influence of less informative features to break the DNNs' rotational invariance property (for P1), data augmentation approaches tailored for tabular data (for P2), and attentive feedforward network to boost the model fitting capability (for P3). These designs collectively make ExcelFormer a "sure bet" solution for diverse tabular datasets. Extensive and stratified experiments conducted on real-world datasets demonstrate that our model outperforms previous approaches across diverse tabular data prediction tasks, and this framework can be friendly to casual users, offering ease of use without the heavy hyperparameter tuning.

  • 6 authors
·
Jan 7, 2023

SG-WAM: Self-Guided World Modeling in Geometry-Aware Policy Space

World Action Models (WAMs) couple action generation with prediction of future states. Their effectiveness depends on whether future dynamics are modeled in a space that is both aligned with action generation and sufficiently geometry-aware to capture where and how actions change the scene. Existing WAMs typically satisfy only part of this requirement, relying on either perceptually heavy observation-space targets or auxiliary latent spaces that are not jointly structured for action relevance and geometry. We propose SG-WAM, a self-guided framework that learns geometry-aware action-conditioned dynamics directly in the policy-derived representation space. SG-WAM introduces learnable dynamics tokens and a Self-Guided World Predictor that forecasts their future latent states conditioned on intervening robot actions. Prediction targets are generated by an exponential moving average copy of the same policy backbone, providing stable supervision within the representation family used by the action expert. Geometric supervision further structures the policy image-token representations, providing spatially grounded context for the dynamics tokens and yielding a future-alignment space that is both action-relevant and geometry-aware. Latent future prediction, geometric grounding, and flow-matching action generation are jointly optimized end-to-end in a unified framework. Built on a 0.9B model without large-scale embodied pretraining, SG-WAM achieves 98.5% average success on LIBERO and 73% on LIBERO-Plus, while outperforming strong baselines in both in-distribution and out-of-distribution real-world evaluations.

Copper-Policy: Focus on the Representation for Robust Robot Manipulation

World Action Models (WAMs) acquire behavioral priors by modeling future scene evolution, but predicting detailed futures in pixel or latent space incurs substantial cost. Recent evidence that co-training gains persist without test-time generation raises a question: what must a WAM learn to improve control? We introduce Copper-Policy, which learns a compact World representation with the policy rather than relying on a predefined target space. Through temporal joint-embedding prediction, it predicts future observation embeddings conditioned on task intention without reconstructing pixels. This prediction and action decoding shape the representation jointly, while the policy retains access to current-frame spatial detail for execution. Representation analyses show that the learned features better separate task-driven change from perturbations and provide complementary information for control. Compact prediction targets reduce training tokens per sample, enabling a 2B-parameter model trained in 9.67 hours on 8times RTX 5090 GPUs and 6times faster than Fast-WAM on matched A100 GPUs. Copper-Policy outperforms every compared method without embodied pretraining on RoboTwin and several embodied-pretrained VLAs on LIBERO-Plus (80.85%). On three challenging real-robot tasks, it performs comparably to π_{0.5} and attains a higher average score. Together, these results show that Copper-Policy combines strong control performance with efficient training.

  • 9 authors
·
Sep 25

Model-Aware Schedules Improve Generation via Fiberwise Optimal Transport

Diffusion and flow-matching schedules control the signal and noise coefficients that mix data and noise along affine probability paths. Minimizing a kinetic action defined on coefficient paths, motivated by optimal transport, helps explain strong baselines but remains model-agnostic and ignores prediction error. Here we introduce a model-aware schedule construction based on fiberwise optimal transport. At a fixed time and state on the probability path, compatible signal/noise decompositions form an affine fiber. We define a fiberwise prediction risk by averaging optimal-transport costs between the true and predictor-induced decompositions within these fibers. On a fixed coefficient curve, combining this risk with coefficient-path kinetic action yields a closed-form optimal time allocation. This construction extends to general linear prediction targets, and the risk profile can be estimated from an early baseline checkpoint. We evaluate DDPMs and flow matching across prediction targets, training configurations, risk-estimation checkpoints, datasets, and architectures. Our model-aware schedules consistently outperform strong baselines, including a 38.6% relative FID reduction for flow matching on CIFAR-10 at 16 function evaluations. Each model-agnostic kinetic baseline determines its own kinetic reference coordinate. In these coordinates, fiberwise-risk profiles from independently trained models in different settings align closely after normalization to unit area. The resulting schedule deformations used in training also align, suggesting empirical universality across the evaluated models and settings. Pretrained-checkpoint diagnostics extend this normalized-risk agreement to larger conditional latent diffusion and 2-RF models. A frozen analytic allocation template retains most of the model-aware improvement without further risk estimation or model-specific fitting.

  • 4 authors
·
Sep 9

Retrieval Capacity of Self-Attention Under Competition

How many tokens from its context does a language model actually use, and what determines that number? We study this question through self-attention. Without retraining, we retain only the tokens with the highest attention weights at each head, layer, and query, keeping their original weights unchanged. By varying the selected set size and measuring the increase in negative log-likelihood (NLL), we estimate the effective attention set size needed to stay within a chosen loss tolerance. Relatively small selected sets can keep NLL close to the full-attention baseline, although the required size varies across models. Attention-based selection substantially outperforms random selection. Selected sets exhibit geometric structure, although geometric separation alone does not establish that model loss is preserved. Extending context while evaluating the same prediction targets increases the required set size, while its fraction of context decreases over the tested range. Experiments with a fixed supporting fact show that additional background pushes its tokens down the attention ranking and reduces their attention mass. Renormalizing the retained weights can substantially reduce the required set size, showing that it also depends on how selected representations are combined. Conditional theoretical models explain how competition and attention-mass retention can produce growing set sizes without more distinct information to retrieve. These results provide a way to measure effective attention set size in language models and investigate its dependence on context, competition, and aggregation.

  • 3 authors
·
Sep 28 2

Augmentation-Aware Self-Supervision for Data-Efficient GAN Training

Training generative adversarial networks (GANs) with limited data is challenging because the discriminator is prone to overfitting. Previously proposed differentiable augmentation demonstrates improved data efficiency of training GANs. However, the augmentation implicitly introduces undesired invariance to augmentation for the discriminator since it ignores the change of semantics in the label space caused by data transformation, which may limit the representation learning ability of the discriminator and ultimately affect the generative modeling performance of the generator. To mitigate the negative impact of invariance while inheriting the benefits of data augmentation, we propose a novel augmentation-aware self-supervised discriminator that predicts the augmentation parameter of the augmented data. Particularly, the prediction targets of real data and generated data are required to be distinguished since they are different during training. We further encourage the generator to adversarially learn from the self-supervised discriminator by generating augmentation-predictable real and not fake data. This formulation connects the learning objective of the generator and the arithmetic - harmonic mean divergence under certain assumptions. We compare our method with state-of-the-art (SOTA) methods using the class-conditional BigGAN and unconditional StyleGAN2 architectures on data-limited CIFAR-10, CIFAR-100, FFHQ, LSUN-Cat, and five low-shot datasets. Experimental results demonstrate significant improvements of our method over SOTA methods in training data-efficient GANs.

  • 10 authors
·
May 31, 2022

Domain-Specific Latent Representations Improve the Fidelity of Diffusion-Based Medical Image Super-Resolution

Latent diffusion models for medical image super-resolution universally inherit variational autoencoders designed for natural photographs. We show that this default choice, not the diffusion architecture, is the dominant constraint on reconstruction quality. In a controlled experiment holding all other pipeline components fixed, replacing the generic Stable Diffusion VAE with MedVAE, a domain-specific autoencoder pretrained on more than 1.6 million medical images, yields +2.91 to +3.29 dB PSNR improvement across knee MRI, brain MRI, and chest X-ray (n = 1,820; Cohen's d = 1.37 to 1.86, all p < 10^{-20}, Wilcoxon signed-rank). Wavelet decomposition localises the advantage to the finest spatial frequency bands encoding anatomically relevant fine structure. Ablations across inference schedules, prediction targets, and generative architectures confirm the gap is stable within plus or minus 0.15 dB, while hallucination rates remain comparable between methods (Cohen's h < 0.02 across all datasets), establishing that reconstruction fidelity and generative hallucination are governed by independent pipeline components. These results provide a practical screening criterion: autoencoder reconstruction quality, measurable without diffusion training, predicts downstream SR performance (R^2 = 0.67), suggesting that domain-specific VAE selection should precede diffusion architecture search. Code and trained model weights are publicly available at https://github.com/sebasmos/latent-sr.

MITCriticalData Global
·
Apr 13 2

A Frozen Pixel-Space Diffusion Model Can Guide Itself with Its Own Samples

Pixel-space diffusion models aim to learn an end-to-end generator directly over raw pixels. This is challenging because a single model must capture both global structure and local texture in the same high-dimensional space. While recent work improves pixel diffusion through alternative prediction targets, training objectives, and architectures, these advances typically require training a new model from scratch. We show there is a cheaper, complementary strategy: a frozen, pretrained pixel diffusion model can guide itself. Our key observation is that intermediate layers of a pretrained pixel diffusion transformer can be decoded into coarse predictions that capture the main low-frequency structure, while the final layers progressively refine local, high-frequency details. We therefore attach a lightweight prediction head to an intermediate layer, keep the backbone frozen, and use the discrepancy between the intermediate and final predictions as a self-guidance direction during sampling. To train this head, we further find that real images are not necessary. Instead, model-generated samples suffice and even outperform real images for training the head, especially in enhancing the high-frequency components that pixel diffusion tends to underfit. Across multiple pixel diffusion models on ImageNet, our Synthetic Self-Guidance (SSG) consistently improves generation while adapter training requires less than 1% of full-model training compute: it reduces FID by over 50% across the evaluated JiT variants without classifier-free guidance (CFG) and further improves strong baselines with CFG, e.g., JiT-H/16 from 1.86 to 1.67 and PixelREPA-H/16 from 1.81 to 1.59. Our code is available at https://github.com/zfu006/SSG.

SphereVAE: Hyperspherical Latent Autoencoders for Robust Autoregressive Speech Representation Modeling

With the rapid development of speech generation technology, discrete codec representations have been widely used because they provide a stable prediction paradigm. In expressive speech generation, however, the quantization bottleneck of discrete codecs results in information gaps in fine-grained prosody, timbre, pronunciation, and frame-to-frame continuity. Continuous representations (e.g., VAE latents), by eliminating this constraint, have emerged as a more effective alternative for autoregressive modeling. Yet when continuous representations are used as autoregressive prediction targets, prediction errors can accumulate along the generation chain, causing latent drift and degrading long-form stability. To mitigate this problem, we propose SphereVAE, which constrains the VAE latent space to the unit hypersphere. SphereVAE defines a Power Spherical posterior on the hypersphere and regularizes the latent distribution toward a uniform prior, so that information is encoded mainly by directional variation, providing a bounded geometric target for autoregressive prediction and reducing the risk of norm drift. SphereVAE underperforms the standard VAE on reconstruction metrics due to reduced latent freedom. However, when integrated into VoxCPM for zero-shot TTS and long-text generation, it yields lower content error rates with comparable speaker similarity, and shows more stable long-range speaker consistency. These results indicate that an appropriate latent geometric constraint can effectively mitigate autoregressive error accumulation and drift in speech generation.

  • 11 authors
·
Sep 8

Reduce Information Loss in Transformers for Pluralistic Image Inpainting

Transformers have achieved great success in pluralistic image inpainting recently. However, we find existing transformer based solutions regard each pixel as a token, thus suffer from information loss issue from two aspects: 1) They downsample the input image into much lower resolutions for efficiency consideration, incurring information loss and extra misalignment for the boundaries of masked regions. 2) They quantize 256^3 RGB pixels to a small number (such as 512) of quantized pixels. The indices of quantized pixels are used as tokens for the inputs and prediction targets of transformer. Although an extra CNN network is used to upsample and refine the low-resolution results, it is difficult to retrieve the lost information back.To keep input information as much as possible, we propose a new transformer based framework "PUT". Specifically, to avoid input downsampling while maintaining the computation efficiency, we design a patch-based auto-encoder P-VQVAE, where the encoder converts the masked image into non-overlapped patch tokens and the decoder recovers the masked regions from inpainted tokens while keeping the unmasked regions unchanged. To eliminate the information loss caused by quantization, an Un-Quantized Transformer (UQ-Transformer) is applied, which directly takes the features from P-VQVAE encoder as input without quantization and regards the quantized tokens only as prediction targets. Extensive experiments show that PUT greatly outperforms state-of-the-art methods on image fidelity, especially for large masked regions and complex large-scale datasets. Code is available at https://github.com/liuqk3/PUT

  • 9 authors
·
May 10, 2022

WavTTS: Towards High-Quality Zero-Shot TTS via Direct Raw Waveform Modeling

Recently, diffusion models operating on VAE latents or mel-spectrograms have become the dominant paradigm for zero-shot TTS. Although these compressed representations improve generation efficiency, they inevitably suffer from information loss and non-end-to-end training. Theoretically, directly modeling raw waveforms circumvents these issues; however, this direction remains underexplored and is often deemed difficult due to the extremely long sequence length of audio signals. To overcome this, we propose WavTTS, the first raw waveform generative TTS model that substantially narrows the gap with latent-space generative models. Built upon the flow matching with Diffusion Transformer (DiT), WavTTS directly models speech waveforms via a simple patchification strategy, while integrating multi-scale mel-spectrogram supervision to provide perceptual guidance during training. Furthermore, we investigate the impact of prediction targets and noise scheduling in waveform diffusion, and develop an effective schedule design to improve generation quality. Evaluations on open-source benchmarks demonstrate that WavTTS closely approaches the performance of current state-of-the-art latent generative zero-shot TTS models, while substantially outperforming previous end-to-end speech generation models. Our findings demonstrate the feasibility of scaling diffusion-based TTS directly in the waveform space, opening a new direction for end-to-end speech generation.

  • 14 authors
·
Jun 2

Perceive, Predict, and Plan: a Unified World Action Model for Egocentric Dexterous Manipulation

We introduce P^{3}-WAM, a unified world action model for egocentric dexterous manipulation that learns 3D perception, action-conditioned prediction, and goal-directed planning through three complementary modes: Perceive, which reconstructs articulated hand motion and camera trajectories from video; Predict, which generates visual futures under prescribed actions; and Plan, which jointly generates action trajectories and their anticipated visual consequences conditioned on an initial image, a language instruction, and an optional visual goal. Our model integrates a compact, structured 3D action representation into a pretrained video diffusion transformer through a mixture-of-transformers architecture with shared base weights, modality-specific adaptation, and bidirectional visual-action attention. Randomized modality visibility lets video and 3D actions serve as either conditioning context or prediction targets across the three modes. Experiments show that unified training improves all three capabilities over single-mode training, including gains in planning quality under a vision-language model evaluation. Through unified training, our model outperforms specialized baselines on 3D hand reconstruction and action-conditioned video prediction across four datasets, while producing goal-directed manipulation videos with stronger instruction adherence and action progression than video-generation baselines. Project Page: https://p3-wam.pages.dev/

  • 14 authors
·
Oct 14

Beyond Token Alignment: Event Completion for Cross-Tokenizer On-Policy Distillation

On-policy distillation (OPD) transfers knowledge between language models through teacher supervision on student-generated trajectories. With different tokenizers, a single teacher token may require multiple student tokens to generate, creating intermediate states where the event is entered but not yet completed. Existing cross-tokenizer methods align tokens or text spans to construct comparable prediction targets. We study a complementary problem after partial generation: once the student produces a prefix of a teacher token, multiple next tokens may complete the same remaining bytes, but the teacher only specifies the required completion rather than how probability should be divided among these valid continuations. We introduce Event-Set Completion Distillation (ESCD), which complements cross-tokenizer probability alignment with completion-set supervision. ESCD aggregates prefix-related teacher events and supervises the total probability of byte-compatible one-step student completions, avoiding tokenizer-dependent probability splits among individual tokens. The method reuses student trajectories and predictions, requiring neither additional rollouts nor changes to the student vocabulary. Experiments demonstrate consistent gains in mathematics, code, and scientific reasoning across model families and tokenizers, extending to large-scale MoE distillation from a 1T teacher to a 35B student. Local analyses show that retaining completion sets better matches the reference supervision, while one-step completion covers over 99% of observed compatible teacher mass after partial event entry in the studied tokenizer pairs. These findings support event entry and event completion as complementary supervision targets for cross-tokenizer knowledge transfer. Code will be released on GitHub.

  • 5 authors
·
Sep 27

Correlation-Guided Flow Matching with Annealed Masking for Spatial Transcriptomics Generation

Spatial transcriptomics (ST) provides spatially resolved gene expression profiling but remains expensive, motivating the prediction of ST from histology images. Generative models have emerged as a mainstream paradigm for ST prediction due to their ability to model the conditional distribution of gene expression and capture its inherent stochasticity. However, these methods typically treat genes as independent prediction targets and overlook the intrinsic gene-gene interactions in biological systems, which limits their ability to preserve biologically meaningful co-expression patterns. We argue that gene-gene interactions, which reflect shared pathways and regulatory mechanisms, are essential for generating numerically accurate and biologically coherent ST profiles. In this paper, we propose CorrFlow, a correlation-guided flow matching framework for histology-to-ST prediction that explicitly models gene-gene dependencies through two complementary mechanisms. First, we introduce an annealed masked flow matching strategy, where subsets of genes are progressively masked following a timestep-dependent annealing schedule, encouraging the model to infer masked genes conditioned on the remaining genes and promoting joint conditional modeling beyond per-gene marginal estimation. Second, we devise a gene graph-regularized optimization scheme that integrates prior knowledge from the STRING database and data-driven co-expression estimated by WGCNA to construct a gene affinity graph, which enforces both local consistency and global smoothness in the predicted expression. Extensive experiments across 12 datasets show that CorrFlow achieves the best average PCC and HPCC among evaluated methods, leading to more biologically coherent ST predictions.

  • 5 authors
·
Aug 27

Zero-shot and Few-shot Learning with Knowledge Graphs: A Comprehensive Survey

Machine learning especially deep neural networks have achieved great success but many of them often rely on a number of labeled samples for supervision. As sufficient labeled training data are not always ready due to e.g., continuously emerging prediction targets and costly sample annotation in real world applications, machine learning with sample shortage is now being widely investigated. Among all these studies, many prefer to utilize auxiliary information including those in the form of Knowledge Graph (KG) to reduce the reliance on labeled samples. In this survey, we have comprehensively reviewed over 90 papers about KG-aware research for two major sample shortage settings -- zero-shot learning (ZSL) where some classes to be predicted have no labeled samples, and few-shot learning (FSL) where some classes to be predicted have only a small number of labeled samples that are available. We first introduce KGs used in ZSL and FSL as well as their construction methods, and then systematically categorize and summarize KG-aware ZSL and FSL methods, dividing them into different paradigms such as the mapping-based, the data augmentation, the propagation-based and the optimization-based. We next present different applications, including not only KG augmented prediction tasks such as image classification, question answering, text classification and knowledge extraction, but also KG completion tasks, and some typical evaluation resources for each task. We eventually discuss some challenges and open problems from different perspectives.

  • 8 authors
·
Dec 18, 2021

MM-SpuBench: Towards Better Understanding of Spurious Biases in Multimodal LLMs

Spurious bias, a tendency to exploit spurious correlations between superficial input attributes and prediction targets, has revealed a severe robustness pitfall in classical machine learning problems. Multimodal Large Language Models (MLLMs), which leverage pretrained vision and language models, have recently demonstrated strong capability in joint vision-language understanding. However, both the presence and severity of spurious biases in MLLMs remain poorly understood. In this work, we address this gap by analyzing the spurious biases in the multimodal setting and uncovering the specific inference-time data patterns that can manifest this problem. To support this analysis, we introduce MM-SpuBench, a comprehensive, human-verified benchmark dataset consisting of image-class pairs annotated with core and spurious attributes, grounded in our taxonomy of nine distinct types of spurious correlations. The benchmark is constructed using human-interpretable attribute information to capture a wide range of spurious patterns reflective of real-world knowledge. Leveraging this benchmark, we conduct a comprehensive evaluation of the state-of-the-art open-source and proprietary MLLMs with both standard accuracy and the proposed Conditional Generation Likelihood Advantage (CGLA). Our findings highlight the persistence of reliance on spurious correlations and the difficulty of mitigation on our benchmark. We hope this work can inspire new technical strides to mitigate these biases. Our benchmark is publicly available at https://huggingface.co/datasets/mmbench/MM-SpuBench.

  • 9 authors
·
Jun 24, 2024

From World Action Models to Embodied Brains: A Roadmap for Open-World Physical Intelligence

Artificial general intelligence ultimately requires agents that can reason and act in the physical world. Action models, vision-language-action policies, and world models have advanced this goal, while World Action Models (WAMs) are particularly promising because they connect candidate interventions with predicted consequences. However, progress remains fragmented: models use incompatible action spaces and prediction targets, datasets and tasks follow different conventions, and runtime systems expose limited interfaces for reuse and evaluation. We review the evolution toward WAMs and organize these limitations into three coupled gaps: model roles and representations, objectives and standardization, and system composition. Building on this analysis, we propose a co-evolution roadmap for physical intelligence centered on the embodied brain, a long-term model target for integrating multimodal context, comparing candidate interventions, and issuing state-transition or capability requests rather than direct actuator commands. WAMs provide promising prototypes for its predictive functions, while a physical harness grounds model outputs through tools, controllers, verification, and trace logging. Shared contracts align heterogeneous models, data, tasks, and embodiments, and closed-loop post-training converts verified interaction into reusable experience. Together, these components define a modular physical-intelligence stack for adaptive and self-improving embodied agents.

  • 5 authors
·
Jul 12

UniWAM Technical Report: Unified Mobile Manipulation via Mixed-Stream World-Action Modeling and Manipulation Anchor Pose Supervision

Mobile manipulation requires precise navigation to a manipulation-ready pose followed by reliable object interaction. These two stages differ in action spaces and visual requirements, which complicates unified policy learning. In addition, collecting diverse real-world navigation data with explicit manipulation-ready pose supervision remains costly and difficult to scale. We introduce UniWAM, a unified mixed-stream world-action model with separate action encoders and output heads for navigation and manipulation, sharing a common backbone. This design supports joint representation learning on independently sampled navigation and manipulation data. UniWAM supports independent inference for either stream and batch-parallel inference for both. We further introduce Manipulation Anchor Pose (MAP) supervision for where to stop and how to orient for manipulation. An automated pipeline constructs MAP-Data from large-scale 3D scenes, yielding over 1.5 million episodes and 7,500 hours. MAP-Data provides per-frame target-object bounding boxes and image-plane MAP coordinates as auxiliary navigation supervision. Together with projected end-effector trajectories for manipulation, these prediction targets provide stream-specific image-plane supervision for action learning from egocentric observations. With large-scale MAP-Data, UniWAM outperforms the strongest external baselines on our MAP-Bench by 30.1\% in position error and 44.0\% in heading error. Across 24 real-robot tasks, UniWAM achieves leading results in MAP navigation and mobile manipulation, with competitive manipulation performance. We have released code, data, and benchmark.

  • 17 authors
·
Sep 29

PDE-OBS: Controlled Evaluation Across Observation Patterns

Physical-field reconstruction and forecasting depend on both measurement density and spatial layout, yet evaluation under a single observation pattern does not characterize performance when that pattern changes. We introduce PDE-OBS, an integrated benchmarking platform spanning numerical data generation, model training, and inference and evaluation under varying observation conditions. It combines 560,000 fields and trajectories from seven partial differential equation families with configurable observation operators and seven adapted baseline methods for stationary reconstruction and short-horizon forecasting. Separating observation construction from physical records allows users to specify parameterized patterns and deterministic mixtures for training and testing while preserving prediction targets and data splits. The evaluation protocol uses references trained for each test pattern to compare models on identical test observations and targets, alongside equal-count groups for spatial-layout comparisons. On a 14,000-record subset, we evaluate 441 trained models under nine test patterns, yielding 3,969 evaluations. Mean cross-pattern error exceeds mean matched-pattern error in all 49 PDE-method pairs, and this finding persists in a configuration-matched subset of 117 models. Denser test observations do not consistently reduce error for a fixed model. Mixed-pattern training on five completed pairs reduces large single-pattern transfer errors, although destination-trained references usually remain more accurate. Together, the benchmark and findings support systematic evaluation of observation-pattern sensitivity and provide a reusable workflow for developing methods under changing measurement conditions. Code: https://github.com/ru1ch3n/PDE-OBS.

  • 10 authors
·
Sep 29

Semantic-Aware Autoregressive Image Modeling for Visual Representation Learning

The development of autoregressive modeling (AM) in computer vision lags behind natural language processing (NLP) in self-supervised pre-training. This is mainly caused by the challenge that images are not sequential signals and lack a natural order when applying autoregressive modeling. In this study, inspired by human beings' way of grasping an image, i.e., focusing on the main object first, we present a semantic-aware autoregressive image modeling (SemAIM) method to tackle this challenge. The key insight of SemAIM is to autoregressive model images from the semantic patches to the less semantic patches. To this end, we first calculate a semantic-aware permutation of patches according to their feature similarities and then perform the autoregression procedure based on the permutation. In addition, considering that the raw pixels of patches are low-level signals and are not ideal prediction targets for learning high-level semantic representation, we also explore utilizing the patch features as the prediction targets. Extensive experiments are conducted on a broad range of downstream tasks, including image classification, object detection, and instance/semantic segmentation, to evaluate the performance of SemAIM. The results demonstrate SemAIM achieves state-of-the-art performance compared with other self-supervised methods. Specifically, with ViT-B, SemAIM achieves 84.1% top-1 accuracy for fine-tuning on ImageNet, 51.3% AP and 45.4% AP for object detection and instance segmentation on COCO, which outperforms the vanilla MAE by 0.5%, 1.0%, and 0.5%, respectively.

  • 3 authors
·
Dec 16, 2023

Deep Learning for Protein-Ligand Docking: Are We There Yet?

The effects of ligand binding on protein structures and their in vivo functions carry numerous implications for modern biomedical research and biotechnology development efforts such as drug discovery. Although several deep learning (DL) methods and benchmarks designed for protein-ligand docking have recently been introduced, to date no prior works have systematically studied the behavior of the latest docking and structure prediction methods within the broadly applicable context of (1) using predicted (apo) protein structures for docking (e.g., for applicability to new proteins); (2) binding multiple (cofactor) ligands concurrently to a given target protein (e.g., for enzyme design); and (3) having no prior knowledge of binding pockets (e.g., for generalization to unknown pockets). To enable a deeper understanding of docking methods' real-world utility, we introduce PoseBench, the first comprehensive benchmark for broadly applicable protein-ligand docking. PoseBench enables researchers to rigorously and systematically evaluate DL methods for apo-to-holo protein-ligand docking and protein-ligand structure prediction using both primary ligand and multi-ligand benchmark datasets, the latter of which we introduce for the first time to the DL community. Empirically, using PoseBench, we find that (1) DL co-folding methods generally outperform comparable conventional and DL docking baselines, yet popular methods such as AlphaFold 3 are still challenged by prediction targets with novel protein sequences; (2) certain DL co-folding methods are highly sensitive to their input multiple sequence alignments, while others are not; and (3) DL methods struggle to strike a balance between structural accuracy and chemical specificity when predicting novel or multi-ligand protein targets. Code, data, tutorials, and benchmark results are available at https://github.com/BioinfoMachineLearning/PoseBench.

  • 5 authors
·
May 22, 2024

Representation over Routing: Diagnosing Temporal Routing Pathologies in Multi-Timescale PPO

Temporal credit assignment in reinforcement learning is often approached by introducing value estimates at multiple discount factors. A natural next step is to let the actor dynamically route among these temporal heads, using either differentiable attention or heuristic uncertainty weights. This paper argues that such routing can create a numerical shortcut rather than a reliable temporal abstraction. We study this issue in a controlled PPO setting on LunarLander-v2, using the environment as a visual sandbox for diagnosing failure modes. First, we formalize Surrogate Objective Hacking: a differentiable softmax router exposed to the PPO surrogate receives a direct gradient toward advantage heads that are numerically favorable for the current update, even when this routing change does not correspond to improved physical control. Because unnormalized advantages at different discount factors have different effective scales, this creates a scale-discrepancy vulnerability. Second, we identify the Paradox of Temporal Uncertainty in gradient-free error-based routing: short-horizon heads can receive the largest routing share because their prediction targets are easier, even when they are less aligned with delayed task success. As a structural response, we study Target Decoupling: the critic may retain multi-timescale auxiliary heads, but the actor is updated only with the long-horizon advantage. Target Decoupling is not presented as a broad performance booster; in this run set it removes the exploitable actor-side routing pathway and improves the observed worst-seed return. Code is available at https://github.com/ben-dlwlrma/Representation-Over-Routing.

  • 1 authors
·
May 29 4

DINO-WM: World Models on Pre-trained Visual Features enable Zero-shot Planning

The ability to predict future outcomes given control actions is fundamental for physical reasoning. However, such predictive models, often called world models, have proven challenging to learn and are typically developed for task-specific solutions with online policy learning. We argue that the true potential of world models lies in their ability to reason and plan across diverse problems using only passive data. Concretely, we require world models to have the following three properties: 1) be trainable on offline, pre-collected trajectories, 2) support test-time behavior optimization, and 3) facilitate task-agnostic reasoning. To realize this, we present DINO World Model (DINO-WM), a new method to model visual dynamics without reconstructing the visual world. DINO-WM leverages spatial patch features pre-trained with DINOv2, enabling it to learn from offline behavioral trajectories by predicting future patch features. This design allows DINO-WM to achieve observational goals through action sequence optimization, facilitating task-agnostic behavior planning by treating desired goal patch features as prediction targets. We evaluate DINO-WM across various domains, including maze navigation, tabletop pushing, and particle manipulation. Our experiments demonstrate that DINO-WM can generate zero-shot behavioral solutions at test time without relying on expert demonstrations, reward modeling, or pre-learned inverse models. Notably, DINO-WM exhibits strong generalization capabilities compared to prior state-of-the-art work, adapting to diverse task families such as arbitrarily configured mazes, push manipulation with varied object shapes, and multi-particle scenarios.

  • 4 authors
·
Nov 7, 2024 2

World Modeling with Probabilistic Structure Integration

We present Probabilistic Structure Integration (PSI), a system for learning richly controllable and flexibly promptable world models from data. PSI consists of a three-step cycle. The first step, Probabilistic prediction, involves building a probabilistic graphical model Psi of the data, in the form of a random-access autoregressive sequence model. Psi supports a complete set of learned conditional distributions describing the dependence of any variables in the data on any other set of variables. In step 2, Structure extraction, we show how to extract underlying low-dimensional properties in the data, corresponding to a diverse set of meaningful "intermediate structures", in a zero-shot fashion via causal inference on Psi. Step 3, Integration, completes the cycle by converting these structures into new token types that are then continually mixed back into the training diet as conditioning signals and prediction targets. Each such cycle augments the capabilities of Psi, both allowing it to model the underlying data better, and creating new control handles -- akin to an LLM-like universal prompting language. We train an instance of Psi on 1.4 trillion tokens of internet video data; we use it to perform a variety of useful video prediction and understanding inferences; we extract state-of-the-art optical flow, self-supervised depth and object segmentation; and we use these structures to support a full cycle of predictive improvements.

  • 16 authors
·
Sep 10, 2025 4

Don&#39;t Mask the Environment: Observation Supervision Changes How Agents Explore Under RL

Agent trajectories record what an agent does and what happens next. Yet standard supervised fine-tuning (SFT) applies loss only to agent-authored action tokens, using environment observations as context but not as prediction targets. We ask whether this convention provides the best initialization for subsequent reinforcement learning. We introduce ActObs, which also supervises the observation tokens already present in each trajectory. Although deployed agents never generate observations, learning to predict them encourages the policy to model action consequences without adding data, parameters, sequence tokens, or forward passes. The methods perform similarly after SFT but diverge after GRPO. On Qwen3-4B, GRPO from ActObs achieves higher pass@k at every evaluated sampling budget than its action-only counterpart on Terminal-Bench 2.0. On Qwen3-8B, it trades some pass@1 reliability for higher pass@k (+3.4 pp at pass@16) and solves more distinct tasks. The advantage extends to cross-domain code editing on aider-polyglot (+4.2 pp at pass@1 at 4B), whose tasks are unseen during SFT and RL. ActObs retains more entropy during RL while requiring less policy movement, leaving the final policy closer to its SFT initialization. Our analysis traces this difference to SFT: action and observation gradients rapidly become orthogonal, while action-only training leaves a large residual observation gradient and degrades environment prediction below the base model. Joint supervision prevents this one-sided specialization, preserving consequence prediction and preparing the policy for downstream exploration.

amazon Amazon
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Sep 16 3

Cross-Block Conditioning in Deep Boltzmann Machines for Statistical Data Fusion

Statistical data fusion combines two panels that share a block of covariates but observe disjoint outcome blocks, and in its traditional form no row observes both outcomes at once. That rules out the discriminative criterion one would rather train a Deep Boltzmann Machine with, since multi-prediction training needs ground truth for whatever it holds out. We propose observed-block multi-prediction, which restricts the multi-prediction objective to targets drawn from what each row actually observes. It is well defined for any missingness pattern and reduces to the original criterion when rows are complete. Having a discriminative criterion that survives the setting lets us ask whether the joint model is needed at all, by separating what it contributes into a representation part and an inference part. On two consumer panels, on grids over sample size and covariate width spanning 35 cells and 875 runs, the fine-tuned DBM is the best of fifteen methods in every cell; but almost none of that advantage comes from generative pre-training, which is confined to the smallest sample size on one dataset and absent on the other. It comes from conditioning on one outcome block when predicting the other. This term amounts to +0.19 and +0.07 percentage points, is positive in all 35 cells, and, unlike every other contribution we measure, neither decays as the panels grow, nor requires a second hidden layer, nor requires more inference. Permuting one outcome block to destroy its association with the other removes the gain entirely, which is what the account predicts. The margins are small. But a small effect that does not decay is a different object from one that does, because it rests on evidence that no model mapping covariates to outcomes can accept.

  • 1 authors
·
Sep 13

Forecasting from Counterfactual Simulator Rollouts: A Sim2Real Evaluation

Deploying a new decision policy creates a cold-start problem for prediction models whose targets depend on the policy's actions: historical observations reflect earlier policies, while real observations under the new policy are not yet available. Simulation offers a way to address this gap by rolling out the target policy across counterfactual scenarios and using the resulting trajectories to learn how the system responds to those controls. The simulation-to-reality (Sim2Real) transfer of this simulator-trained model can then be backtested by evaluating it against real observations from past deployments. Using two real-world inventory-control deployments, we evaluate this process from three angles: simulator fidelity, zero-shot transfer to real behavior, and adaptation as real target-policy observations accumulate. The simulator-trained forecaster achieves lower point-estimate mean absolute percentage error (MAPE) than the same architecture trained on historical real data, reducing MAPE by 1.2-3.1 percentage points in Study 1 and 12.5-18.7 points in Study 2. After deployment, lightweight calibration using early real observations further reduces error by up to 2.5 percentage points. These results provide empirical evidence that simulator-generated counterfactual data can support cold-start forecasting under a new policy, and the resulting model can be further refined as real deployment data become available.

  • 5 authors
·
Oct 1

MIPHEI-ViT: Multiplex Immunofluorescence Prediction from H&E Images using ViT Foundation Models

Histopathological analysis is a cornerstone of cancer diagnosis, with Hematoxylin and Eosin (H&E) staining routinely acquired for every patient to visualize cell morphology and tissue architecture. On the other hand, multiplex immunofluorescence (mIF) enables more precise cell type identification via proteomic markers, but has yet to achieve widespread clinical adoption due to cost and logistical constraints. To bridge this gap, we introduce MIPHEI (Multiplex Immunofluorescence Prediction from H&E), a U-Net-inspired architecture that integrates state-of-the-art ViT foundation models as encoders to predict mIF signals from H&E images. MIPHEI targets a comprehensive panel of markers spanning nuclear content, immune lineages (T cells, B cells, myeloid), epithelium, stroma, vasculature, and proliferation. We train our model using the publicly available ORION dataset of restained H&E and mIF images from colorectal cancer tissue, and validate it on two independent datasets. MIPHEI achieves accurate cell-type classification from H&E alone, with F1 scores of 0.88 for Pan-CK, 0.57 for CD3e, 0.56 for SMA, 0.36 for CD68, and 0.30 for CD20, substantially outperforming both a state-of-the-art baseline and a random classifier for most markers. Our results indicate that our model effectively captures the complex relationships between nuclear morphologies in their tissue context, as visible in H&E images and molecular markers defining specific cell types. MIPHEI offers a promising step toward enabling cell-type-aware analysis of large-scale H&E datasets, in view of uncovering relationships between spatial cellular organization and patient outcomes.

  • 5 authors
·
May 15, 2025

Panoramic Affordance Prediction

Affordance prediction serves as a critical bridge between perception and action in embodied AI. However, existing research is confined to pinhole camera models, which suffer from narrow Fields of View (FoV) and fragmented observations, often missing critical holistic environmental context. In this paper, we present the first exploration into Panoramic Affordance Prediction, utilizing 360-degree imagery to capture global spatial relationships and holistic scene understanding. To facilitate this novel task, we first introduce PAP-12K, a large-scale benchmark dataset containing over 1,000 ultra-high-resolution (12k, 11904 x 5952) panoramic images with over 12k carefully annotated QA pairs and affordance masks. Furthermore, we propose PAP, a training-free, coarse-to-fine pipeline inspired by the human foveal visual system to tackle the ultra-high resolution and severe distortion inherent in panoramic images. PAP employs recursive visual routing via grid prompting to progressively locate targets, applies an adaptive gaze mechanism to rectify local geometric distortions, and utilizes a cascaded grounding pipeline to extract precise instance-level masks. Experimental results on PAP-12K reveal that existing affordance prediction methods designed for standard perspective images suffer severe performance degradation and fail due to the unique challenges of panoramic vision. In contrast, PAP framework effectively overcomes these obstacles, significantly outperforming state-of-the-art baselines and highlighting the immense potential of panoramic perception for robust embodied intelligence.

  • 13 authors
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Mar 16 2

Adaptive Alarm Threshold Prediction in 4G Mobile Networks: A Percentile-Guided Deep Learning Framework with Interpretable Outputs

In mobile telecommunications, alarms act as early warning signals. They are triggered when a cell, the basic unit of radio coverage, shuts down or behaves abnormally. This signals a degradation in service quality, which directly affects the customer experience. To fix the issue, operators rely on preset thresholds to decide when an engineer should be sent out. In practice, these thresholds are set manually and remain fixed regardless of the time of day, traffic levels, or overall network conditions. This often leads to serious faults slipping through during busy hours, while minor issues can cause unnecessary callouts when the network is quiet. This paper presents a machine learning framework that automatically predicts four alarm thresholds, audit window duration, inactive time limit, total fluctuation count, and per hour fluctuation limit, from live network behavior. Since no ground truth labels exist for thresholds, we introduce a percentile guided label derivation strategy and evaluate four models on an anonymized dataset of 10,648 cells across three vendors and nine regions from a real 4G network, comprising a Gradient Boosted Trees baseline, a CNN-BiLSTM with attention, the proposed PCTN, and an iTransformer. PCTN performs the best overall with respect to three of the four targets, outperforming a state-of-the-art iTransformer while using 83 percent fewer parameters. Its mixed output heads and dynamic alpha mechanism produce thresholds that are both accurate and interpretable, allowing operators to inspect and adjust the learned policy without retraining. All comparisons are statistically significant at p < 0.001. The framework undergoes daily retraining using new data, which enables the thresholds to constantly adjust to changes in the network.

  • 3 authors
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Apr 3

Radiomap Blind Prediction under Incomplete Observation: Error Characterization and Correctable Propagation-Prior Learning

Radiomap blind prediction aims to infer radiomaps from observable representations of the propagation environment and base station configuration without field measurements. In practice, the observable representations are inherently incomplete. Thus, the target radiomap is not fully determined by the inputs when generalizing to unseen configurations or environments. Under incomplete observation, we establish a population-level theory of deterministic radiomap blind prediction that identifies the conditional mean as its optimal target and separates prediction error into reducible predictor approximation and irreducible uncertainty caused by missing physical information. The framework further characterizes the train-test risk gap and the uncertainty reduction enabled by observation enrichment. Building on it, we reveal the dual role of propagation priors: they provide physically grounded guidance, yet their implementable forms may bias the attainable predictor. This motivates RadioDecomp, which treats a prior-guided predictor as a correctable base and learns its remaining predictable discrepancy through residual refinement. To evaluate RadioDecomp across distinct propagation-prior designs, we instantiate it with a feature-guided monolithic base and a LoS-Shadow structured base, yielding RadioFR and RadioLSR, respectively. Across random, cross-configuration, and cross-environment settings, experiments confirm the benefit of propagation-related representations and show that both instantiations improve upon their respective bases. Further controlled studies on base capacity, training-support coverage, and observation coarsening corroborate the proposed analysis.

  • 7 authors
·
Sep 25

Beyond Future Prediction: Denoising as Generative Adaptation for Robot Control

Pretrained generative Diffusion Transformers (DiTs) capture rich pixel-level visual and language-conditioned structure through large-scale image and video generation training. A growing line of robot policies builds on this generative prior, but how it should be transferred to control remains unclear, and existing approaches commonly instantiate this transfer through future visual prediction. We ask a more basic question: what a pretrained generative DiT actually contributes to action learning, and how this prior should be adapted for control. We introduce NowWAM, a future-target-free co-training formulation that denoises the current observation and predicts robot actions from the same visual stream, directly coupling the native generative objective to the action-facing representation across the denoising trajectory. Under matched controlled settings, past and future visual targets perform comparably, while restricting training to the clean endpoint substantially reduces robustness, suggesting that a separate future target is not essential for generative adaptation, while the denoising trajectory remains an effective interface for control. On LIBERO-Plus, NowWAM reaches 87.7% with FLUX2-Klein, improving over the future-target co-training baseline by 6.1 points while halving training visual tokens (784 to 392) and reducing step time from 2.85 s to 1.63 s, a 1.8x speedup. With the pure text-to-image Z-Image backbone, NowWAM further reaches 87.8%, showing that strong control adaptation is not tied to video generation or image-editing backbones.

  • 7 authors
·
Sep 22 6

SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction

Accurate prediction of Drug-Target Affinity (DTA) is of vital importance in early-stage drug discovery, facilitating the identification of drugs that can effectively interact with specific targets and regulate their activities. While wet experiments remain the most reliable method, they are time-consuming and resource-intensive, resulting in limited data availability that poses challenges for deep learning approaches. Existing methods have primarily focused on developing techniques based on the available DTA data, without adequately addressing the data scarcity issue. To overcome this challenge, we present the SSM-DTA framework, which incorporates three simple yet highly effective strategies: (1) A multi-task training approach that combines DTA prediction with masked language modeling (MLM) using paired drug-target data. (2) A semi-supervised training method that leverages large-scale unpaired molecules and proteins to enhance drug and target representations. This approach differs from previous methods that only employed molecules or proteins in pre-training. (3) The integration of a lightweight cross-attention module to improve the interaction between drugs and targets, further enhancing prediction accuracy. Through extensive experiments on benchmark datasets such as BindingDB, DAVIS, and KIBA, we demonstrate the superior performance of our framework. Additionally, we conduct case studies on specific drug-target binding activities, virtual screening experiments, drug feature visualizations, and real-world applications, all of which showcase the significant potential of our work. In conclusion, our proposed SSM-DTA framework addresses the data limitation challenge in DTA prediction and yields promising results, paving the way for more efficient and accurate drug discovery processes. Our code is available at https://github.com/QizhiPei/SSM-DTA{Github}.

  • 9 authors
·
Jun 20, 2022

TITAN: T Cell Receptor Specificity Prediction with Bimodal Attention Networks

Motivation: The activity of the adaptive immune system is governed by T-cells and their specific T-cell receptors (TCR), which selectively recognize foreign antigens. Recent advances in experimental techniques have enabled sequencing of TCRs and their antigenic targets (epitopes), allowing to research the missing link between TCR sequence and epitope binding specificity. Scarcity of data and a large sequence space make this task challenging, and to date only models limited to a small set of epitopes have achieved good performance. Here, we establish a k-nearest-neighbor (K-NN) classifier as a strong baseline and then propose TITAN (Tcr epITope bimodal Attention Networks), a bimodal neural network that explicitly encodes both TCR sequences and epitopes to enable the independent study of generalization capabilities to unseen TCRs and/or epitopes. Results: By encoding epitopes at the atomic level with SMILES sequences, we leverage transfer learning and data augmentation to enrich the input data space and boost performance. TITAN achieves high performance in the prediction of specificity of unseen TCRs (ROC-AUC 0.87 in 10-fold CV) and surpasses the results of the current state-of-the-art (ImRex) by a large margin. Notably, our Levenshtein-distance-based K-NN classifier also exhibits competitive performance on unseen TCRs. While the generalization to unseen epitopes remains challenging, we report two major breakthroughs. First, by dissecting the attention heatmaps, we demonstrate that the sparsity of available epitope data favors an implicit treatment of epitopes as classes. This may be a general problem that limits unseen epitope performance for sufficiently complex models. Second, we show that TITAN nevertheless exhibits significantly improved performance on unseen epitopes and is capable of focusing attention on chemically meaningful molecular structures.

  • 3 authors
·
Apr 21, 2021

SetCon: Towards Open-Ended Referring Segmentation via Set-Level Concept Prediction

Referring segmentation grounds natural-language queries to pixel-level masks, but extending it to complex scenarios with multiple instances, cross-category groups, or open-ended target sets remains challenging. Previous Large Vision Language Model (LVLM)-based methods represent referred targets with one or more special tokens sequentially, treating multiple targets as separate outputs rather than a coherent set and offering little incentive to capture set-level properties such as completeness and mutual exclusivity. We reformulate open-ended referring segmentation as explicit set-level concept prediction and propose Set-Concept Segmentation (SetCon), which uses LVLM-generated natural-language concepts, instead of segmentation-specific tokens, as semantic conditions for joint mask-set decoding. A hierarchical semantic decomposition first predicts a shared set-level concept defining the target scope and then refines it into fine-grained concept groups aligned with target subsets. To support this, a two-stage annotation pipeline augments existing reasoning segmentation datasets with hierarchical semantic supervision (236k samples, 784k concept phrases). SetCon achieves state-of-the-art results on image benchmarks (+3.3 gIoU on gRefCOCO, +12.1 gIoU on MUSE), with margins that grow as the number of referred targets increases. The concept interface also transfers to video under a detect-and-track setting, yielding new state-of-the-art results on seven referring video benchmarks, including +10.9 J&F on MeViS and +12.4 J&F on Ref-SeCVOS.

  • 9 authors
·
May 18

One Future, Every Robot: Label-Efficient Collective-State Prediction with Decentralized JEPA

Can every robot in a swarm predict the same future collective state from only local observations and bandwidth-limited messages? We formulate this as decentralized shared-state prediction and introduce Collective-State JEPA (CS-JEPA), a recurrent joint-embedding predictive architecture whose output at every robot represents one common future token field. At deployment, each robot uses a 16-frame local history and one 64-float recurrent message per directed edge; there is no global pooling, target encoder, episode clock, or recorded future action. After pretraining without downstream collective labels, frozen representations are evaluated with ridge probes fitted on 6, 12, or 24 globally labeled episodes. Against raw-future reconstruction with the same receiver anchor and deployment capacity but 9,607 additional training-only parameters, a prospectively registered five-seed follow-up improves prediction-error and inter-robot-agreement label-budget AUC on in-distribution, ring, mutual-kNN, and unseen-size families up to 108 robots. Every effect favors CS-JEPA in 5/5 outer seeds. In a separate sealed eight-seed follow-up, matched action-conditioned predictors receive each candidate four-step plan before producing receiver-local predictive representations. CS-JEPA reduces branch-value MSE by 45.5% and improves within-context candidate-score Pearson correlation by 0.1291, with both effects favorable in 8/8 seeds, including at unseen N=32. These results support common-future JEPA targets as a label-efficient primitive for decentralized swarm prediction under topology and size shift, with additional evidence of planning-relevant value estimation.

PixelDense: Dense Prediction as Representation Alignment for Pixel Diffusion

Representation alignment (REPA) accelerates diffusion transformer training, but its alignment targets are almost exclusively semantic encoders such as DINOv2 and CLIP. Recent analysis points to spatial structure, not global semantics, as the carrier of the alignment effect, yet dense-prediction foundation models trained to predict that structure remain overlooked as REPA targets. In pixel-space diffusion, SAM2, Depth Anything v2, and Metric3D v2 each outperform the DINOv2-only GenEval baseline, with the two geometric teachers leading the segmentation teacher. A flat sum of all four teachers, however, lands below the best single geometric teacher, as semantic and geometric gradients compete for one denoiser projection. We introduce PixelDense, which routes DINOv2 and SAM2 through a semantic projection stream, routes Depth Anything v2 and Metric3D v2 through a geometric projection stream, and adds a weight-space orthogonality penalty that keeps the two streams in disjoint subspaces. All four teachers are frozen during training and dropped at inference. Applied to PixelGen and DeCo with a single recipe, PixelDense improves GenEval, DPG-Bench, and HPS v2.1, raises PixelGen-XXL's GenEval Overall from 0.7927 to 0.8093, and beats every single-teacher and unfactored multi-teacher variant. In partial-noise reconstruction, independent panoptic, depth, and surface-normal probes show up to 53.1% PQ gain and 36.0% depth AbsRel reduction at τ=0.5 across COCO and Flickr30K. From random initialization, PixelDense also reaches the baseline's peak GenEval 1.23x faster. In SDEdit editing on PIE-Bench, PixelDense keeps more of the source background and layout at every edit strength, raising background PSNR by up to 2.2 dB.

  • 12 authors
·
Sep 29 2

MiniWAM: Learning Compact Future Targets for Efficient World-Action Modeling

World modeling has emerged as an effective co-training objective for robot policies, giving rise to World Action Models (WAMs) that jointly predict actions and future states. However, most WAMs predict future states in the native representation space of pretrained visual backbones, resulting in high-dimensional targets with substantial training cost. We introduce MiniWAM, which instead predicts compact future representations learned from privileged current-future transitions. To construct these targets, we propose Predictive Representations via Inverse Spatiotemporal Modeling (PRISM), which combines inverse-dynamics supervision with feature reconstruction to emphasize control-relevant transition information while preserving useful future-state information. With the learned PRISM encoder frozen, MiniWAM is trained to jointly predict the resulting targets and robot actions from current observations. With 65times fewer native future feature tokens, MiniWAM consistently outperforms native future-feature prediction with both DINOv3 and WAN2.1 VAE features, while achieving up to an 8times speedup in world-action training. At 0.25B parameters, MiniWAM is already competitive with substantially larger WAMs on LIBERO, LIBERO-Plus, and RoboTwin 2.0 simulation benchmarks. Representation analyses further show that PRISM contributes behavioral structure beyond feature reconstruction alone. These results demonstrate that effective world-action modeling does not require predicting native visual futures, and that compact predictive representations provide a strong and substantially more efficient target for policy learning. The project page is available at: https://j1dan.github.io/MiniWAM.

  • 8 authors
·
Oct 7

ProphetFuzz: Fully Automated Prediction and Fuzzing of High-Risk Option Combinations with Only Documentation via Large Language Model

Vulnerabilities related to option combinations pose a significant challenge in software security testing due to their vast search space. Previous research primarily addressed this challenge through mutation or filtering techniques, which inefficiently treated all option combinations as having equal potential for vulnerabilities, thus wasting considerable time on non-vulnerable targets and resulting in low testing efficiency. In this paper, we utilize carefully designed prompt engineering to drive the large language model (LLM) to predict high-risk option combinations (i.e., more likely to contain vulnerabilities) and perform fuzz testing automatically without human intervention. We developed a tool called ProphetFuzz and evaluated it on a dataset comprising 52 programs collected from three related studies. The entire experiment consumed 10.44 CPU years. ProphetFuzz successfully predicted 1748 high-risk option combinations at an average cost of only \$8.69 per program. Results show that after 72 hours of fuzzing, ProphetFuzz discovered 364 unique vulnerabilities associated with 12.30\% of the predicted high-risk option combinations, which was 32.85\% higher than that found by state-of-the-art in the same timeframe. Additionally, using ProphetFuzz, we conducted persistent fuzzing on the latest versions of these programs, uncovering 140 vulnerabilities, with 93 confirmed by developers and 21 awarded CVE numbers.

  • 5 authors
·
Sep 1, 2024

Towards Pixel-Level Prediction for Gaze Following: Benchmark and Approach

Following the gaze of other people and analyzing the target they are looking at can help us understand what they are thinking, and doing, and predict the actions that may follow. Existing methods for gaze following struggle to perform well in natural scenes with diverse objects, and focus on gaze points rather than objects, making it difficult to deliver clear semantics and accurate scope of the targets. To address this shortcoming, we propose a novel gaze target prediction solution named GazeSeg, that can fully utilize the spatial visual field of the person as guiding information and lead to a progressively coarse-to-fine gaze target segmentation and recognition process. Specifically, a prompt-based visual foundation model serves as the encoder, working in conjunction with three distinct decoding modules (e.g. FoV perception, heatmap generation, and segmentation) to form the framework for gaze target prediction. Then, with the head bounding box performed as an initial prompt, GazeSeg obtains the FoV map, heatmap, and segmentation map progressively, leading to a unified framework for multiple tasks (e.g. direction estimation, gaze target segmentation, and recognition). In particular, to facilitate this research, we construct and release a new dataset, comprising 72k images with pixel-level annotations and 270 categories of gaze targets, built upon the GazeFollow dataset. The quantitative evaluation shows that our approach achieves the Dice of 0.325 in gaze target segmentation and 71.7% top-5 recognition. Meanwhile, our approach also outperforms previous state-of-the-art methods, achieving 0.953 in AUC on the gaze-following task. The dataset and code will be released.

  • 7 authors
·
Nov 29, 2024

MAC: A Conversion Rate Prediction Benchmark Featuring Labels Under Multiple Attribution Mechanisms

Multi-attribution learning (MAL), which enhances model performance by learning from conversion labels yielded by multiple attribution mechanisms, has emerged as a promising learning paradigm for conversion rate (CVR) prediction. However, the conversion labels in public CVR datasets are generated by a single attribution mechanism, hindering the development of MAL approaches. To address this data gap, we establish the Multi-Attribution Benchmark (MAC), the first public CVR dataset featuring labels from multiple attribution mechanisms. Besides, to promote reproducible research on MAL, we develop PyMAL, an open-source library covering a wide array of baseline methods. We conduct comprehensive experimental analyses on MAC and reveal three key insights: (1) MAL brings consistent performance gains across different attribution settings, especially for users featuring long conversion paths. (2) The performance growth scales up with objective complexity in most settings; however, when predicting first-click conversion targets, simply adding auxiliary objectives is counterproductive, underscoring the necessity of careful selection of auxiliary objectives. (3) Two architectural design principles are paramount: first, to fully learn the multi-attribution knowledge, and second, to fully leverage this knowledge to serve the main task. Motivated by these findings, we propose Mixture of Asymmetric Experts (MoAE), an effective MAL approach incorporating multi-attribution knowledge learning and main task-centric knowledge utilization. Experiments on MAC show that MoAE substantially surpasses the existing state-of-the-art MAL method. We believe that our benchmark and insights will foster future research in the MAL field. Our MAC benchmark and the PyMAL algorithm library are publicly available at https://github.com/alimama-tech/PyMAL.

  • 12 authors
·
Mar 1

ProteinJEPA: Latent prediction complements protein language models

Protein language models are trained primarily with masked language modeling (MLM), which predicts amino-acid identities at masked positions. We ask whether latent-space prediction can complement these token-level objectives under matched wall-clock budget. Across pretrained and random-init protein sequence encoders at 35--150M parameters, we find that the best protein-JEPA design is not all-position latent prediction but a variant: predicting latent targets only at masked positions, and retaining the MLM cross-entropy. We call this recipe masked-position MLM+JEPA. On a 16-task downstream suite (15 frozen linear probes plus SCOPe-40 zero-shot fold retrieval), under matched wall-clock budgets, this recipe wins more tasks than it loses against MLM-only continuation: 10 wins / 3 losses / 3 ties (hereafter W/L/T) on pretrained ESM2-35M, 11/2/3 on ESM2-150M while results in pretraining from scratch are mixed (6/8/2). Gains are seen for multiple models on 11 of 16 tasks, including stability, etaβeta-lactamase fitness, variant effect, intrinsic disorder, remote homology, enzyme classification, and SCOPe-40 fold retrieval. Tasks with more losses than wins are Fluorescence (TAPE) and Peptide-HLA Binding. All-position MLM+JEPA matches MLM-only overall but does not reproduce the masked-position gains. JEPA-only (no MLM) collapses in nearly every experiment. We conclude that JEPA, when combined with MLM, is competitive and can outperform pure MLM in pretraining and continued training, even under matched wall-clock budgets.

  • 3 authors
·
May 7 1

What Should I Cite? A RAG Benchmark for Academic Citation Prediction

With the rapid growth of Web-based academic publications, more and more papers are being published annually, making it increasingly difficult to find relevant prior work. Citation prediction aims to automatically suggest appropriate references, helping scholars navigate the expanding scientific literature. Here we present CiteRAG, the first comprehensive retrieval-augmented generation (RAG)-integrated benchmark for evaluating large language models on academic citation prediction, featuring a multi-level retrieval strategy, specialized retrievers, and generators. Our benchmark makes four core contributions: (1) We establish two instances of the citation prediction task with different granularity. Task 1 focuses on coarse-grained list-specific citation prediction, while Task 2 targets fine-grained position-specific citation prediction. To enhance these two tasks, we build a dataset containing 7,267 instances for Task 1 and 8,541 instances for Task 2, enabling comprehensive evaluation of both retrieval and generation. (2) We construct a three-level large-scale corpus with 554k papers spanning many major subfields, using an incremental pipeline. (3) We propose a multi-level hybrid RAG approach for citation prediction, fine-tuning embedding models with contrastive learning to capture complex citation relationships, paired with specialized generation models. (4) We conduct extensive experiments across state-of-the-art language models, including closed-source APIs, open-source models, and our fine-tuned generators, demonstrating the effectiveness of our framework. Our open-source toolkit enables reproducible evaluation and focuses on academic literature, providing the first comprehensive evaluation framework for citation prediction and serving as a methodological template for other scientific domains. Our source code and data are released at https://github.com/LQgdwind/CiteRAG.

  • 16 authors
·
Jan 25

Generation as Auxiliary Supervision: Enhancing Visual Understanding at Zero Inference Overhead via Decoupled Embedding Prediction

While Multimodal Large Language Models (MLLMs) have achieved remarkable progress, visual understanding and generation are typically treated as divergent objectives. Existing unified frameworks often rely on discrete visual tokenization or diffusion objectives whose generative targets differ from the continuous representations consumed by visual understanding models, making direct transfer to enhance existing pretrained MLLMs non-trivial. In this work, we present GAS, a generation-guided training framework that reinterprets visual generation as auxiliary supervision for representation learning. Concretely, GAS adapts Next Embedding Prediction (NEP) as a cross-modal generation paradigm within a decoupled Mixture-of-Transformers (MoT) architecture. By maintaining a shared lower trunk and parallel upper layers, GAS lets generation losses enrich the shared visual pathway with finer spatial precision and stronger visual retention while shielding the upper understanding layers from direct generation gradients. To maximize this synergy, we further construct highly correlated generation tasks that demand deep cognitive grounding rather than generic synthesis alone. Across model scales and training stages, GAS improves aggregate multimodal understanding, with its most reliable gains on perception and spatial comprehension. Crucially, because the auxiliary generation branch is discarded after training, these gains incur zero inference overhead. Extensive controlled comparisons and representation-level analyses further clarify when and why generation-guided training benefits understanding, and demonstrate the feasibility of generation-guided training as a practical route to stronger multimodal understanding.

ByteDance ByteDance
·
Aug 11 1

SAM2Grasp: Resolve Multi-modal Grasping via Prompt-conditioned Temporal Action Prediction

Imitation learning for robotic grasping is often plagued by the multimodal problem: when a scene contains multiple valid targets, demonstrations of grasping different objects create conflicting training signals. Standard imitation learning policies fail by averaging these distinct actions into a single, invalid action. In this paper, we introduce SAM2Grasp, a novel framework that resolves this issue by reformulating the task as a uni-modal, prompt-conditioned prediction problem. Our method leverages the frozen SAM2 model to use its powerful visual temporal tracking capability and introduces a lightweight, trainable action head that operates in parallel with its native segmentation head. This design allows for training only the small action head on pre-computed temporal-visual features from SAM2. During inference, an initial prompt, such as a bounding box provided by an upstream object detection model, designates the specific object to be grasped. This prompt conditions the action head to predict a unique, unambiguous grasp trajectory for that object alone. In all subsequent video frames, SAM2's built-in temporal tracking capability automatically maintains stable tracking of the selected object, enabling our model to continuously predict the grasp trajectory from the video stream without further external guidance. This temporal-prompted approach effectively eliminates ambiguity from the visuomotor policy. We demonstrate through extensive experiments that SAM2Grasp achieves state-of-the-art performance in cluttered, multi-object grasping tasks.

  • 10 authors
·
Dec 1, 2025

WAVE-0: Bridging VLA Policies and WAMs with Lightweight Latent Future Prediction

Vision-language-action (VLA) policies excel at generalist robotic manipulation but generate actions without explicitly modeling their environmental consequences. World action models (WAMs) incorporate future prediction, yet most rely on costly video generation, while latent alternatives either use predicted futures only as auxiliary targets or infer latent actions from suboptimal visual transitions through costly large-scale video pretraining. We introduce WAVE-0 (World-model-Augmented VLA Execution), a framework that bridges VLAs and WAMs through a lightweight latent world model. By connecting the semantic understanding of pretrained VLAs with explicit future prediction, WAVE-0 allows anticipated action consequences to directly guide action generation. Built on a pretrained VLA, its 257M world model translates VLM-generated latent action plans into predicted future representations that condition the action expert, unifying latent planning, future prediction, and action generation. The world model is trained directly on ground-truth robot actions with a counterfactual ranking objective, requiring neither pixel reconstruction nor large-scale video pretraining. WAVE-0 achieves success rates of 91.47% on RoboTwin 2.0 and 98.7% on LIBERO, along with 88.0%, 61.4%, and 75.0% on LIBERO-Plus, LIBERO-Pro, and LIBERO-Para, respectively. On real-world tasks, it improves the success rate of π_{0.5} from 38.3% to 73.3%. These results demonstrate strong manipulation performance and generalization across diverse distribution shifts.

  • 7 authors
·
Oct 12 1

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

LLM4Impact: Integrating Heterogeneous Information for Scientific Impact Prediction

Predicting the future impact of a newly published paper is challenging because it must be inferred from heterogeneous evidence available at publication time. Existing approaches often rely on a single source of information or combine multiple sources without accounting for their different predictive roles. In this paper, we present LLM4Impact, an evidence-aware method for scientific impact prediction that learns to represent, integrate, and calibrate heterogeneous information. LLM4Impact combines semantic, graph, LLM, and temporal representations, and injects graph information into a frozen LLM through continuous prefix tokens. A context aware gating mechanism adaptively weights different evidence, while a separate calibration module accounts for domain and temporal variation in citation scales. We further construct a large-scale benchmark dataset with 2 million papers, leakage-safe point-in-time heterogeneous ego graphs, temporal splits, and both year-level and month-level citation targets. Experiments show that LLM4Impact consistently outperforms strong semantic, graph, and LLM based baselines, with a 10.13% reduction in year RMSE on the in distribution test set and a 6.87% reduction under out-of-domain distribution. Our results reveal that the value of such evidence is context dependent: different papers benefit from different sources, while domain and publication time affect how evidence translates into citations. This finding motivates adaptive evidence selection and context-conditioned calibration rather than simply richer representations. We will release our code, benchmark, and an interactive web demonstration upon publication.

  • 5 authors
·
Oct 6

Temporal Enhanced Training of Multi-view 3D Object Detector via Historical Object Prediction

In this paper, we propose a new paradigm, named Historical Object Prediction (HoP) for multi-view 3D detection to leverage temporal information more effectively. The HoP approach is straightforward: given the current timestamp t, we generate a pseudo Bird's-Eye View (BEV) feature of timestamp t-k from its adjacent frames and utilize this feature to predict the object set at timestamp t-k. Our approach is motivated by the observation that enforcing the detector to capture both the spatial location and temporal motion of objects occurring at historical timestamps can lead to more accurate BEV feature learning. First, we elaborately design short-term and long-term temporal decoders, which can generate the pseudo BEV feature for timestamp t-k without the involvement of its corresponding camera images. Second, an additional object decoder is flexibly attached to predict the object targets using the generated pseudo BEV feature. Note that we only perform HoP during training, thus the proposed method does not introduce extra overheads during inference. As a plug-and-play approach, HoP can be easily incorporated into state-of-the-art BEV detection frameworks, including BEVFormer and BEVDet series. Furthermore, the auxiliary HoP approach is complementary to prevalent temporal modeling methods, leading to significant performance gains. Extensive experiments are conducted to evaluate the effectiveness of the proposed HoP on the nuScenes dataset. We choose the representative methods, including BEVFormer and BEVDet4D-Depth to evaluate our method. Surprisingly, HoP achieves 68.5% NDS and 62.4% mAP with ViT-L on nuScenes test, outperforming all the 3D object detectors on the leaderboard. Codes will be available at https://github.com/Sense-X/HoP.

  • 7 authors
·
Apr 3, 2023

Text2Token: Unsupervised Text Representation Learning with Token Target Prediction

Unsupervised text representation learning (TRL) is a fundamental task in natural language processing, which is beneficial for improving search and recommendations with the web's unlabeled texts. A recent empirical study finds that the high-quality representation aligns with the key token of the input text, uncovering the potential connection between representation space and vocabulary space. Inspired by the findings, we revisit the generative tasks and develop an unsupervised generative framework for TRL, Text2Token. The framework is based on the token target prediction task, utilizing carefully constructed target token distribution as supervisory signals. To construct the high-quality target token distribution, we analyze the token-alignment properties with advanced embedders and identify two essential categories of key tokens: (1) the meaningful tokens in the text and (2) semantically derived tokens beyond the text. Based on these insights, we propose two methods -- data-driven and model-derived -- to construct synthetic token targets from data or the LLM backbone. Experiments on the MTEB v2 benchmark demonstrate that Text2Token achieves performance competitive with the state-of-the-art embedder with unsupervised contrastive learning, LLM2Vec. Our analysis further shows that vocabulary and representation spaces optimize together and toward the optimum solution during training, providing new ideas and insights for future work.

  • 6 authors
·
Oct 11, 2025

Mine Your Own vieW: Self-Supervised Learning Through Across-Sample Prediction

State-of-the-art methods for self-supervised learning (SSL) build representations by maximizing the similarity between different transformed "views" of a sample. Without sufficient diversity in the transformations used to create views, however, it can be difficult to overcome nuisance variables in the data and build rich representations. This motivates the use of the dataset itself to find similar, yet distinct, samples to serve as views for one another. In this paper, we introduce Mine Your Own vieW (MYOW), a new approach for self-supervised learning that looks within the dataset to define diverse targets for prediction. The idea behind our approach is to actively mine views, finding samples that are neighbors in the representation space of the network, and then predict, from one sample's latent representation, the representation of a nearby sample. After showing the promise of MYOW on benchmarks used in computer vision, we highlight the power of this idea in a novel application in neuroscience where SSL has yet to be applied. When tested on multi-unit neural recordings, we find that MYOW outperforms other self-supervised approaches in all examples (in some cases by more than 10%), and often surpasses the supervised baseline. With MYOW, we show that it is possible to harness the diversity of the data to build rich views and leverage self-supervision in new domains where augmentations are limited or unknown.

  • 13 authors
·
Feb 19, 2021

FlowDock: Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction

Powerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, none can directly model multiple binding ligands concurrently or have been rigorously benchmarked on pharmacologically relevant drug targets, hindering their widespread adoption in drug discovery efforts. In this work, we propose FlowDock, the first deep geometric generative model based on conditional flow matching that learns to directly map unbound (apo) structures to their bound (holo) counterparts for an arbitrary number of binding ligands. Furthermore, FlowDock provides predicted structural confidence scores and binding affinity values with each of its generated protein-ligand complex structures, enabling fast virtual screening of new (multi-ligand) drug targets. For the well-known PoseBusters Benchmark dataset, FlowDock outperforms single-sequence AlphaFold 3 with a 51% blind docking success rate using unbound (apo) protein input structures and without any information derived from multiple sequence alignments, and for the challenging new DockGen-E dataset, FlowDock outperforms single-sequence AlphaFold 3 and matches single-sequence Chai-1 for binding pocket generalization. Additionally, in the ligand category of the 16th community-wide Critical Assessment of Techniques for Structure Prediction (CASP16), FlowDock ranked among the top-5 methods for pharmacological binding affinity estimation across 140 protein-ligand complexes, demonstrating the efficacy of its learned representations in virtual screening. Source code, data, and pre-trained models are available at https://github.com/BioinfoMachineLearning/FlowDock.

  • 2 authors
·
Dec 14, 2024

ColdDDI: Evaluating Knowledge Utilization in Cold-Start Drug-Drug Interaction Prediction

Cold-start drug-drug interaction (DDI) prediction tests whether models can identify clinically significant interactions for drugs without training-time interaction history. Existing benchmarks mostly report aggregate edge-prediction scores, leaving a key evaluation question unanswered: when models receive molecular, textual, or knowledge-graph (KG) evidence, do they actually use the evidence that pharmacologically supports the interaction? We introduce ColdDDI, a reconstructible diagnostic benchmark built from DrugBank 5.1.13, with 1,900 approved small-molecule drugs and 565,731 positive DDI pairs. ColdDDI evaluates pairs with zero, one, or two unseen drugs. It also annotates each interaction by whether it changes drug exposure or drug effect, and by whether the biomedical knowledge graph contains shared enzymes, transporters, or targets that can plausibly mediate the interaction. These annotations separate evidence availability from predictive dependence. We evaluate eight conventional DDI methods and 13 LLMs; for open-weight LLMs, we test five prompt patterns and use masking, drug replacement, and channel-sensitivity metrics to probe knowledge utilization. ColdDDI exposes that, in the hardest split where both drugs are unseen, the main performance divide is mediator availability. A fine-tuned 1B LLM recovers 89-93% of interactions with a shared enzyme, transporter, or target, but only 40-62% without such a mediator. More importantly, KG-provided evidence is not always used; several KG-augmented baselines change little when the shared mediator is masked or disrupted, whereas fine-tuned LLMs respond strongly to this intervention. Thus, ColdDDI evaluates knowledge utilization rather than knowledge access alone, showing where cold-start DDI models rely on mechanistic evidence and where they fail despite receiving it. Code is available at https://github.com/0217ljh/ColdDDI-NeurIPS2026.

  • 7 authors
·
Oct 3

From RGB Generation to Dense Field Readout: Pixel-Space Dense Prediction with Text-to-Image Models

Large-scale text-to-image models are attractive backbones for dense prediction because RGB generation pretraining learns rich semantic, structural, and geometric priors. Existing generative and editing approaches reuse these priors by casting dense prediction as target generation: annotations such as depth, normals, alpha mattes, masks, and heatmaps are encoded into an RGB-trained VAE latent space and decoded back as image-like targets. We argue this inherits more of the generative output interface than dense prediction requires: unlike RGB synthesis, dense prediction asks for pixel-correct, task-native fields on the same image plane, not new RGB content to be rendered. Our key observation is that a pretrained DiT already organizes RGB inputs through a patch-to-token-to-patch lattice on the image plane, so each token indexes a fixed output patch whose channels can carry task-native quantities instead of RGB appearance. We instantiate this as ReChannel: we keep the VAE encoder for the DiT's input distribution but drop the target-side decoder, adapt the frozen DiT with task LoRA, and map each token to its p x p x K_t pixel-space patch through a shared token-local linear head--about 33K parameters, no spatial mixing. Using FLUX-Klein, we evaluate on six dense prediction tasks and over a dozen benchmarks. This minimal interface sets new state-of-the-art on trimap-free matting, KITTI depth, and referring segmentation, and stays competitive on normals, saliency, and pose. In a matched 4B setting it is more accurate and 2.48x faster than an edit-plus-latent-decode counterpart--dense perception can benefit from generative pretraining without inheriting its output interface.

  • 5 authors
·
Jul 8 2

CACSurv: Concordance-Aligned Comparative Learning with Large Language Models for Cancer Survival Prediction

Cancer survival prediction supports treatment planning, risk stratification, and follow-up management. Existing methods use structured clinical variables, whole-slide images, genomic profiles, or multimodal inputs, while patient reports remain underexplored. We study report-centric survival prediction using reports that organize pathological, clinical, and molecular evidence. Large language models (LLMs) can reason over such reports, but case-wise time regression introduces two mismatches. First, a formulation mismatch arises because survival evaluation depends on ordering comparable patients, whereas independent time predictions do not enforce ranking consistency. Second, a supervision mismatch arises because a censored patient's observed time indicates survival beyond that point and cannot serve as an exact regression target, although it still implies orderings relative to patients who died earlier. To address these mismatches, we propose CACSurv, a Concordance-Aligned Comparative framework for report-centric survival prediction. CACSurv reformulates survival modeling as mini-cohort comparative reasoning, where an LLM predicts relative prognostic orderings. We introduce concordance-aligned rewards derived from comparable relations under right censoring, enabling censored outcomes to provide ranking supervision without exact event-time targets. At inference, Monte Carlo Reference Aggregation compares each patient with sampled references and aggregates positions into a cohort-level ranking. We establish TCGA-SurvReport, a benchmark covering six TCGA cancer cohorts. CACSurv achieves the highest C-index on all six cohorts and an average C-index of 0.722, outperforming the strongest published survival model by 6.5 percentage points and the strongest LLM time-regression baseline by 4.2 percentage points. Our code, models, and dataset will be available at https://github.com/xmed-lab/CACSurv.

  • 5 authors
·
Aug 16

Better, Stronger, Faster, and Broader: Structured All-Mask Prediction for MLLM-Based Segmentation

MLLM-based segmentation faces a core segmentation trilemma: high segmentation performance, preserved dialogue ability, and fast inference. Embedding-prediction methods may disrupt language modeling through pixel-level objectives, whereas next-token generation is inefficient for dense masks. We propose All-Mask Prediction, decoupling autoregressive dialogue from non-autoregressive mask prediction. Its binary instantiation, STAMP (Simultaneous Textual All-Mask Prediction), emits an in-vocabulary <SEG> trigger, fuses image-aligned mask tokens with corresponding patch features, and uses hybrid attention to classify all tokens as foreground or background in one pass. It thereby combines strong referring and reasoning segmentation with preserved multimodal ability and efficient inference. However, binary masks cannot retain multiple semantic or instance identities without repeated target-specific predictions. We therefore propose Structured All-Mask Prediction and develop STAMPlus. It generates a target list with explicit IDs and optional boxes, binds these IDs to a shared multi-class mask space, and jointly predicts all targets in one non-autoregressive pass. A single unified checkpoint retains STAMP's referring and reasoning capabilities while extending to open-vocabulary semantic, instance-aware, and remote-sensing small-target segmentation, where high-resolution mask-token scaling preserves finer spatial evidence. Across these settings, STAMPlus achieves state-of-the-art segmentation performance, preserves general multimodal instruction following, and reduces 12-category latency from 13.50s for repeated STAMP inference to 5.16s. Further analyses show that accurate target cues improve segmentation and learned spatial grounding benefits look-twice reasoning. Overall, STAMPlus resolves the trilemma beyond single-target prediction.

Panoramic modelling of single-cell transcriptomes at scale with CellNet

Comprehensively characterizing cellular diversity is critical for understanding tissue development, identifying disease-associated populations and investigating gene programmes linked to specialized functions. Advances in single-cell profiling reveal additional cell-specific transcripts and molecular associations, yet many foundation models represent only a restricted portion of this increasingly rich molecular information. Here we present CellNet, which enables panoramic modelling of single-cell transcriptomes by integrating DNA-derived gene identities and measured RNA expression in a shared image representation. Pretrained on 231 million cell profiles spanning 40 species, CellNet improves rare-population and condition-associated state recognition in evaluated cohorts while retaining competitive general cell representations. It predicts withheld coding-gene expression and selected non-coding targets in total-RNA data, and recovers lineage-specific expression patterns in spatial measurements. Prediction also extends across species, including to targets without expression-pretraining exposure. Its gene representations retrieve known non-coding modules and developmental or neural programmes, including from sparsely detected RNA queries. Together, these results establish CellNet as a scalable framework for interpreting cellular diversity through increasingly comprehensive transcriptomic measurements.

  • 8 authors
·
Oct 14

SIGMA: Sinkhorn-Guided Masked Video Modeling

Video-based pretraining offers immense potential for learning strong visual representations on an unprecedented scale. Recently, masked video modeling methods have shown promising scalability, yet fall short in capturing higher-level semantics due to reconstructing predefined low-level targets such as pixels. To tackle this, we present Sinkhorn-guided Masked Video Modelling (SIGMA), a novel video pretraining method that jointly learns the video model in addition to a target feature space using a projection network. However, this simple modification means that the regular L2 reconstruction loss will lead to trivial solutions as both networks are jointly optimized. As a solution, we distribute features of space-time tubes evenly across a limited number of learnable clusters. By posing this as an optimal transport problem, we enforce high entropy in the generated features across the batch, infusing semantic and temporal meaning into the feature space. The resulting cluster assignments are used as targets for a symmetric prediction task where the video model predicts cluster assignment of the projection network and vice versa. Experimental results on ten datasets across three benchmarks validate the effectiveness of SIGMA in learning more performant, temporally-aware, and robust video representations improving upon state-of-the-art methods. Our project website with code is available at: https://quva-lab.github.io/SIGMA.

  • 6 authors
·
Jul 22, 2024 2

Cross-View Urban Traffic Dataset: Drone-Supervised Ground Truth for Monocular Bird's-Eye View Localization

We introduce a dataset and benchmark for cross-view urban traffic perception built from synchronized ego-centric bicycle videos and aerial drone videos recorded at real urban intersections. The benchmark targets two linked tasks: cross-view identity matching between street-view and drone-view object tracks, and ego-to-bird's-eye-view prediction using aerial supervision. In contrast to prior urban driving and V2X datasets, our benchmark provides identity-level alignment across radically different viewpoints together with standardized evaluation, annotation tooling, and baseline implementations. This setting is motivated by intersection-centric traffic analysis, where identity preservation, local interactions, and global spatial structure must be reasoned about jointly across views. We evaluate methods at both the track and frame levels, including cross-view ID precision/recall/IDF1, near--far breakdowns, temporal stability, and consistency metrics. We also provide baseline results for wedge-based cross-view matching and for three BEV prediction baselines: inverse perspective mapping, a MonoLayout-style learned baseline, and a regression baseline. The results show that the benchmark is feasible but challenging: cross-view matching achieves strong recall yet remains limited by over-assignment and temporal inconsistency, while ego-to-BEV prediction benefits from aerial supervision but remains far from saturated under lightweight monocular sensing. We hope that this benchmark will support future research on cross-view perception, urban scene alignment, and ego-to-global traffic understanding.

  • 4 authors
·
Jun 4

AffordanceWAM: Affordance-Aware Joint World-Action Modeling for Robot Manipulation

Generalizable robot manipulation requires predicting how a scene will evolve, identifying where interactions are feasible, and determining how to act. Action-labeled robot videos directly supervise control but are costly and limited in diversity, whereas egocentric human videos capture diverse interactions but lack robot actions and differ in embodiment and appearance. We introduce AffordanceWAM, an affordance-aware generative World Action Model that represents object-centric spatiotemporal affordance through Scalar Affordance and Affordance Heatmap, within the generated future World. This representation grounds visual prediction in task-relevantant objects and interaction regions for action generation, and provides shared interaction targets across human and robot videos. Built on a pretrained video diffusion Transformer, AffordanceWAM uses separately parameterized World and Action Experts, coupled through Masked Joint Self-Attention, to jointly predict future RGB observations, Scalar Affordance fields, Affordance Heatmaps, and continuous robot actions under a unified flow-matching objective. Human videos supervise all three future-World streams, whereas robot trajectories additionally provide action supervision, enabling transfer without human action labels or retargeting. Experiments on RoboCasa, CALVIN ABCrightarrowD, and real-world manipulation demonstrate consistent gains over RGB-only and robot-data-only baselines. Under fixed robot supervision, RoboCasa performance improves monotonically as affordance-annotated human video scales. These results support affordance as an effective interface for both vision-language-action learning and human-to-robot transfer.

SemBridge: Semantic Token Anchoring for Continuous-Latent Autoregressive Speech Generation

Continuous-latent autoregressive speech generation has emerged as a promising alternative to discrete-token modeling by avoiding quantization loss and preserving richer acoustic information. However, continuous acoustic targets do not ex- pose linguistic structure as explicit token-level prediction tar- gets. Consequently, the autoregressive language model (LM) must acquire linguistic structure indirectly through acous- tic prediction, which can compromise the content fidelity of generated speech. We propose SemBridge, a training-only semantic-token anchoring framework for continuous-latent autoregressive speech generation. SemBridge uses discrete se- mantic tokens to directly supervise autoregressive LM states and employs a Semantic-Aligned Acoustic VAE to organize the continuous target space under the same semantic refer- ence. The semantic supervision is used only during train- ing, while inference remains entirely continuous. We evalu- ate SemBridge on zero-shot text-to-speech (TTS) and score- conditioned singing voice synthesis (SVS). Across multi- ple benchmarks, SemBridge improves content accuracy, as measured by word and character error rates (WER/CER), while maintaining competitive speaker similarity and percep- tual quality. Experimental results demonstrate that explicit semantic-token supervision for autoregressive state learning is an effective and general direction for continuous speech generation. Speech samples are available.1 The model code and checkpoints will be available at https://github.com/ASLP- lab/SemBridge

  • 16 authors
·
Aug 6

Improving Multi-Interest Network with Stable Learning

Modeling users' dynamic preferences from historical behaviors lies at the core of modern recommender systems. Due to the diverse nature of user interests, recent advances propose the multi-interest networks to encode historical behaviors into multiple interest vectors. In real scenarios, the corresponding items of captured interests are usually retrieved together to get exposure and collected into training data, which produces dependencies among interests. Unfortunately, multi-interest networks may incorrectly concentrate on subtle dependencies among captured interests. Misled by these dependencies, the spurious correlations between irrelevant interests and targets are captured, resulting in the instability of prediction results when training and test distributions do not match. In this paper, we introduce the widely used Hilbert-Schmidt Independence Criterion (HSIC) to measure the degree of independence among captured interests and empirically show that the continuous increase of HSIC may harm model performance. Based on this, we propose a novel multi-interest network, named DEep Stable Multi-Interest Learning (DESMIL), which tries to eliminate the influence of subtle dependencies among captured interests via learning weights for training samples and make model concentrate more on underlying true causation. We conduct extensive experiments on public recommendation datasets, a large-scale industrial dataset and the synthetic datasets which simulate the out-of-distribution data. Experimental results demonstrate that our proposed DESMIL outperforms state-of-the-art models by a significant margin. Besides, we also conduct comprehensive model analysis to reveal the reason why DESMIL works to a certain extent.

  • 7 authors
·
Jul 14, 2022

AutoSpeed: Annotation-Free Stage-Adaptive Motion Speed Learning for Robot Manipulation

Different stages of manipulation tasks exhibit varying levels of difficulty, suggesting stage-dependent motion speeds and temporal prediction horizons. However, existing IL-based visuomotor policies typically imitate the execution speed of expert demonstrations and operate with a fixed temporal prediction horizon, limiting flexibility and overall task throughput. In this paper, we introduce AutoSpeed, a model-agnostic learning framework that enables existing visuomotor policies to predict trajectories with stage-adaptive motion speeds, without requiring speed or stage annotations. We treat future trajectories at different speeds as candidate optimization targets, evaluate each candidate using a composite cost that trades off prediction error against prediction horizon, and optimize the policy toward the minimum-cost candidate. With a fixed-length action sequence, speed modulation adjusts the effective temporal prediction horizon: simple stages are executed faster with a longer prediction horizon, whereas complex stages are executed more slowly with a shorter prediction horizon. Specifically, we implement speed modulation in the frequency domain via the discrete cosine transform (DCT), which enables smooth, non-integer speed scaling and thus preserves motion continuity. Extensive evaluations show that AutoSpeed substantially reduces task execution time while also improving success rates. Under the AutoSpeed framework, the inferred motion speeds exhibit a strong correspondence with task stages.

  • 5 authors
·
Jun 30

F1: A Vision-Language-Action Model Bridging Understanding and Generation to Actions

Executing language-conditioned tasks in dynamic visual environments remains a central challenge in embodied AI. Existing Vision-Language-Action (VLA) models predominantly adopt reactive state-to-action mappings, often leading to short-sighted behaviors and poor robustness in dynamic scenes. In this paper, we introduce F1, a pretrained VLA framework which integrates the visual foresight generation into decision-making pipeline. F1 adopts a Mixture-of-Transformer architecture with dedicated modules for perception, foresight generation, and control, thereby bridging understanding, generation, and actions. At its core, F1 employs a next-scale prediction mechanism to synthesize goal-conditioned visual foresight as explicit planning targets. By forecasting plausible future visual states, F1 reformulates action generation as a foresight-guided inverse dynamics problem, enabling actions that implicitly achieve visual goals. To endow F1 with robust and generalizable capabilities, we propose a three-stage training recipe on an extensive dataset comprising over 330k trajectories across 136 diverse tasks. This training scheme enhances modular reasoning and equips the model with transferable visual foresight, which is critical for complex and dynamic environments. Extensive evaluations on real-world tasks and simulation benchmarks demonstrate F1 consistently outperforms existing approaches, achieving substantial gains in both task success rate and generalization ability.

  • 10 authors
·
Sep 8, 2025 2

Revisiting Diffusion Model Predictions Through Dimensionality

Recent advances in diffusion and flow matching models have highlighted a shift in the preferred prediction target -- moving from noise (varepsilon) and velocity (v) to direct data (x) prediction -- particularly in high-dimensional settings. However, a formal explanation of why the optimal target depends on the specific properties of the data remains elusive. In this work, we provide a theoretical framework based on a generalized prediction formulation that accommodates arbitrary output targets, of which varepsilon-, v-, and x-prediction are special cases. We derive the analytical relationship between data's geometry and the optimal prediction target, offering a rigorous justification for why x-prediction becomes superior when the ambient dimension significantly exceeds the data's intrinsic dimension. Furthermore, while our theory identifies dimensionality as the governing factor for the optimal prediction target, the intrinsic dimension of manifold-bound data is typically intractable to estimate in practice. To bridge this gap, we propose k-Diff, a framework that employs a data-driven approach to learn the optimal prediction parameter k directly from data, bypassing the need for explicit dimension estimation. Extensive experiments in both latent-space and pixel-space image generation demonstrate that k-Diff consistently outperforms fixed-target baselines across varying architectures and data scales, providing a principled and automated approach to enhancing generative performance.

  • 2 authors
·
Jan 29 2

Toward Part-Aware Choral Transcription with singing voice assignment

Single-instrument automatic music transcription (AMT) has advanced substantially, yet choral applications require soprano, alto, tenor, and bass (SATB) to be transcribed as separate parts. Recent note-level choral AMT instead produces a single merged note track, limiting rehearsal, education, and score reconstruction. To address this limitation, we introduce Part-aware Choral Transcription (PawCT), to our knowledge the first end-to-end neural framework that identifies active SATB parts from choral audio and transcribes each into a separate note-level track. PawCT combines part-specific onset, offset, and frame prediction with part-presence estimation, union-level supervision, and structured training targets using a range prior (RP) based on SATB pitch ranges and its ordered-continuity (OC) extension, which adds within-part melodic continuity and cross-part pitch ordering. On YouChorale, PawCT-RP-OC achieves a macro part-aware note F1 of 0.225 at a 50-ms onset tolerance, outperforming an adapted choral baseline (0.165) by 36.4% relative and a two-stage post-hoc assignment pipeline (0.175). Its part-agnostic variant, PagCT, achieves a 50-ms onset F1 of 0.382, compared with 0.237 for the previous state-of-the-art choral AMT model. Cross-dataset evaluations on CSD and Cantoria further assess performance under dataset shift. These results demonstrate the benefit of jointly modeling note transcription and vocal-part assignment. Code and demos are available at https://hanyu-meng.github.io/Paw_Choral_AMT_Demo/.

unswnkg UNSW
·
Oct 6 2

GeoThinker-$F$: Endogenous Predictive World Representations for Fast Spatial Intelligence

Existing geometry-aware Multimodal Large Language Models (MLLMs) increasingly rely on external 3D encoders to provide structural priors, but executing these additional encoder paths at inference introduces substantial latency and computational overhead. We propose GeoThinker-F, an efficient framework that internalizes spatiotemporal perception by transforming causal MLLM hidden states into predictive latent world representations. Our key insight is that intermediate semantic representations contain sufficient information to predict useful representations of current geometry and future semantics, without requiring an exact reproduction of features from a dedicated 3D encoder. To realize this idea, GeoThinker-F adopts a decoupled two-stage training strategy. In the first stage, the MLLM backbone is frozen while lightweight Latent Frame Prediction (LFP) heads learn from an offline 3D geometry expert and next-frame semantic targets. In the second stage, the external expert is removed, and the model is jointly optimized to generate and selectively integrate its self-predicted priors through a specialized Spatial-Grounded Temporal (SGT) Fusion module. Extensive evaluations show that GeoThinker-F eliminates runtime dependence on external 3D geometry encoders while maintaining competitive performance across diverse spatial intelligence benchmarks. It achieves up to a 3.6times inference speedup, reducing latency from 1.45,s to 0.40,s while retaining strong spatial reasoning performance.

  • 13 authors
·
Oct 13

Attacca: Goal-Directed Control under State Continuity for Long-Horizon Embodied Agents

A central capability of embodied agents is to accomplish complex objectives through sequences of interdependent tasks. Yet existing visual goal-conditioned policies underlying these agents are typically evaluated on isolated interactions where the target is already visible, and thus do not capture the conditions that arise during continuous long-horizon task execution. In such settings, each task begins from the state left by the previous one: the agent may end at a different position and orientation, the world may have been modified, and the next interaction target may lie outside the current field of view. As a result, agents relying on such policies may struggle to proceed to the next task when they cannot ground their target in the current observation. To address this challenge, we propose Attacca, a new approach that trains visual goal-conditioned policies on complete search-to-interact trajectories using goal images decoupled from the execution environment. Attacca uses context-decoupled goal sampling to pair each demonstration with a class-compatible masked goal image from another world, removing direct scene and pose correspondence. It learns dense current-view grounding through a target-mask prediction head, providing auxiliary supervision beyond action imitation. We further introduce behavioral-phase conditioning that teaches the policy to distinguish Search, Approach, and Interact stages and adapt its control as execution progresses. We evaluate Attacca on multiple short- and long-horizon embodied tasks in Minecraft. Our method achieves 39.0-47.5% clean success, improving over the strongest baseline by 1.7-2.4x. On long-horizon tasks, it attains 54%, 30%, and 28% completion, yielding up to a 7x improvement.

ECGNet: A generative adversarial network (GAN) approach to the synthesis of 12-lead ECG signals from single lead inputs

Electrocardiography (ECG) signal generation has been heavily explored using generative adversarial networks (GAN) because the implementation of 12-lead ECGs is not always feasible. The GAN models have achieved remarkable results in reproducing ECG signals but are only designed for multiple lead inputs and the features the GAN model preserves have not been identified-limiting the generated signals use in cardiovascular disease (CVD)-predictive models. This paper presents ECGNet which is a procedure that generates a complete set of 12-lead ECG signals from any single lead input using a GAN framework with a bidirectional long short-term memory (LSTM) generator and a convolutional neural network (CNN) discriminator. Cross and auto-correlation analysis performed on the generated signals identifies features conserved during the signal generation-i.e., features that can characterize the unique-nature of each signal and thus likely indicators of CVD. Finally, by using ECG signals annotated with the CVD-indicative features detailed by the correlation analysis as inputs for a CVD-onset-predictive CNN model, we overcome challenges preventing the prediction of multiple-CVD targets. Our models are experimented on 15s 12-lead ECG dataset recorded using MyoVista's wavECG. Functional outcome data for each patient is recorded and used in the CVD-predictive model. Our best GAN model achieves state-of-the-art accuracy with Frechet Distance (FD) scores of 4.73, 4.89, 5.18, 4.77, 4.71, and 5.55 on the V1-V6 pre-cordial leads respectively and shows strength in preserving the P-Q segments and R-peaks in the generated signals. To the best of our knowledge, ECGNet is the first to predict all of the remaining eleven leads from the input of any single lead.

  • 3 authors
·
Sep 23, 2023

Simulation-to-real transfer learning for infrared spectroscopic chemical sensing and analysis from molecules to complex samples

Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-intensive, relies on prior knowledge and reference spectra, and is difficult to scale, whereas most machine-learning methods are tailored to individual tasks or datasets, require large labeled training sets, and transfer poorly across analytical objectives and experimental datasets. Here we introduce UltraIR, a foundation model for IR spectroscopy with more than 100 million parameters that enables simulation-to-real transfer learning for chemical sensing and analysis from molecules to complex samples. UltraIR is pretrained on approximately 60 million simulated IR spectra using spectral reconstruction, molecular fingerprint similarity alignment, and functional-group prediction, then adapted to downstream objectives with task-specific labels or targets. Across functional-group prediction, molecular structure elucidation, physicochemical property prediction, mixture-component identification and quantification, bacterial classification, medicinal-herb geographic origin traceability and constituent quantification, microplastics classification, and soil property prediction, UltraIR outperforms conventional machine-learning and task-specific deep-learning baselines. It performs strongly with limited labeled experimental spectra and in zero-shot inference for the same analytical task across Fourier-transform infrared spectrometers and laboratories, providing a route to adaptable, data-efficient chemical sensing from complex real-world samples.

  • 11 authors
·
Aug 13