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Add to EdgeMeta-LegNet: A Transferable and Interpretable Framework for Surface Adsorption Prediction via Self-Defined Adsorption-Environment Learning
May 03, 2026
A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing approaches generally rely on enumerating candidate adsorption sites followed by iterative refinement through density functional theory calculations or machine-learning-based relaxations. However, such workflows remain computationally expensive and are difficult to scale to complex surfaces or multi-adsorbate systems. Here, we introduce Meta-LegNet, a graph learning framework that combines SE(3)-equivariant atom-level message passing with voxel-based multiscale aggregation and cross-domain meta-learning to learn transferable representations of local adsorption environments across diverse catalyst--adsorbate systems. Rather than following a conventional regression-only paradigm, Meta-LegNet encodes local chemical environments using invariant radial features and equivariant directional information, and further incorporates broader structural context through coordinate-frame voxel pooling, assignment-based upsampling, and gated feature fusion. The resulting local-global decomposition produces atom-resolved attribution maps, which are processed to identify adsorption-relevant local environments in an interpretable manner. Based on the learned representations, we further construct an adsorption-environment database and develop a template-matching strategy to propose likely adsorption sites on previously unexplored surfaces without exhaustive site enumeration. Overall, our results suggest that learning transferable adsorption environments provides an accurate, interpretable, and practical route for accelerating catalyst screening.
PepSpecBench: A Unified Evaluation Benchmark for Peptide Tandem Mass Spectrometry Prediction
May 03, 2026Tandem mass spectrometry provides a high-throughput framework for identifying and quantifying proteins in complex biological samples. In computational proteomics, predicting peptide MS/MS spectra is a critical task, enabling downstream applications such as large-scale peptide identification and quantification. While deep learning architectures have substantially improved prediction accuracy, three evaluation challenges obscure the true progress of the field. First, inconsistent data preprocessing and incompatible model output spaces hinder fair model comparison. Second, flawed data splitting strategies can permit hidden sequence leakage and inflate reported performance. Third, existing evaluations typically lack comprehensive cross-species benchmarking and systematic assessment of model robustness to influential experimental conditions. To address these challenges, we propose PepSpecBench, a unified benchmark for peptide MS/MS spectrum prediction. PepSpecBench standardizes data preprocessing across complementary public datasets, enforces a strict backbone-disjoint splitting strategy to eliminate sequence leakage, and evaluates diverse architectures within a shared fragment-ion representation space. It further introduces a comprehensive multi-species evaluation suite and physically grounded metadata perturbation probes to assess model robustness and instrument awareness. We uncover previously unrecognized performance discrepancies and robustness limitations across six representative models, providing actionable insights for future model design, evaluation and practical deployment.
Improving Vision-language Models with Perception-centric Process Reward Models
Apr 27, 2026Recent advancements in reinforcement learning with verifiable rewards (RLVR) have significantly improved the complex reasoning ability of vision-language models (VLMs). However, its outcome-level supervision is too coarse to diagnose and correct errors within the reasoning chain. To this end, we propose Perceval, a process reward model (PRM) that enables token-level error grounding, which can extract image-related claims from the response and compare them one by one with the visual evidence in the image, ultimately returning claims that contain perceptual errors. Perceval is trained with perception-intensive supervised training data. We then integrate Perceval into the RL training process to train the policy models. Specifically, compared to traditional GRPO, which applies sequence-level advantages, we apply token-level advantages by targeting penalties on hallucinated spans identified by Perceval, thus enabling fine-grained supervision signals. In addition to augmenting the training process, Perceval can also assist VLMs during the inference stage. Using Perceval, we can truncate the erroneous portions of the model's response, and then either have the model regenerate the response directly or induce the model to reflect on its previous output. This process can be repeated multiple times to achieve test-time scaling. Experiments show significant improvements on benchmarks from various domains across multiple reasoning VLMs trained with RL, highlighting the promise of perception-centric supervision as a general-purpose strategy. For test-time scaling, it also demonstrates consistent performance gains over other strategies, such as major voting. Our code and data will be publicly released at https://github.com/RUCAIBox/Perceval.
VibeFlow: Versatile Video Chroma-Lux Editing through Self-Supervised Learning
Apr 15, 2026Video chroma-lux editing, which aims to modify illumination and color while preserving structural and temporal fidelity, remains a significant challenge. Existing methods typically rely on expensive supervised training with synthetic paired data. This paper proposes VibeFlow, a novel self-supervised framework that unleashes the intrinsic physical understanding of pre-trained video generation models. Instead of learning color and light transitions from scratch, we introduce a disentangled data perturbation pipeline that enforces the model to adaptively recombine structure from source videos and color-illumination cues from reference images, enabling robust disentanglement in a self-supervised manner. Furthermore, to rectify discretization errors inherent in flow-based models, we introduce Residual Velocity Fields alongside a Structural Distortion Consistency Regularization, ensuring rigorous structural preservation and temporal coherence. Our framework eliminates the need for costly training resources and generalizes in a zero-shot manner to diverse applications, including video relighting, recoloring, low-light enhancement, day-night translation, and object-specific color editing. Extensive experiments demonstrate that VibeFlow achieves impressive visual quality with significantly reduced computational overhead. Our project is publicly available at https://lyf1212.github.io/VibeFlow-webpage.
Characterizing Lidar Range-Measurement Ambiguity due to Multiple Returns
Apr 10, 2026Reliable position and attitude sensing is critical for highly automated vehicles that operate on conventional roadways. Lidar sensors are increasingly incorporated into pose-estimation systems. Despite its great utility, lidar is a complex sensor, and its performance in roadway environments is not yet well understood. For instance, it is often assumed in lidar-localization algorithms that a lidar will always identify a unique surface along a given raypath. However, this assumption is not always true, as ample prior evidence exists to suggest that lidar units may generate measurements probabilistically when more than one scattering surface appears within the lidar's conical beam. In this paper, we analyze lidar datasets to characterize cases with probabilistic returns along particular raypaths. Our contribution is to present representative cumulative distribution functions (CDFs) for raypaths observed by two different mechanically rotating lidar units with stationary bases. In subsequent discussion, we outline a qualitative methodology to assess the effect of probabilistic multi-return cases on lidar-based localization.
Doctor-RAG: Failure-Aware Repair for Agentic Retrieval-Augmented Generation
Apr 01, 2026Agentic Retrieval-Augmented Generation (Agentic RAG) has become a widely adopted paradigm for multi-hop question answering and complex knowledge reasoning, where retrieval and reasoning are interleaved at inference time. As reasoning trajectories grow longer, failures become increasingly common. Existing approaches typically address such failures by either stopping at diagnostic analysis or rerunning the entire retrieval-reasoning pipeline, which leads to substantial computational overhead and redundant reasoning. In this paper, we propose Doctor-RAG (DR-RAG), a unified diagnose-and-repair framework that corrects failures in Agentic RAG through explicit error localization and prefix reuse, enabling minimal-cost intervention. DR-RAG decomposes failure handling into two consecutive stages: (i) trajectory-level failure diagnosis and localization, which attributes errors to a coverage-gated taxonomy and identifies the earliest failure point in the reasoning trajectory; and (ii) tool-conditioned local repair, which intervenes only at the diagnosed failure point while maximally reusing validated reasoning prefixes and retrieved evidence. By explicitly separating error attribution from correction, DR-RAG enables precise error localization, thereby avoiding expensive full-pipeline reruns and enabling targeted, efficient repair. We evaluate DR-RAG across three multi-hop question answering benchmarks, multiple agentic RAG baselines, and different backbone models. Experimental results demonstrate that DR-RAG substantially improves answer accuracy while significantly reducing reasoning token consumption compared to rerun-based repair strategies.
A Wireless World Model for AI-Native 6G Networks
Mar 26, 2026Integrating AI into the physical layer is a cornerstone of 6G networks. However, current data-driven approaches struggle to generalize across dynamic environments because they lack an intrinsic understanding of electromagnetic wave propagation. We introduce the Wireless World Model (WWM), a multi-modal foundation framework predicting the spatiotemporal evolution of wireless channels by internalizing the causal relationship between 3D geometry and signal dynamics. Pre-trained on a massive ray-traced multi-modal dataset, WWM overcomes the data authenticity gap, further validated under real-world measurement data. Using a joint-embedding predictive architecture with a multi-modal mixture-of-experts Transformer, WWM fuses channel state information, 3D point clouds, and user trajectories into a unified representation. Across the five key downstream tasks supported by WWM, it achieves remarkable performance in seen environments, unseen generalization scenarios, and real-world measurements, consistently outperforming SOTA uni-modal foundation models and task-specific models. This paves the way for physics-aware 6G intelligence that adapts to the physical world.
GigaWorld-Policy: An Efficient Action-Centered World--Action Model
Mar 18, 2026World-Action Models (WAM) initialized from pre-trained video generation backbones have demonstrated remarkable potential for robot policy learning. However, existing approaches face two critical bottlenecks that hinder performance and deployment. First, jointly reasoning over future visual dynamics and corresponding actions incurs substantial inference overhead. Second, joint modeling often entangles visual and motion representations, making motion prediction accuracy heavily dependent on the quality of future video forecasts. To address these issues, we introduce GigaWorld-Policy, an action-centered WAM that learns 2D pixel-action dynamics while enabling efficient action decoding, with optional video generation. Specifically, we formulate policy training into two coupled components: the model predicts future action sequences conditioned on the current observation, and simultaneously generates future videos conditioned on the predicted actions and the same observation. The policy is supervised by both action prediction and video generation, providing richer learning signals and encouraging physically plausible actions through visual-dynamics constraints. With a causal design that prevents future-video tokens from influencing action tokens, explicit future-video generation is optional at inference time, allowing faster action prediction during deployment. To support this paradigm, we curate a diverse, large-scale robot dataset to pre-train an action-centered video generation model, which is then adapted as the backbone for robot policy learning. Experimental results on real-world robotic platforms show that GigaWorld-Policy runs 9x faster than the leading WAM baseline, Motus, while improving task success rates by 7%. Moreover, compared with pi-0.5, GigaWorld-Policy improves performance by 95% on RoboTwin 2.0.
From Natural Language to Executable Option Strategies via Large Language Models
Mar 17, 2026Large Language Models (LLMs) excel at general code generation, yet translating natural-language trading intents into correct option strategies remains challenging. Real-world option design requires reasoning over massive, multi-dimensional option chain data with strict constraints, which often overwhelms direct generation methods. We introduce the Option Query Language (OQL), a domain-specific intermediate representation that abstracts option markets into high-level primitives under grammatical rules, enabling LLMs to function as reliable semantic parsers rather than free-form programmers. OQL queries are then validated and executed deterministically by an engine to instantiate executable strategies. We also present a new dataset for this task and demonstrate that our neuro-symbolic pipeline significantly improves execution accuracy and logical consistency over direct baselines.
ViT-AdaLA: Adapting Vision Transformers with Linear Attention
Mar 17, 2026Vision Transformers (ViTs) based vision foundation models (VFMs) have achieved remarkable performance across diverse vision tasks, but suffer from quadratic complexity that limits scalability to long sequences. Existing linear attention approaches for ViTs are typically trained from scratch, requiring substantial computational resources, while linearization-based methods developed for large language model decoders do not transfer well to ViTs. To address these challenges, we propose ViT-AdaLA, a novel framework for effectively adapting and transferring prior knowledge from VFMs to linear attention ViTs. ViT-AdaLA consists of three stages: attention alignment, feature alignment, and supervised fine-tuning. In the attention alignment stage, we align vanilla linear attention with the original softmax-based attention in each block to approximate the behavior of softmax attention. However, residual approximation errors inevitably accumulate across layers. We mitigate this by fine-tuning the linearized ViT to align its final-layer features with a frozen softmax VFM teacher. Finally, the adapted prior knowledge is transferred to downstream tasks through supervised fine-tuning. Extensive experiments on classification and segmentation tasks demonstrate the effectiveness and generality of ViT-AdaLA over various state-of-the-art linear attention counterpart.