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Tianwen Zhu, Guangyu Wu, Zhiwei Cao, Ruihang Wang, Jimin Jia, Yong Luo, Yonggang Wen

Existing battery State of Health (SOH) prediction approaches often struggle to provide both accurate predictions and reliable uncertainty estimates. This paper presents a novel Multi-Task Learning (MTL) framework that jointly tackles SOH prediction and provides a proxy metric for uncertainty through a unified architecture. The framework combines a Physics-Informed Neural Network (PINN) for SOH prediction with a deep autoencoding Gaussian mixture model for uncertainty modeling. Particularly, the energy score from the Gaussian mixture model serves as a proxy metric for uncertainty, where a higher score indicates potential prediction unreliability. Moreover, to enhance task-specific learning, we employ a multi-head attention mechanism that adaptively captures distinct feature relationships. Our experiments show improvements in prediction performance compared to the state-of-the-art baseline. A comprehensive evaluation on six XJTU battery benchmark datasets demonstrates that our framework achieves a prediction accuracy of 99.50% (MAPE: 0.0050) while providing reliable uncertainty quantification through the proxy metric.

Qinyi Zhang, Duanyu Feng, Ronghui Han, Yangshuai Wang, Hao Wang

Simulating microstructure evolution (MicroEvo) is vital for materials design but demands high numerical accuracy, efficiency, and physical fidelity. Although recent studies on deep learning (DL) offers a promising alternative to traditional solvers, the field lacks standardized benchmarks. Existing studies are flawed due to a lack of comparing specialized MicroEvo DL models with state-of-the-art spatio-temporal architectures, an overemphasis on numerical accuracy over physical fidelity, and a failure to analyze error propagation over time. To address these gaps, we introduce MicroEvoEval, the first comprehensive benchmark for image-based microstructure evolution prediction. We evaluate 14 models, encompassing both domain-specific and general-purpose architectures, across four representative MicroEvo tasks with datasets specifically structured for both short- and long-term assessment. Our multi-faceted evaluation framework goes beyond numerical accuracy and computational cost, incorporating a curated set of structure-preserving metrics to assess physical fidelity. Our extensive evaluations yield several key insights. Notably, we find that modern architectures (e.g., VMamba), not only achieve superior long-term stability and physical fidelity but also operate with an order-of-magnitude greater computational efficiency. The results highlight the necessity of holistic evaluation and identify these modern architectures as a highly promising direction for developing efficient and reliable surrogate models in data-driven materials science.

Qin-Yi Zhang, Hong Wang, Siyao Liu, Haichuan Lin, Linying Cao, Xiao-Hu Zhou, Chen Chen, Shuang-Yi Wang, Zeng-Guang Hou

Fluid–structure interaction (FSI) systems involve distinct physical domains, fluid and solid, governed by different partial differential equations and coupled at a dynamic interface. While learning-based solvers offer a promising alternative to costly numerical simulations, existing methods struggle to capture the heterogeneous dynamics of FSI within a unified framework. This challenge is further exacerbated by inconsistencies in response across domains due to interface coupling and by disparities in learning difficulty across fluid and solid regions, leading to instability during prediction. To address these challenges, we propose the Heterogeneous Graph Attention Solver (HGATSolver). HGATSolver encodes the system as a heterogeneous graph, embedding physical structure directly into the model via distinct node and edge types for fluid, solid, and interface regions. This enables specialized message-passing mechanisms tailored to each physical domain. To stabilize explicit time stepping, we introduce a novel physics-conditioned gating mechanism that serves as a learnable, adaptive relaxation factor. Furthermore, an Inter-domain Gradient-Balancing Loss dynamically balances the optimization objectives across domains based on predictive uncertainty. Extensive experiments on two constructed FSI benchmarks and a public dataset demonstrate that HGATSolver achieves state-of-the-art performance, establishing an effective framework for surrogate modeling of coupled multi-physics systems.

Yakir Yehuda, Kira Radinsky

Synthesizing realistic 12-lead electrocardiogram (ECG) data is a complex task due to the intricate spatial and temporal dynamics of cardiac electrophysiology. Traditional generative models often struggle to capture the nuanced interdependencies among ECG leads, which are essential for accurate medical analysis. In this paper, we propose Physics-Inspired Partial Differential Equation GAN for Multilead ECG Synthesis (PhysioPDE-GAN), a generative framework designed to model the spatiotemporal structure of multilead ECG signals by incorporating physiological priors and spatial constraints directly into the generative process. By embedding PDE-based representations directly into the generative process, our approach effectively captures both the temporal evolution and spatial relationships between ECG leads. We conduct extensive experiments to evaluate the performance of various base classifiers trained on the synthetic 12-lead ECG data generated by PhysioPDE-GAN. These classifiers outperform those trained on data produced by other conventional methods, achieving statistically significant improvements in detecting cardiac abnormalities. Our work highlights the potential of combining PDE-driven cardiac models with advanced generative techniques to enhance the quality and utility of synthetic biomedical datasets.

Yusong Wang, Jialun Shen, Zhihao Wu, Yicheng Xu, Shiyin Tan, Mingkun Xu, Changshuo Wang, Zixing Song, Prayag Tiwari

Graph Neural Networks (GNNs) have been widely adopted for Protein Representation Learning (PRL), as residue interaction networks can be naturally represented as graphs. Current GNN-based PRL methods typically rely on single-perspective graph construction strategies, which capture partial properties of residue interactions, resulting in incomplete protein representations. To address this limitation, we propose MMPG, a framework that constructs protein graphs from multiple perspectives and adaptively fuses them via Mixture of Experts (MoE) for PRL. MMPG constructs graphs from physical, chemical, and geometric perspectives to characterize different properties of residue interactions. To capture both perspective-specific features and their synergies, we develop an MoE module, which dynamically routes perspectives to specialized experts, where experts learn intrinsic features and cross-perspective interactions. We quantitatively verify that MoE automatically specializes experts in modeling distinct levels of interaction—from individual representations, to pairwise inter-perspective synergies, and ultimately to a global consensus across all perspectives. Through integrating this multi-level information, MMPG produces superior protein representations and achieves advanced performance on four different downstream protein tasks.

Han Wan, Qi Wang, Yuan Mi, Rui Zhang, Hao Sun

Deep learning has shown strong potential in modeling complex spatiotemporal dynamics. However, most existing methods depend on densely and uniformly sampled data, which is often unavailable in practice due to sensor and cost limitations. In many real-world settings, such as mobile sensing and physical experiments, data are burst-sampled with short high-frequency segments followed by long gaps, making it difficult to learn accurate dynamics from sparse observations. To address this issue, we propose Physics-Informed Multi-Scale Recurrent Learning (PIMRL), a novel framework specifically designed for burst-sampled spatiotemporal data. PIMRL combines macro-scale latent dynamics inference with micro-scale adaptive refinement guided by incomplete prior information from partial differential equations (PDEs). It further introduces a temporal message-passing mechanism to effectively propagate information across burst intervals. This multi-scale architecture enables PIMRL to model complex systems accurately even under severe data scarcity. We evaluate our approach on five benchmark datasets involving 1D to 3D multi-scale PDEs. The results show that PIMRL consistently outperforms state-of-the-art baselines, achieving substantial improvements and reducing errors by up to 80\% in the most challenging settings, which demonstrates the clear advantage of our model. Our work demonstrates the effectiveness of physics-informed recurrent learning for accurate and efficient modeling of sparse spatiotemporal systems.

Yuancheng Sun, Yuxuan Ren, Zhaoming Chen, Xu Han, Kang Liu, Qiwei Ye

Accurate exploration of protein conformational ensembles is essential for uncovering function but remains hard because molecular-dynamics (MD) simulations suffer from high computational costs and energy-barrier trapping. This paper presents Energy Preference Optimization (EPO), an online refinement algorithm that turns a pretrained protein ensemble generator into an energy-aware sampler without extra MD trajectories. Specifically, EPO leverages stochastic differential equation sampling to explore the conformational landscape and incorporates a novel energy-ranking mechanism based on list-wise preference optimization. Crucially, EPO introduces a practical upper bound to efficiently approximate the intractable probability of long sampling trajectories in continuous-time generative models, making it easily adaptable to existing pretrained generators. On Tetrapeptides, ATLAS, and Fast-Folding benchmarks, EPO successfully generates diverse and physically realistic ensembles, establishing a new state-of-the-art in nine evaluation metrics. These results demonstrate that energy-only preference signals can efficiently steer generative models toward thermodynamically consistent conformational ensembles, providing an alternative to long MD simulations and widening the applicability of learned potentials in structural biology and drug discovery.

Xiaozhuang Song, Tianshu Yu

Computational fluid dynamics (CFD) simulations traditionally require extensive computational resources, limiting their utility in many scientific and engineering applications at scale. We introduce Physically-Informed Flow Matching Graph Networks (PIFM-GN), a novel generative framework that directly samples fluid states under specified physical conditions without requiring expensive time-stepping simulations. The key innovation of our approach is the incorporation of incompressibility constraints directly into the flow matching transport process by parameterizing velocity fields through vector potentials, with graph-based curl operators ensuring divergence-free predictions without requiring global pressure-Poisson solves. Experiments on diverse fluid dynamics problems -- ranging from two-dimensional surface pressure distributions and complete flow fields, to complex three-dimensional airflow fields -- demonstrate that PIFM-GN generates high-fidelity samples with significantly fewer sampling steps than diffusion-based alternatives. Most notably, our model maintains competitive performance even with a single sampling step, a regime where diffusion models completely fail. Our generated samples accurately reproduce the statistical characteristics of target flows, successfully capturing multi-modal pressure distributions across various flow conditions, while achieving significant computational speedups compared to diffusion-based methods. PIFM-GN thus enables efficient generation of fluid states for downstream analysis and design tasks in scientific and engineering applications.

Yuhang Peng, Yizhou Pan, Xinning He, Jihaoyu Yang, Xinyu Yin, Han Wang, Xiaoji Zheng, Chao Gao, Jiangtao Gong

As embodied intelligence emerges as a core frontier in artificial intelligence research, simulation platforms must evolve beyond low-level physical interactions to capture complex, human-centered social behaviors. We introduce FreeAskWorld, an interactive simulation framework that integrates large language models (LLMs) for high-level behavior planning and semantically grounded interaction, informed by theories of intention and social cognition. Our framework supports scalable, realistic human-agent simulations and includes a modular data generation pipeline tailored for diverse embodied tasks.To validate the framework, we extend the classic Vision-and-Language Navigation (VLN) task into a semantically enriched Direction Inquiry setting, wherein agents can actively seek and interpret navigational guidance. We present and publicly release FreeAskWorld, a large-scale benchmark dataset comprising reconstructed environments, six diverse task types, 16 core object categories, 63,429 annotated sample frames, and more than 17 hours of interaction data to support training and evaluation of embodied AI systems. We benchmark VLN models, and human participants under both open-loop and closed-loop settings. Experimental results demonstrate that models fine-tuned on FreeAskWorld outperform their original counterparts, achieving enhanced semantic understanding and interaction competency. These findings underscore the efficacy of socially grounded simulation frameworks in advancing embodied AI systems toward sophisticated high-level planning and more naturalistic human-agent interaction.

Taotao Li, Yiyang Li, Zhenyu Wen, Jiahao Lin, Jinhao Wan, Jie Su, Cong Wang, Zhen Hong

In recent years, RF fingerprinting (RFF) has emerged as a promising technology for wireless device authentication. However, temporal variations in device load and temperature, along with channel effects, lead to inconsistencies in RFF distributions between training and testing phases. As a result, deep learning (DL)-based recognition models often suffer from degraded performance. To address this problem, we propose the first test-time-adaptation (TTA) approach to improve the domain generalization ability of RFF recognition models. We first analyze the causes of time-varying RFF distribution shifts, such as carrier frequency offset (CFO), and develop a physical impairment-based data augmentation strategy. Based on this, we further propose a physically information-aware prototype to guide the model for TTA. Our method requires no model retraining or labeled test samples, and is a lightweight, nonparametric solution. Finally, our approach is extensively evaluated using mobile phones with the IEEE 802.11 orthogonal frequency division multiplexing (OFDM) system, which demonstrates that our scheme can effectively improve RFF average recognition performance by about 7.8%.

Hao Li, Andrey Bogdanov

Metasurfaces are ultrathin, engineered materials composed of nanostructures that manipulate light in ways unattainable by natural materials. Recent advances have leveraged computational optimization, machine learning, and deep learning to automate their design. However, existing approaches exhibit two fundamental limitations: (1) they often restrict the model to generating only a subset of design parameters, and (2) they rely on heavily downsampled spectral targets, which compromises both the novelty and accuracy of the resulting structures. The core challenge lies in developing a generative model capable of exploring a large, unconstrained design space while precisely capturing the intricate physical relationships between material parameters and their high-resolution spectral responses. In this paper, we introduce MetaDiT, a novel framework for high-fidelity metasurface design that addresses these limitations. Our approach leverages a robust spectrum encoder pretrained with contrastive learning, providing strong conditional guidance to a Diffusion Transformer-based backbone. Experiments demonstrate that MetaDiT outperforms existing baselines in spectral accuracy, we further validate our method through extensive ablation studies.

Shiyue Huang, Yuchen Su, Hongbo Liu, Zikang Ding, Xuewan He, Yanzhi Ren, Haitao Jia

Radio Frequency Fingerprinting (RFF) exploits inherent hardware-level imperfections of wireless transmitters as unclonable identifiers for device identification. These unique signatures, concealed in transmitted signals, inevitably experience complex distortions during wireless propagation (i.e., coupled with ambient noise and channel fading), making it extremely challenging for reliable extraction. Despite substantial research efforts dedicated to advancing effective fingerprint extraction techniques, current approaches still struggle in handling fingerprint robustness under distance variations, leading to severe SNR fluctuations and complex multipath effects. To address this gap, we propose the first unsupervised framework for distance-invariant radio frequency fingerprinting, eliminating dependence on labeled target domain data. Specifically, we first preprocess raw RF samples by confining them within a specified variation range and filtering noisy high-frequency components while avoiding aliasing. For source domain data, we then propose a set of physics-inspired data augmentation techniques designed to emulate realistic wireless signal propagation effects. Building on this, we introduce a dual alignment contrastive learning method to explicitly decouple identity-discriminative features, ensuring the model focuses on device-specific traits. Furthermore, we incorporate a pseudo-labeling-based domain adaptation module to refine the model for the unlabeled target domain, enhancing its generalization to unseen distances. Extensive experiments on public datasets show that our method achieves the identification accuracy outperforming state-of-the-art approaches by 40%, while maintaining computational efficiency suitable for edge deployment.

Wenjie Hu, Sidun Liu, Peng Qiao, Zhenglun Sun, Yong Dou

Recent advances in Transformer-based Neural Operators have enabled significant progress in data-driven solvers for Partial Differential Equations (PDEs). Most current research has focused on reducing the quadratic complexity of attention to address the resulting low training and inference efficiency. Among these works, Transolver stands out as a representative method that introduces Physics-Attention to reduce computational costs. Physics-Attention projects grid points into slices for slice attention, then maps them back through deslicing. However, we observe that Physics-Attention can be reformulated as a special case of linear attention, and that the slice attention may even hurt the model performance. Based on these observations, we argue that its effectiveness primarily arises from the slice and deslice operations rather than interactions between slices. Building on this insight, we propose a two-step transformation to redesign Physics-Attention into a canonical linear attention, which we call Linear Attention Neural Operator (LinearNO). Our method achieves state-of-the-art performance on six standard PDE benchmarks, while reducing the number of parameters by an average of 40.0% and computational cost by 36.2%. Additionally, it delivers superior performance on two challenging, industrial-level datasets: AirfRANS and Shape-Net Car.

Jingren Hou, Hong Wang, Pengyu Xu, Chang Gao, Huafeng Liu, Liping Jing

Real-world scientific applications frequently encounter incomplete observational data due to sensor limitations, geographic constraints, or measurement costs. Although neural operators significantly advanced PDE solving in terms of computational efficiency and accuracy, their underlying assumption of fully-observed spatial inputs severely restricts applicability in real-world application. We introduce the first systematic framework for learning neural operators from partial observation. We identify and formalize two fundamental obstacles: (i) the supervision gap in unobserved regions that prevents effective learning of physical correlations, and (ii) the dynamic spatial mismatch between incomplete inputs and complete solution fields. Specifically, our proposed LANO (Latent Autoregressive Neural Operator) introduces two novel components designed explicitly to address the core difficulties of partial observations: (i) a mask-to-predict training strategy that creates artificial supervision by strategically masking observed regions, and (ii) a Physics-Aware Latent Propagator that reconstructs solutions through boundary-first autoregressive generation in latent space. Additionally, we develop POBench-PDE, a dedicated and comprehensive benchmark designed specifically for evaluating neural operators under partial observation conditions across three PDE-governed tasks. LANO achieves state-of-the-art performance with relative error reductions ranging from eighteen to sixty-nine percent across all benchmarks under patch-wise missingness with missing rates below fifty percent, including real-world climate prediction. Our approach effectively addresses practical scenarios with missing rates of up to seventy-five percent, to some extent bridging the existing gap between idealized research settings and the complexities of real-world scientific computing.

Hao Du, Wenbin Liu, Ziyu Sun, Haoyang Su, En Wang, Yuanbo Xu

Sparse Urban CrowdSensing (Sparse UCS) is a practical paradigm for completing full sensing maps from limited observations. However, existing methods typically rely on a time-discrete assumption, where data is considered static within fixed intervals. This simplification introduces significant errors as real-world data changes continuously. To address this, we propose a framework for time-continuous data completion. Our approach, Time-Aware Mamba-based Deep Matrix Factorization (TIME-DMF), leverages the Mamba architecture as a powerful temporal encoder. Crucially, we enhance Mamba with a novel time-aware mechanism that explicitly incorporates the actual, often irregular, physical time intervals between observations into its state transitions. This allows our model to accurately capture true temporal dynamics and generate high-fidelity data for any queried moment in time through a query-generate mechanism. Extensive experiments on five diverse sensing tasks demonstrate that TIME-DMF significantly outperforms state-of-the-art methods, validating the superiority of the time-continuous paradigm for Sparse UCS.

Shengqi Dang, Fu Chai, Jiaxin Li, Chao Yuan, Wei Ye, Nan Cao

The rise of 3D generative models has enabled automatic 3D geometry and texture synthesis from multimodal inputs (e.g., text or images). However, these methods often ignore physical constraints and manufacturability considerations. In this work, we address the challenge of producing 3D designs that are both lightweight and self-supporting. We present DensiCrafter, a framework for generating lightweight, self-supporting 3D hollow structures by optimizing the density field. Starting from coarse voxel grids produced by Trellis, we interpret these as continuous density fields to optimize and introduce three differentiable, physically constrained, and simulation-free loss terms. Additionally, a mass regularization penalizes unnecessary material, while a restricted optimization domain preserves the outer surface. Our method seamlessly integrates with pretrained Trellis-based models (e.g., Trellis, DSO) without any architectural changes. In extensive evaluations, we achieve up to 43% reduction in material mass on the text-to-3D task. Compared to state-of-the-art baselines, our method could improve the stability and maintain high geometric fidelity. Real-world 3D-printing experiments confirm that our hollow designs can be reliably fabricated and could be self-supporting.

Guanjie Cheng, Boyi Li, Peihan Wu, Feiyi Chen, Xinkui Zhao, Mengying Zhu, Shuiguang Deng

The wide spreading of Internet of Things (IoT) sensors generates vast spatio-temporal data streams, but ensuring data credibility is a critical yet unsolved challenge for applications like smart homes. While spatio-temporal graph (STG) models are a leading paradigm for such data, they often fall short in dynamic, human-centric environments due to two fundamental limitations: (1) their reliance on static graph topologies, which fail to capture physical, event-driven dynamics, and (2) their tendency to confuse spurious correlations with true causality, undermining robustness in human-centric environments. To address these gaps, we propose the Dynamic Causal Spatio-Temporal Graph Network (DyC-STG), a novel framework designed for real-time data credibility analysis in IoT. Our framework features two synergistic contributions: an event-driven dynamic graph module that adapts the graph topology in real-time to reflect physical state changes, and a causal reasoning module to distill causally-aware representations by strictly enforcing temporal precedence. To facilitate the research in this domain we release two new real-world datasets. Comprehensive experiments show that DyC-STG establishes a new state-of-the-art, outperforming the strongest baselines by 1.4 percentage points and achieving an F1-Score of up to 0.930.

Shaorong Chen, Jingbo Zhou, Jun Xia

The discovery of novel proteins relies on sensitive protein identification, for which de novo peptide sequencing (DNPS) from mass spectra is a crucial approach. While deep learning has advanced DNPS, existing models inadequately enforce the fundamental mass consistency constraint—that a predicted peptide's mass must match the experimental measured precursor mass. Previous DNPS methods often treat this critical information as a simple input feature or use it in post-processing, leading to numerous implausible predictions that do not adhere to this fundamental physical property. To address this limitation, we introduce DiffuNovo, a novel regressor-guided diffusion model for de novo peptide sequencing that provides explicit peptide-level mass control. Our approach integrates the mass constraint at two critical stages: during training, a novel peptide-level mass loss guides model optimization, while at inference, regressor-based guidance from gradient-based updates in the latent space steers the generation to compel the predicted peptide adheres to the mass constraint. Comprehensive evaluations on established benchmarks demonstrate that DiffuNovo surpasses state-of-the-art methods in DNPS accuracy. Additionally, as the first DNPS model to employ a diffusion model as its core backbone, DiffuNovo leverages the powerful controllability of diffusion architecture and achieves a significant reduction in mass error, thereby producing much more physically plausible peptides. These innovations represent a substantial advancement toward robust and broadly applicable DNPS. The source code is available in the supplementary material.

Qiyuan Chen, Ajay Annamareddy, Ying-Fei Li, Dane Morgan, Bu Wang

Disordered materials such as glasses, unlike crystals, lack long‑range atomic order and have no periodic unit cells, yielding a high‑dimensional configuration space with widely varying properties. The complexity not only increases computational costs for atomistic simulations but also makes it difficult for generative AI models to deliver accurate property predictions and realistic structure generation. In this work, we introduce GlassVAE, a hierarchical graph variational autoencoder that uses graph representations to learn compact, translation‑, and permutation‑invariant embeddings of atomic configurations. The resulting structured latent space not only enables efficient generation of novel, physically plausible structures but also supports exploration of the glass energy landscape. To enforce structural realism and physical fidelity, we augment GlassVAE with two physics‑informed regularizers: a radial distribution function (RDF) loss that captures characteristic short‑ and medium‑range ordering and an energy regression loss that reflects the broad configurational energetics. Both theoretical analysis and experimental results highlight the critical impact of these regularizers. By encoding high‑dimensional atomistic data into a compact latent vector and decoding it into structures with accurate energy predictions, GlassVAE provides a fast, physics‑aware path for modeling and designing disordered materials.

Hanbo Cai, Pengcheng Zhang, Yan Xiao, De Li, Hanting Chu, Ying Luo

Deep neural networks (DNNs) are widely and successfully applied in the field of speaker recognition. However, recent studies reveal that these models are vulnerable to backdoor attacks, where adversaries inject malicious behaviors into victim models by poisoning the training process. Existing attack methods often rely on environmental noise or complex voice transformations, which are typically difficult to implement and exhibit poor stealthiness. To address these issues, this paper proposes two modulation-based backdoor attacks that leverage frequency modulation (FM) and amplitude modulation (AM) to construct audio triggers. In real-world scenarios, regular variations in frequency and amplitude are often imperceptible to human listeners, making the proposed attacks more covert. Experimental results show that our methods achieve high attack success rates in both digital and physical settings, while also demonstrating strong resistance to various state-of-the-art backdoor defenses.