论文检索

Minghui Jia, Qichao Zhang, Ali Luo, Linjing Li, Shuo Ye, Hailing Lu, Wen Hou, Dongbin Zhao

Due to the limited generalization and interpretability of deep learning classifiers, the final vetting of rare celestial object candidates still relies on manually intensive expert visual inspection, which has become a primary bottleneck as modern spectroscopic surveys continue to scale.To bridge this gap, we propose Spec-o3, a tool-augmented vision-language agent that performs astronomer-aligned spectral inspection via interleaved multimodal chain-of-thought reasoning.Spec-o3 is trained with a two-stage post-training recipe: cold-start supervised fine-tuning on expert inspection trajectories followed by outcome-based reinforcement learning on rare-type verification tasks.Evaluated on five rare-object identification tasks from LAMOST, Spec-o3 establishes a new State-of-the-Art, boosting the macro-F1 score from 28.3 to 76.5 with a 7B parameter base model and outperforming both proprietary VLMs and specialized deep models. Beyond accuracy, Spec-o3 processes spectra at \sim0.2 s per sample on an 8\timesH100 server, a \sim50\times throughput gain over expert manual inspection. The agent also demonstrates strong generalization to unseen inspection tasks across survey shifts (from LAMOST to SDSS/DESI). Expert evaluations further confirm that its reasoning traces are coherent and physically consistent, supporting transparent and trustworthy decision-making.Code, data, and models are available at Project HomePage.

Zhihao Zhan, Yuhao Chen, Jiaying Zhou, Qinhan Lyu, Hao Liu, Keze Wang, Liang Lin, Guangrun Wang

Vision-Language-Action (VLA) models have demonstrated impressive capabilities in generalized robotic control; however, they remain notoriously brittle to linguistic perturbations. We identify a critical "modality collapse” phenomenon where strong visual priors overwhelm sparse linguistic signals, causing agents to overfit to specific instruction phrasings while ignoring the underlying semantic intent. To address this, we propose Residual Semantic Steering (RSS), a probabilistic framework that disentangles physical affordance from semantic execution. RSS introduces two theoretical innovations: (1) Monte Carlo Syntactic Integration, which approximates the true semantic posterior via dense, LLM-driven distributional expansion, and (2) Residual Affordance Steering, a dual-stream decoding mechanism that explicitly isolates the causal influence of language by subtracting the visual affordance prior. Theoretical analysis suggests that RSS effectively maximizes the mutual information between action and intent while suppressing visual distractors. Empirical results across diverse manipulation benchmarks demonstrate that RSS achieves state-of-the-art robustness, maintaining performance even under adversarial linguistic perturbations.

Jingsheng Zheng, Jintian Zhang, Yujie Luo, Yuren Mao, Yunjun Gao, Lun Du, Huajun Chen, Ningyu Zhang

Autonomous machine learning agents have revolutionized scientific discovery, yet they remain constrained by a Generate-Execute-Feedback paradigm. Previous approaches suffers from a severe Execution Bottleneck, as hypothesis evaluation relies strictly on expensive physical execution. To bypass these physical constraints, we internalize execution priors to substitute costly runtime checks with instantaneous predictive reasoning, drawing inspiration from World Models. In this work, we formalize the task of Data-centric Solution Preference and construct a comprehensive corpus of 18,438 pairwise comparisons. We demonstrate that LLMs exhibit significant predictive capabilities when primed with a Verified Data Analysis Report, achieving 61.5% accuracy and robust confidence calibration. Finally, we instantiate this framework in ForeAgent, an agent that employs a Predict-then-Verify loop, achieving a 6x acceleration in convergence while surpassing execution-based baselines by +6%.

Joonhyung Park, Jaeyun Song, Sihwan Park, Eunho Yang

Recent proprietary video generation models have demonstrated remarkable proficiency in synthesizing highly realistic videos from textual instructions. Most open-source text-to-video models, however, still struggle to accurately simulate real-world physics and dynamic entity interactions. Existing approaches rely on scaling laws and large-scale, high-quality video datasets to implicitly learn physical dynamics, yet this paradigm is constrained by prohibitive costs and the burdensome demands of data curation. Motivated by this, we propose a novel framework that integrates graph-structured temporal knowledge into video latent diffusion models to enhance compositional generation and interaction fidelity. Our framework constructs video scene graphs specifically designed to capture entity relationships, temporal dynamics, and global scene context. These graph-structured representations guide the generation process through cross-attention mechanisms. Additionally, we introduce Graph-Aligned Denoising Loss (GADL), a training objective that ensures adherence to conditioned graphs by incorporating node modification tasks within the denoising process, leveraging synchronized edited video-graph pairs. Comprehensive evaluations demonstrate that incorporating graph-structured knowledge significantly enhances compositionality and the accurate portrayal of real-world interactions in generated videos.

Lingfeng Zhang, Xiaoshuai Hao, Yingbo Tang, Haoxiang Fu, Xinyu Zheng, Pengwei Wang, Zhongyuan Wang, Wenbo Ding, Shanghang Zhang

Embodied navigation is a fundamental capability of embodied intelligence, enabling robots to move and interact within physical environments. However, existing navigation tasks primarily focus on predefined object navigation or instruction following, which significantly differs from human needs in real-world scenarios involving complex, open-ended scenes. To bridge this gap, we introduce a challenging long-horizon navigation task that requires understanding high-level human instructions and performing spatial-aware object navigation in real-world environments. Existing embodied navigation methods struggle with such tasks due to their limitations in comprehending high-level human instructions and localizing objects with an open vocabulary. In this paper, we propose NavA^3, a hierarchical framework divided into two stages: global and local policies. In the global policy, we leverage the reasoning capabilities of Reasoning-VLM to parse high-level human instructions and integrate them with global 3D scene views. This allows us to reason and navigate to regions most likely to contain the goal object. In the local policy, we have collected a dataset of 1.0 million samples of spatial-aware object affordances to train the NaviAfford model (PointingVLM), which provides robust open-vocabulary object localization and spatial awareness for precise goal identification and navigation in complex environments. Extensive experiments demonstrate that NavA^3 achieves SOTA results in navigation performance and can successfully complete long-horizon navigation tasks across different robot embodiments in real-world settings, paving the way for universal embodied navigation. The dataset and code will be made available.

Applications · Chemistry, Physics, and Earth Sciences

Zhonghao Li, Chaoyu Liu, Qian Zhang

Partial differential equations (PDEs) are fundamental for modeling complex natural and physical phenomena. In many real-world applications, however, observational data are \textbf{extremely sparse}, which severely limits the applicability of both classical numerical solvers and existing neural approaches. While neural methods have shown promising results under moderately sparse observations, their inference efficiency at high resolutions is limited, and their accuracy degrades substantially in the extremely sparse regime. In this work, we propose the \textbf{Di-BiLPS}, a unified neural framework that effectively handle \textbf{both forward and inverse} PDE problems under extremely sparse observations. Di-BiLPS combines a variational autoencoder to compress high-dimensional inputs into a compact latent space, a latent diffusion module to model uncertainty, and contrastive learning to align representations. Operating entirely in this latent space, the framework achieves efficient inference while retaining flexible input–output mapping. In addition, we introduce a \textbf{PDE-informed denoising algorithm} based on a variance-preserving diffusion process, which further improves inference efficiency. Extensive experiments on multiple PDE benchmarks demonstrate that Di-BiLPS consistently achieves \textbf{SOTA performance under extremely sparse inputs (as low as 3\%)}, while substantially reducing computational cost. Moreover, Di-BiLPS enables \textbf{zero-shot super-resolution}, as it allows predictions over continuous spatial–temporal domains.

Applications · Chemistry, Physics, and Earth Sciences

Philipp Höllmer, Stefano Martiniani

Continuous-time generative models for crystalline materials enable inverse materials design by learning to predict stable crystal structures, but incorporating explicit target properties into the generative process remains challenging. Policy-gradient reinforcement learning (RL) provides a principled mechanism for aligning generative models with downstream objectives but typically requires access to the score, which has prevented its application to flow-based models that learn only velocity fields. We introduce Open Materials Generation with Inference-time Reinforcement Learning (OMatG-IRL), a policy-gradient RL framework that operates directly on the learned velocity fields and eliminates the need for the explicit computation of the score. OMatG-IRL leverages stochastic perturbations of the underlying generation dynamics preserving the baseline performance of the pretrained generative model while enabling exploration and policy-gradient estimation at inference time. Using OMatG-IRL, we present the first application of RL to crystal structure prediction (CSP). Our method enables effective reinforcement of an energy-based objective while preserving diversity through composition conditioning, and it achieves performance competitive with score-based RL approaches. Finally, we show that OMatG-IRL can learn time-dependent velocity-annealing schedules, enabling accurate CSP with order-of-magnitude improvements in sampling efficiency and, correspondingly, reduction in generation time.

Applications · Chemistry, Physics, and Earth Sciences

Zhang Yiyuan, Cailong Hua, Vinitendra Singh, Joseph Muretta, James Ervasti, Murti Salapaka

Many fundamental biological processes are governed by mechanical forces, with proteins acting as the key molecular mediators. Elucidating how protein unfolding responds to force is critical for understanding the mechano-pathologies, such as cardiomyopathy and muscular dystrophy. While the unfolding trajectories measured by Single-Molecule Force Spectroscopy (SMFS) map the instantaneous force response against molecular extension, its broader application is limited by time-consuming data collection and high operational costs. Here, we present the first scalable generative diffusion framework for full unfolding trajectory prediction, which integrates protein encoders for multi-scale conditioning. Beyond establishing the field's first systematic benchmark using existing models, we propose GenUnfold, a novel physics-guided diffusion model that combines global coevolutionary context with a local mechanical representation of the protein. The representation is derived from a novel physics-biased attention mechanism, which steers the generative diffusion process by modeling dynamic residue dependencies as a function of both structural topology and interaction stiffness. The benchmark for this task is built upon the biomolecule stretching database and several representative baseline models. Empirical results demonstrate that GenUnfold achieves state-of-the-art performance, reducing distributional error (FID) by 30\% and 54\% compared to pretrained Evolutionary Scale Model (ESM)-2 and standard transformer, respectively. Beyond statistical curve similarity, GenUnfold demonstrates superior physical consistency; in downstream mechanical property prediction, it reduces prediction errors for unfolding force and energy distributions by 6\% and 36\% over the ESM-2 baseline. These results indicate that while existing generative AI approaches can alleviate the need for predicting representative force curves, GenUnfold further improves performance by leveraging the synergy between protein structure and evolutionary information. By enabling proteome-wide screening to identify mechanical candidates before costly physical validation, our approach is promising to accelerate the discovery of force-targeted therapeutics.

Applications · Chemistry, Physics, and Earth Sciences

Montgomery Bohde, Hongxuan Liu, Mrunali Manjrekar, Magdalena Lederbauer, Shuiwang Ji, Runzhong Wang, Connor Coley

Tandem mass spectrometry is prominent in scientific discovery workflows for identifying unknown small molecules, yet high-throughput structural elucidation remains challenging. While recent autoregressive and graph diffusion models have shown promise in *de novo* elucidation, performance remains limited by poor scalability during both training and inference time. In this work, we present FRIGID, a framework with a novel diffusion language model that generates molecular structures conditioned on mass spectra via intermediate fingerprint representations and determined chemical formulae, training at the scale of hundreds of millions of unlabeled structures. We then demonstrate how forward fragmentation models enable inference-time scaling by identifying spectrum-inconsistent fragments and refining them through targeted remasking and denoising. While FRIGID already achieves strong performance with its diffusion base, inference-time scaling significantly improves its accuracy, surpassing 15% Top-1 accuracy on the challenging MassSpecGym benchmark and more than doubling the Top-1 accuracy of the leading methods on NPLIB1. Further empirical analyses show that FRIGID exhibits log-linear performance scaling with increasing inference-time compute, opening a promising new direction for continued improvements in *de novo* structural elucidation.

General Machine Learning · Transfer, Multitask and Meta-learning

Chengfeng Wu, Jingge Wang, Yanru Wu, Tao Zou

Multi-task learning (MTL) aims to construct a joint model for multiple tasks by sharing a common representation across domains. To achieve this goal, existing optimization-centric methods either balance task gradients or modify the shared architecture. However, as these approaches remain agnostic to the content of the shared representation, they fail to disentangle task-relevant structure from spurious context, leading to negative transfer and poor generalization. To overcome this limitation, we propose Causal Orthogonal Representations for Multi-Task Learning (CORE-MTL) , a representation-centric framework that structurally disentangles the shared representation into semantic and residual streams, concentrating task-relevant structure in the semantic stream while relegating nuisance variation to the residual stream. We instantiate this framework in the visual domain by leveraging physical priors for structured scenes and statistical constraints for attributes. Theoretically, our method enjoys a tighter out-of-distribution generalization bound than optimization-centric methods and reduces task gradient interference without explicit gradient projection or reweighting. Empirically, CORE-MTL consistently outperforms existing methods on visual multi-task benchmarks in both in-distribution and out-of-distribution settings.

Applications · Chemistry, Physics, and Earth Sciences

Muhammad Umer Sheikh, Hassan Abid, Khawar shehzad, Ufaq Khan, Muhammad Haris Khan

Climate change research increasingly requires AI systems that reason across text, dynamic visual content, and scientific figures, yet existing climate QA benchmarks are small, mostly textual, and cover a narrow range of models. We introduce MMClima, a large-scale multimodal climate question answering framework with over 104k expert-validated question–answer pairs spanning articles, video transcriptions, and figures across five core climate science domains. MMClima is constructed via automated claim extraction and QA synthesis with human-in-the-loop validation to ensure both scale and reliability. Using MMClima, we benchmark state-of-the-art multimodal language models on tasks requiring factual recall, visual interpretation, and cross-modal synthesis. We additionally fine-tune on the textual split to produce mmclima-70b-txt, a domain-adapted baseline that outperforms strong open- and closed-source models on textual QA. We release the dataset, evaluation pipeline, fine-tuned model weights, and data creation framework to support standardized multimodal evaluation for climate science.

Applications · Chemistry, Physics, and Earth Sciences

Nicholas Gao, Till Grutschus, Frank Noe, Stephan Günnemann

Neural-network wave functions in Variational Monte Carlo (VMC) have achieved great success in accurately representing both ground and excited states. However, achieving sufficient numerical accuracy of state overlaps requires growing the number of Monte Carlo samples, and consequently computational cost, with the number of states. We present a nearly constant sample size approach named Multi-State Importance Sampling (MSIS), which leverages all states' samples to estimate any pairwise overlap. To efficiently evaluate all states for all samples, we introduce Excited Pfaffians. Inspired by Hartree-Fock, this architecture represents many states within a single neural network. Excited Pfaffians also serve as generalized wave functions, allowing a single model to represent multi-state potential energy surfaces. On the carbon dimer, we match the $\mathcal{O}(N_s^4)$-scaling natural excited states while training $>200\times$ faster and modeling 50% more states. Our favorable scaling enables us to be the first to use neural networks to find all distinct energy levels of the Beryllium atom. Finally, we demonstrate that a single wave function can represent excited states across various molecules.

Deep Learning · Everything Else

Ruihan Liu, Yu Ji, Jianbo Yu, Shifu Yan, Qingchao Jiang

Tensor-valued prediction is fundamental to geometric deep learning, yet uncertainty quantification (UQ) for such outputs remains an open challenge. While E(3)-equivariant neural networks excel at point estimates, they lack rigorous confidence measures. We introduce a general framework for E(3)-equivariant UQ, modeling the full predictive distribution where both mean and covariance preserve rotational symmetry. Our approach decomposes the covariance into irreducible representations $\mathrm{Sym}^2(\rho_c) \cong 2\times(l=0) \oplus 2\times(l=2) \oplus 1\times(l=4)$. By mapping from the flat Lie algebra $\mathfrak{sym}(6)$ to the curved SPD manifold via matrix exponentiation, we strictly ensure positive-definite covariances while maintaining exact equivariance. Furthermore, we formulate a Log-Euclidean Equivariant Scoring Objective (LE-ESO)---a robust surrogate loss based on the Multivariate Laplace distribution---providing mathematical robustness to heavy-tailed errors and guaranteed stability. Extensive validation on ModelNet40 (inertia tensors) and large-scale materials science benchmarks (dielectric tensors) demonstrates that our method achieves competitive performance and provides physically consistent, symmetry-preserving uncertainty estimates with reliable OOD detection capabilities.

Applications · Chemistry, Physics, and Earth Sciences

Dexiong Chen, Andrei Manolache, Mathias Niepert, Karsten Borgwardt

Classifying protein topology is essential for deciphering biological function, but progress is held back by the lack of large-scale benchmarks that avoid duplicates and by models that do not scale well. We introduce TEDBench, a large-scale, non-redundant benchmark for protein fold classification constructed from the Encyclopedia of Domains (TED) and Foldseek-clustered AlphaFold structures. We show that on TEDBench, current protein representation learning methods either require very large models or fail to deliver strong performance. To address this challenge, we propose Masked Invariant Autoencoders (MiAE), a self-supervised framework for protein structure representation learning. MiAE uses an extremely high masking ratio of up to 90% with an $\mathrm{SE(3)}$-invariant encoder and a lightweight decoder that reconstructs backbone coordinates from the latent representation and mask tokens. MiAE scales well and outperforms supervised counterparts and state-of-the-art baselines on TEDBench, establishing a strong recipe for protein fold classification. To test transfer beyond AlphaFold structures, we further benchmark on a curated dataset from experimental structures of CATH 4.4. We will release TEDBench and model checkpoints.

Applications · Neuroscience, Cognitive Science

Wei Wang, Fang He, Yifan Li, Wanying Qu, Yawei Li, Quanying Liu, Yanwei Fu

Existing EEG models are limited by electrode heterogeneity and rigid "channel-first" architectures that treat sensors as independent features. We propose Brain Signal Rendering (BSR), which reinterprets EEG as a physical projection of neural activity and transforms raw signals into geometry-aware Spectrum Videos. By utilizing VideoMAE for self-supervised pre-training, BSR learns robust, layout-agnostic spatiotemporal representations that preserve neural topology. We further introduce subject-level few-shot learning and cross-montage fine-tuning to rigorously evaluate generalization across subjects and electrode configurations. Experiments show that VideoMAE model integrated with the BSR framework significantly outperforms state-of-the-art spectrum based methods, providing a scalable and data-efficient foundation for generalizable EEG modeling.

Applications · Chemistry, Physics, and Earth Sciences

Yuejiang Yu, Langwen Huang, Alexandru Calotoiu, Torsten Hoefler

Data-driven models are revolutionizing weather forecasting. To optimize training efficiency and model performance, this paper analyzes empirical scaling laws within this domain. We investigate the relationship between model performance (validation loss) and three key factors: model size ($N$), dataset size ($D$), and compute budget ($C$). Across a range of models, we find that Aurora exhibits the strongest data-scaling behavior: increasing the training dataset by 10× reduces validation loss by up to 3.2×. GraphCast demonstrates the highest parameter efficiency, yet suffers from limited hardware utilization. Our compute-optimal analysis indicates that, under fixed compute budgets, allocating resources to longer training durations yields greater performance gains than increasing model size. Furthermore, we analyze model shape and uncover scaling behaviors that differ fundamentally from those observed in language models: weather forecasting models consistently favor increased width over depth. These findings suggest that future weather models should prioritize wider architectures and larger effective training datasets to maximize predictive performance.\footnote{Code is available at \url{https://anonymous.4open.science/r/scaling-laws-weather-model-8560/}}

Deep Learning · Robustness

Miaoyun Zhao, Qiang Zhang

Spurious correlations that lead models to correct predictions for the wrong reasons pose a critical challenge for robust real-world generalization. Existing research attributes this issue to group imbalance and addresses it by maximizing group-balanced or worst-group accuracy, which heavily relies on expensive bias annotations. A compromise approach involves predicting bias information using extensively pretrained foundation models, which requires large-scale data and is limited to physically interpretable biases. To address these challenges, we offer a novel perspective by reframing the spurious correlations as imbalances/mismatches in class-conditional distributions caused by general biases, whether interpretable or not, and propose a simple yet effective robust learning method that eliminates the need for bias annotations or predictions. With the goal of maximizing the conditional entropy (uncertainty) of the label given spurious factors, our method leverages a sample reweighting strategy to achieve class-conditional distribution balancing, which automatically highlights minority groups and classes, effectively dismantling spurious correlations and producing a debiased data distribution for classification. Extensive experiments and analysis demonstrate that our approach consistently delivers state-of-the-art performance, rivaling methods that rely on bias supervision.

Applications · Robotics

Jianli Sun, Bin Tian, Qiyao Zhang, Chengxiang Li, Zihan Song, Zhiyong Cui, Yisheng Lv, Yonglin Tian

While Vision-Language-Action (VLA) models have achieved remarkable success in ground-based embodied intelligence, their application to Aerial Manipulation Systems (AMS) remains a largely unexplored frontier. The inherent characteristics of AMS, including floating-base dynamics, strong coupling between the UAV and the manipulator, and the multi-step, long-horizon nature of operational tasks, pose severe challenges to existing VLA paradigms designed for static or 2D mobile bases. To bridge this gap, we propose AIR-VLA, the first VLA benchmark specifically tailored for aerial manipulation. We construct a physics-based simulation environment and release a high-quality multimodal dataset comprising 3000 manually teleoperated demonstrations, covering base manipulation, object & spatial understanding, semantic reasoning, and long-horizon planning. Leveraging this platform, we systematically evaluate mainstream VLA models and state-of-the-art VLM models. Our experiments not only validate the feasibility of transferring VLA paradigms to aerial systems but also, through multi-dimensional metrics tailored to aerial tasks, reveal the capabilities and boundaries of current models regarding UAV mobility, manipulator control, and high-level planning. AIR-VLA establishes a standardized testbed and data foundation for future research in general-purpose aerial robotics. The resource of AIR-VLA will be available at https://anonymous.4open.science/r/AIR-VLA-dataset-B5CC/.

Deep Learning · Foundation Models

Shangyu Xing, Changhao Xiang, Xinyu Liu, Zhangtai Wu, Zhen Wu, Yue YIfan, Yuteng Han, Fei Zhao, Xinyu Dai

Geometric shapes play important roles in both physical world and human cognition. While multimodal large language models (MLLMs) have made significant advancements in visual understanding, their abilities to recognize geometric shapes and their spatial relationships, which we term geometric perception, are not explicitly and systematically explored. To address this gap, we introduce GePBench, a novel benchmark specifically designed to assess the geometric perception capabilities of MLLMs. Our extensive evaluations reveal that even the current state-of-the-art MLLMs exhibit significant deficiencies in geometric perception tasks. Furthermore, we show that models trained with GePBench data demonstrate considerable improvements on a wide range of downstream tasks, highlighting the critical role of geometric perception in enabling advanced multimodal applications. Our code and datasets will be publicly available.

Applications · Chemistry, Physics, and Earth Sciences

Zhao Yanshun, Xiaoyu Peng, Congcong Zhu, Jiamin Jiang, Jingrun Chen

Conventional patchified Transformers operate on uniform spatial partitions, distributing computational effort evenly across the domain irrespective of local features. This inflexible tokenization scheme is inherently limited in its ability to efficiently represent and process solutions to complex PDEs. To address this, we propose MeshTok, an adaptive mesh refinement (AMR)-inspired tokenization and sequence modeling framework. This method selectively refines spatial regions exhibiting sharp gradients, transient features, or multiscale structures, generating a heterogeneous set of multiscale tokens defined on a fixed simulation grid. These tokens are processed within a unified Transformer sequence, enabling the model to simultaneously capture coarse-grained global context and fine-grained local details without requiring specialized architectural components. Although adaptive refinement moderately increases token count, it promotes a more targeted allocation of computational resources to physically informative regions, thereby enhancing predictive accuracy under equivalent computational constraints. Experimental evaluations across multiple PDE families and benchmark datasets demonstrate that MeshTok consistently improves the efficiency–accuracy trade-off compared to uniform-grid baselines. This suggests adaptive multiscale tokenization as a scalable and generalizable design principle for neural PDE modeling.