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General Machine Learning · Unsupervised and Semi-supervised Learning

Kunling Li, Cunqing Hua, Hongyu Zhu, Tianjie Ju, Pengwenlong Gu

Radio Frequency Fingerprint Identification (RFFI) is a foundational pillar of physical-layer security, providing unclonable identity authentication and lightweight defense mechanisms for zero-trust wireless networks. Its practical deployment, however, often occurs in a source-free open-world (SF-OW) setting, characterized by a continuous influx of unregistered devices and privacy constraints that preclude the retention of historical data. In this paper, we formalize SF-OW RFFI task, which manifests a severe stability-plasticity dilemma: intrinsic signal similarity confuses new classes, while source absence precipitates catastrophic forgetting. To address this, we propose Incremental Orthogonal ETF (IO-ETF), a novel neural collapse-inspired framework utilizing output geometry to actively induce parameter separation and isolation. We further devise a Triple-Level Geometric Alignment (TLGA) strategy via semantic optimal transport, manifold progressive anchoring, and reliable subspace retention to stably align unlabeled streams to this geometric skeleton. Experiments on benchmarks demonstrate a superior trade-off between old-class retention and new-class discovery, offering a promising solution for secure access in dynamic networks.

Applications · Everything Else

Yida Wang, Taiting Lu, Runze Liu, Lanqing Yang, Zhe Chen, Yuehai Wang, Yixin Liu, Kaiyuan Lin, XiaoMeng Chen, Dian Ding 等

Printed-Circuit-board (PCB) footprint geometry labeling of integrated circuits (IC) is essential in defining the physical interface between components and the PCB layout, requiring precise visual perception. However, the unstructured nature of footprint drawings and abstract diagram annotations prevents direct IC footprint parsing and automated package geometry labeling methods from developing. Existing Large Multimodal Models (LMMs) struggle with inaccurate geometric perception, limiting their effectiveness in this task. To address these challenges, we propose LMM4-IC4K, a novel framework that treats IC mechanical drawings as images and leverages LMMs for structured geometric interpretation. To support such a framework, we introduce ICGeo8K, a multi-modal dataset with 8,608 labeled samples, including 4138 real-world IC footprint samples and 4470 synthetically generated samples. We further present a two-stage training framework to fine-tune LMMs for IC footprint labeling. Extensive experiments demonstrate that our model outperforms state-of-the-art LMMs on the proposed benchmark. The accurate translation of footprint diagrams enabled by LMM4-IC4K contributes to advancing automation and standardization within the PCB industry.

Deep Learning · Large Language Models

Haoping Yu, Yuanxi Li, Jing Ma

Visual causal reasoning is essential for understanding and intervening in the physical world, requiring identification of causal variables from visual inputs and reasoning over intervention effects. Despite recent progress, large vision-language models (VLMs) remain brittle at such tasks, especially for interventional and counterfactual queries over multi-image inputs. Most existing explorations inject causal knowledge via textual prompts, leaving causal mechanisms external to model execution and limiting reliable control during inference. To address this problem, we propose BridgeVLM, which internalizes visual causal reasoning by inducing a causal graph from multi-image inputs and converting it into structured Causal Tokens executed by RAMP layers injected into the LLM decoder for causal message passing. We further introduce a unified training interface M3S for fine-grained causal supervision from different granularities (local/global level). BridgeVLM achieves 54.4\% accuracy on intervention tasks on CausalVLBench (vs. 33.2\% with prompt-level supervision), improves results on Causal3D from 43.6\% to 49.0\%, and substantially improves causal structure learning on CausalVLBench ($F_1$: 33.4\% $\rightarrow$ 75.1\%).

Applications · Chemistry, Physics, and Earth Sciences

Haorui Li, weitao du, Yuqiang Li, Hongyu Guo, Shengchao Liu

Transformer-based autoregressive models have emerged as a unifying paradigm across modalities such as text and images, but their extension to 3D molecule generation remains underexplored. The gap stems from two fundamental challenges: (1) how to tokenize molecules into a canonical 1D sequence of tokens that is invariant to both SE(3) transformations and atom index permutations, and (2) how to design an architecture capable of modeling hybrid atom-based tokens that couple discrete atom types with continuous 3D coordinates. To address these challenges, we introduce InertialAR. It first performs generation-oriented canonical tokenization by aligning each molecule to a canonical inertial frame and reordering atoms, thereby converting arbitrary 3D structures into a unique, SE(3)- and permutation-invariant sequence of tokens for autoregressive generation. Built upon this canonical tokenization, we propose geometric rotary positional encoding (GeoRoPE), which endows Transformer attention with 3D geometric awareness. Finally, InertialAR utilizes a hierarchical autoregressive paradigm to decode the next atom, consecutively predicting the atom type and 3D coordinates via Diffusion Loss. Experimentally, InertialAR achieves state-of-the-art performance on 8 of the 10 evaluation metrics for unconditional generation across QM9, GEOM-Drugs, and B3LYP. Moreover, it significantly outperforms baselines in controllable generation for targeted chemical functionality, attaining state-of-the-art results across all 5 metrics.

Applications · Chemistry, Physics, and Earth Sciences

Zemin Xu, Chenyu Wu, Wenbo Xie, Peijun Hu

Machine learning interatomic potentials (MLIPs) have brought substantial gains in the extrapolation capability in computational chemistry. However, most equivariant models are typically built with spherical tensors (STs), and it remains unclear whether it is the only practical design principle, or whether irreducible Cartesian tensors (ICTs) can offer distinct advantages by operating directly in the Cartesian space that naturally aligned with atomistic coordinates and tensor targets. In this work, we introduce the Cartesian-3j and Cartesian-nj symbols, which serve as direct analogues of the Wigner-3j and Wigner-nj symbols defined for spherical tensor coupling. We further extend the e3nn library to support ICT products, and use this framework to build Cartesian counterparts of MACE, NequIP, and Allegro, allowing the first controlled comparison where architectures are held fixed and only the tensor basis is changed. Leveraging the ICTs and Cartesian-based architecture, a universal interatomic potential is trained and demonstrated competitive performance on a widely used public benchmark for materials discovery against SOTA ST models.

Applications · Chemistry, Physics, and Earth Sciences

Zhihao LI, Yu Feng, Zhilu Lai, Wei Wang

Learning PDE dynamics for fluids increasingly relies on neural operators and Transformer-based models, yet these approaches often lack interpretability and struggle with localized, high-frequency structures while incurring quadratic cost in spatial samples. We propose to represent fields with a \emph{Gaussian basis}, where learned atoms carry explicit geometry (centers, anisotropic scales, weights) and form a compact, mesh-agnostic, directly visualizable state. Building on this representation, we introduce a \emph{Gaussian Particle Operator} that acts \emph{in modal space}: learned \emph{Gaussian modal windows} perform a Petrov--Galerkin measurement, a \emph{PG Gaussian Attention} effects global cross-scale coupling. This basis-to-basis design is resolution-agnostic and achieves near-linear complexity in $N$ for fixed modal budget, supporting irregular geometries and seamless 2D$\to$3D extension. On standard PDE benchmarks and real datasets, our method attains state-of-the-art–competitive accuracy while providing intrinsic interpretability.

Hao Wei, Björn List, Nils Thuerey

Physics obeys strict symmetries like rotational equivariance. However, the standard Transformer architectures widely used in physics foundation models do not enforce these constraints by construction. We introduce ReViT, a rotationally equivariant Vision Transformer framework for neural PDE solvers operating on grid-based physical fields that strictly enforces rotational equivariance. ReViT maps scalar and vector inputs into locally invariant representations derived from physics-based canonical bases, enabling the use of standard self-attention without symmetry violations. Built on a hierarchical Swin-style backbone with a precomputed reference basis pyramid, ReViT preserves equivariance across multi-scale operations. We evaluate ReViT on a wide range of 2D and 3D PDE benchmarks, such as Magnetohydrodynamics and Turbulent Channel Flows, demonstrating significant gains over state-of-the-art baselines. ReViT exhibits strong generalization, and reduces MSE by up to 65\% compared with the best-performing alternatives.

Applications · Robotics

Nicholas Pfaff, Thomas Cohn, Sergey Zakharov, Rick Cory, Russ Tedrake

Simulation has become a key tool for training and evaluating home robots at scale, yet existing environments fail to capture the diversity and physical complexity of real indoor spaces. Current scene synthesis methods produce sparsely furnished rooms that lack the dense clutter, articulated furniture, and physical properties essential for robotic manipulation. We introduce SceneSmith, a hierarchical agentic framework that generates simulation-ready indoor environments from natural language prompts. SceneSmith constructs scenes through successive stages—from architectural layout to furniture placement to small object population—each implemented as an interaction among VLM agents: designer, critic, and orchestrator. The framework tightly integrates asset generation through text-to-3D synthesis for static objects, dataset retrieval for articulated objects, and physical property estimation. SceneSmith generates 3-6x more objects than prior methods, with $<$2\% inter-object collisions and 96\% of objects remaining stable under physics simulation. In a user study with 205 participants, it achieves 92\% average realism and 91\% average prompt faithfulness win rates against baselines. We further demonstrate that these environments can be used in an end-to-end pipeline for automatic robot policy evaluation.

Applications · Chemistry, Physics, and Earth Sciences

Wenhan Gao, Jingxiang Qu, Yi Liu

Diffusion models typically operate in fixed-dimensional metric spaces, whereas geometric molecular data vary in dimensionality because molecules differ in size (number of atoms). A common adaptation in diffusion models for geometric molecular generation is to use architectures that handle variable-sized inputs, such as graph neural networks and transformers. **However, these approaches ignore that molecular size also sets the spatial scale of atomic coordinates, which induces inconsistent generative trajectories across sizes.** In 3D molecular diffusion, generation can be seen as forming a coarse structure first and then refining atomic positions. Larger molecules form coarse structures earlier than smaller ones because their spatial scales are larger relative to the noise. This makes the generative process inconsistent across sizes, with trajectories driven by molecular size rather than by a unified generative pattern. We are the first to identify and analyze this size-induced inconsistency by decomposing denoising dynamics, showing how spatial scale shapes formation of both 3D structure and atom types. Based on this, we propose Scaling the Prior (StP), which rescales the prior distribution by molecular size to normalize learning and generation across sizes, harmonize denoising trajectories, and enable consistently high-quality molecules.

Applications · Computer Vision

Abhishek Pratap Singh, Vaibhav Singh, Deepak Kumar, Balasubramanian Raman

Group Emotion Recognition (GER) is crucial for understanding social dynamics, ranging from interpreting intimate conversations to evaluating crowd behavior in large-scale surveillance scenarios. While current AI models can analyze these scenes, they often act as black boxes that take shortcuts. Instead of focusing on how people are actually behaving, these models often get distracted by the background environment, leading to inaccurate results. To bridge this gap, we introduce VIBE (Variational Inference for Behavioral Emotion), a kinematics-aware framework that integrates audio, video, and text modalities through causal structuring. Unlike standard models that simply mix data together, VIBE utilizes mathematical constraints to filter out background noise and isolate the genuine emotions of the people involved. This purified representation enables our model to focus exclusively on the sociological mechanics of the crowd, dynamically modulating neural attention based on raw physical synchrony. Simultaneously, we align visual dynamics with human interpretability by projecting latent representations into a semantically structured space informed by textual descriptions. Comprehensive experiments demonstrate that VIBE consistently outperforms state-of-the-art methods. Code will be made publicly available upon acceptance.

Deep Learning · Theory

Minh Hai Nguyen, Quoc Bao, Edouard Pauwels, Pierre Weiss

Supervised convolutional neural networks (CNNs) are widely used to solve imaging inverse problems, achieving state-of-the-art performance in numerous applications. However, despite their empirical success, these methods are poorly understood from a theoretical perspective and often treated as black boxes. To bridge this gap, we analyze trained neural networks through the lens of the Minimum Mean Square Error (MMSE) estimator, incorporating functional constraints that capture two fundamental inductive biases of CNNs: translation equivariance and locality via finite receptive fields. Under the empirical training distribution, we derive an analytic, interpretable, and tractable formula for this constrained variant, termed Local-Equivariant MMSE (LE-MMSE). Through extensive numerical experiments across various inverse problems (denoising, inpainting, deconvolution), datasets (FFHQ, CIFAR-10, FashionMNIST), and architectures (U-Net, ResNet, PatchMLP), we demonstrate that our theory matches the neural networks outputs (PSNR $\gtrsim25$ dB). Furthermore, we provide insights into the differences between *physics-aware* and *physics-agnostic* estimators, the impact of high-density regions in the training (patch) distribution, and the influence of other factors (dataset size, patch size, *etc*).

Applications · Chemistry, Physics, and Earth Sciences

Alicja Maksymiuk, Alexandre Duplessis, Ismail Ceylan, Alexander Tong, Fernanda Duarte, Michael Bronstein

Macrocycles are ring-shaped molecules that offer a promising alternative to small-molecule drugs due to their enhanced selectivity and binding affinity against difficult targets. Despite their chemical value, they remain underexplored in generative modeling, likely owing to their scarcity in public datasets and the challenges of enforcing topological constraints in standard deep generative models. We introduce MacroGuide: Topological Guidance for Macrocycle Generation, a diffusion guidance mechanism that uses Persistent Homology to steer the sampling of pretrained molecular generative models toward the generation of macrocycles, in both unconditional and conditional (protein pocket) settings. At each denoising step, MacroGuide constructs a Vietoris-Rips complex from atomic positions and promotes ring formation by optimizing persistent homology features. Empirically, applying MacroGuide to pretrained diffusion models increases macrocycle generation rates from 1% to 99%, while matching or exceeding state-of-the-art performance on key quality metrics such as chemical validity, diversity, and PoseBusters checks.

Applications · Chemistry, Physics, and Earth Sciences

Mica Consens, Kevin Yang, James Hall, Ashley Conard, BO WANG, Lorin Crawford, Alan Moses, Alex Lu

Genome language models (gLM) have the potential to further understanding of regulatory genomics without requiring labeled data. Most gLMs are pretrained using sequence reconstruction tasks inspired by natural language processing, but recent studies have shown that these gLMs often fail to capture biological signal. To overcome this, we introduce pretraining tasks that predict the rate of evolution. These tasks are designed so that they can be composed with sequence reconstruction, enabling a controlled comparison of predicting sequence only, evolutionary rate only, or both. To address gaps in existing evaluations, we developed a suite of biologically grounded benchmarks. Across these tasks, and for established variant effect prediction benchmarks, models pretrained on both sequence and evolutionary rate outperform those trained on sequence alone, and training on evolutionary rate can make the even the relatively small models in our work competitive with much larger existing gLMs for some tasks. These results establish evolution as a key training target for genome-scale models.

General Machine Learning · Representation Learning

Yuanyuan Wang, Wenjie Wang, Kun Zhang, Mingming Gong

Bridging the gap between visual realism and physical understanding is a core challenge for video-based world models. We study the structural identifiability of continuous-time physical laws from raw pixels, focusing on whether an encoder-only pipeline can uniquely recover the parameters of second-order linear ODEs. We prove that a level-set slope-coverage condition ensures the learned latent space is locally affine to the true physical state, enabling exact parameter recovery. Our theory provides the first characterization of minimal data requirements across damping regimes, establishing that underdamped systems are identifiable from a single video clip, whereas other regimes require three diverse trajectories. We further introduce a variance-floor regularizer to stabilize the decoder-free objective and prevent latent collapse. Validated on synthetic and real-world data, our approach demonstrates that interpretable physical constants can be reliably estimated from video without the need for compute-intensive pixel reconstruction, ensuring both physical correctness and transparency.

Applications · Chemistry, Physics, and Earth Sciences

Jianbao Cao, zhangrui zhao, Bohan Feng, Zixuan Hu, Rui Li, Haiyuan Wan, Chenxi Li, jingyuan Li, Wenzhe Cai, LEI BAI 等

Automated laboratories hold the promise of accelerating scientific discovery, yet their deployment is bottlenecked by the difficulty of designing safe and executable environments. While simulator-based design offers scalability, existing 3D scene generation methods are primarily tailored for household settings, optimizing for visual plausibility while neglecting the rigorous functional semantics and safety constraints essential for scientific experimentation. We present LabBuilder, an end-to-end system that generates and verifies 3D laboratory layouts from concise textual specifications. It operates through three tightly coupled components: LabForge first curates a meta-dataset of annotated assets and chemical knowledge, translating natural language specifications into structured protocols; building on these protocols, LabGen synthesizes laboratory layouts via an iterative, constraint-aware optimization strategy; finally, LabTouchstone evaluates the resulting layouts as a unified benchmark. Extensive experiments demonstrate that LabBuilder significantly outperforms existing state-of-the-art methods, producing laboratory environments that are not only realistic but also functionally valid and safe for complex experimental workflows.

Applications · Chemistry, Physics, and Earth Sciences

ZHIRAN HOU, TINGHUAI MA, Huan Rong, Li Jia, Anouar Imel, Heng Zhang, Ming Li

Molecular property prediction from 3D structures is fundamentally constrained by the scarcity of labeled data. To address this challenge, researchers have adapted various self-supervised pre-training methods from computer vision and natural language processing; however, these approaches often neglect the fundamental physical principles unique to molecular systems. When grounded in physical principles, denoising pre-training can be formally shown to be equivalent to learning molecular force fields.However, existing methods uniformly apply a uniform noise scheme across all molecules, which introduces systematic bias in molecular distribution modeling. To overcome this limitation, we propose MOES-Pred, a novel denoising pre-training framework that employs an energy sentinel mechanism to dynamically adjust molecule-specific noise perturbations. By incorporating chemical prior knowledge, we design molecule-specific noising strategies that expand conformational sampling coverage and improve the fidelity of molecular distribution modeling. Extensive experiments demonstrate that MOES-Pred consistently surpasses existing methods, achieving state-of-the-art performance on both force prediction tasks and downstream quantum chemical property predictions.

Yifei Li, Haixu Wu, Zeyi Xu, Tuur Stuyck, Wojciech Matusik

Learning-based methods have made significant progress in physics simulation, typically approximating dynamics with a monolithic end-to-end optimized neural network. Although these models offer an effective way to simulation, they may lose essential features compared to traditional numerical simulators, such as physical interpretability and reliability. Drawing inspiration from classical simulators that operate in a modular fashion, this paper presents Neural Modular Physics (NMP) for elastic simulation, which combines the approximation capacity of neural networks with the physical reliability of traditional simulators. Beyond the previous monolithic learning paradigm, NMP enables direct supervision of intermediate quantities and physical constraints by decomposing elastic dynamics into physically meaningful neural modules connected through intermediate physical quantities. With a specialized architecture and training strategy, our method transforms the numerical computation flow into a modular neural simulator, achieving improved physical consistency and generalizability. Experimentally, NMP demonstrates superior generalization to unseen initial conditions and resolutions, stable long-horizon simulation, better preservation of physical properties compared to other neural simulators, and greater feasibility in scenarios with unknown underlying dynamics than traditional simulators.

Yuqi Jiang, Yumeng Liu, Zimu Li, Jinyuan Deng, Qian Jin, Yucheng Cui, YU LI, Xunzhao Yin, Qi Sun, Cheng Zhuo

As semiconductor technology nodes continue to shrink, computational lithography has become critical to yield and performance. However, real-world lithography is a continuous, multi-stage physical process driven by implicit interventions, which cannot be captured by the existing static or stage-wise models. To address these issues, we present \textbf{LithoDreamer}, the first physics-informed World Model (WM) framework for computational lithography, designed to represent the ``Layout-Mask-Resist Image-After Development Image (ADI)'' pipeline as a decision-driven multi-stage physical evolution system, enabling multi-step latent state rollouts within stages and intervention-aware decision-making across stages. First, we learn the feature variations between adjacent states in latent spaces to capture the physical dynamics of each stage. Second, the model plans continuous process interventions through physical mappings in the spaces, which in turn drive subsequent state transitions. Furthermore, we propose a contrastive variational optimization paradigm that jointly explores the evolutions of the interventions and states without discrete action supervision, enabling stable and continuous process rollouts in the WM. Extensive experiments show that LithoDreamer achieves state-of-the-art accuracy and generalization performance.

Deep Learning · Robustness

Tianyi Xu, Cheng&amp;#x27;an Wei, Yue Zhao, Kai Chen

Automatic Speech Recognition (ASR) systems, such as those in intelligent assistants, are vulnerable to adversarial examples (AEs). Benign audio clips like music, when embedded with small perturbations, can trick ASR models into recognizing attacker-specified commands. Prior studies focus on minimizing perturbation magnitude to craft AEs. However, they fails to achieve high attack stealthiness against black-box ASR systems in the physical world. In this paper, we introduce the first music carrier selection algorithm and an attention-aware stealthiness loss function to generate stealthy AEs. Extensive evaluations on five commercial ASR APIs and three widely-used voice assistants demonstrate that our method significantly outperforms state-of-the-art techniques in both effectiveness and stealthiness. Notably, in a user study involving 200 participants, 55.6\% of participants perceived our physical adversarial examples as benign audio, which is an improvement of over 20\% compared to existing methods.

Social Aspects · Safety

Jinjie Shen, Yaxiong Wang, Yujiao Wu, Lechao Cheng, Tianrui Hui, Nan Pu, Zhihui Li, Zhun Zhong

The rapid rise of generative AI has made multimodal fake news increasingly realistic and pervasive, posing severe threats to public trust and social stability. Existing detection methods rely heavily on manipulation-specific models and large-scale labeled data, resulting in poor generalization to emerging manipulation types. We observed that the essence of manipulated misinformation lies in its intrinsic conflicts, i.e., semantic or physical inconsistencies either across modalities or with common world knowledge. Inspired by this observation, we propose Conflict-{Oriented REasoning (CORE) framework, an effective paradigm that learns to endows multimodal large language models (MLLMs) with explicit conflict-capturing capability. To this end, CORE first constructs the Conflict Attribution Corpus (CAC) with fine-grained annotations of conflict factors and sources, providing essential data support for subsequent conflict perception training. By performing conflict-oriented representation enhancement and reasoning based on CAC, CORE achieves robust and generalizable conflict detection, effectively and rapidly adapting to unseen manipulation types with a few samples or in even zero-shot settings. Extensive experiments demonstrate that CORE surpasses state-of-the-art models by 9.7\%, 14.1\%, and 11.8\% in accuracy on the DGM$^4$, MMFakeBench, and MDSM benchmarks, respectively.