论文检索

Applications · Robotics

Lingxuan Wu, Zijian Zhu, Lizhong Wang, Chengyang Ying, Huayu Chen, Xiao Yang, Fangming Liu, Jun Zhu

Diffusion policies have achieved remarkable success in robotic manipulation, yet they often fail to satisfy strict physical constraints required for safe deployment. Existing approaches impose safety either prematurely during training or reactively via external guardrails at test time, limiting policy expressivity and overall scalability. We propose Physical safety Alignment for Constrained Trajectories (PACT), a self-evolving post-training framework that projects pretrained diffusion policies onto constraint-feasible regions without accessing demonstration data or task rewards. PACT distills constraint gradients into the diffusion model through a reverse-KL objective with dense supervision across timesteps. It incorporates a curriculum that progressively tightens constraints while maintaining theoretically bounded policy shift and monotone improvement, mitigating the safety-performance trade-off from catastrophic forgetting. On simulated and real-world embodied manipulation benchmarks, PACT significantly reduces safety violations by 31.0% on average while improving task success by 30.7%.

Applications · Chemistry, Physics, and Earth Sciences

Yichen Luo, Peiyu Zhu, Dongxiao Hu, Jia Wang, Tailin Wu, Dapeng Lan, Yu Liu, Zhibo Pang

While Physics-Informed Neural Networks (PINNs) are powerful for solving Partial Differential Equations (PDEs), their training is often paralyzed by gradient pathology. The gradients from PDE residuals and boundary constraints oppose each other, trapping the model in local minima. Current solutions, such as adaptive weighting or hard constraints, either fail to fundamentally resolve this ill-conditioning or are limited to simple geometries. In this study, we systematically analyzed the causes of this gradient pathology from the perspectives of loss landscapes and optimization dynamics. Based on the obtained conclusion, we propose Constraint-Aligned loss with Manifold Lifting (CAML). By reformulating all zeroth-order terms into aligned constraints, our method effectively mitigates gradient conflicts. In addition, we introduce a delay factor to help the optimizer skip the high-curvature area. Experiments demonstrate that our CAML significantly enhances numerical stability and efficiency in problems with composite boundary conditions. Our code is open-sourced on \href{https://anonymous.4open.science/r/CAML-2F81}{Anonymous Repository}.

Applications · Time Series

Md Asif Bin Syed, Md Younus Ahamed, Azmine Toushik Wasi

Time series foundation models (TSFMs) have demonstrated strong performance on established benchmarks such as GIFT-Eval, Monash, and TSFM-Bench. However, these benchmarks pool datasets from many domains with uneven representation, which can obscure performance within specific application areas such as healthcare, finance, nature, retail, and transport. The necessity for domain-specific evaluation arises from the inherent structural diversity of time series data: clinical records often feature irregular sampling and informative missingness; financial sequences are characterized by high noise and stochastic trajectories; and environmental data, such as energy and weather, are governed by deterministic physical laws and strong seasonal hierarchies. Motivated by this heterogeneity, **we argue that TSFMs require explicit domain-specific benchmarks** so practitioners can reliably assess a model's utility within their own application area. This is because cross-domain differences in data generation, sampling irregularity, and nonstationarity under concept drift fundamentally shape forecasting difficulty and failure modes. As a result, strong performance on aggregated leaderboards may not translate to reliable deployment within a specific domain. To test this, we evaluated seven TSFMs across 72 datasets from six domains (healthcare, finance, energy, nature, transport, and retail) and found substantial cross-domain variability. These findings confirm that global benchmark scores can be misleading and that domain-aware evaluations are essential for trustworthy TSFM selection.

Theory · Everything Else

Behrooz Tahmasebi, Melanie Weber

Dynamical systems model trajectory data generated by an underlying fixed dynamics, with applications ranging from biological systems to flows in physics. The identification problem concerns recovering the parameters of a system from observed trajectories. In many scientific settings, however, dynamical systems are not generic and instead exhibit symmetries imposed by physical laws, formalized as equivariance with respect to a group action. In this work, we study \emph{adaptive symmetry discovery} for dynamical system identification and address how a system can be identified from a single trajectory when it is equivariant with respect to an unknown symmetry group. To this end, we first show that for known symmetries, the system can be identified from a significantly shorter single trajectory than in the generic setting, and we precisely characterize this improvement. We then consider the automatic symmetry discovery setting, proposing a method to learn the symmetry group directly from a single trajectory and incorporate it into the identification procedure, achieving the same optimal trajectory length as in the known-symmetry case. Our analysis relies on tools from group representation theory and the expander properties of Cayley graphs, and may be of independent interest for the study of symmetries in dynamical systems.

Applications · Everything Else

Aurelien Ghiglino, Daniel Elenius, Anirban Roy, Ramneet Kaur, Manoj Acharya, Colin Samplawski, Brian Matejek, Susmit Jha, Juan Alonso, Adam Cobb

In this paper, we generate conceptual engineering designs of electric vertical take-off and landing (eVTOL) aircraft. We follow the paradigm of simulation-based inference (SBI), whereby we look to learn a posterior distribution over the full eVTOL design space. To learn this distribution, we must sample over discrete aircraft configurations (topologies) and their corresponding set of continuous parameters. Therefore, we introduce a hierarchical probabilistic model consisting of two diffusion models. The first model leverages recent work on Riemannian Diffusion Language Modeling (RDLM) and Unified World Models (UWMs) to enable us to sample topologies from a discrete and continuous space. For the second model we introduce a masked diffusion approach to sample the corresponding parameters conditioned on the topology. We show our approach successfully rediscovers known trends and captures governing physical laws in aircraft design.

Applications · Language, Speech and Dialog

William Chen, Prem Seetharaman, Rithesh Kumar, Oriol Nieto, Shinji Watanabe, Justin Salamon, Zeyu Jin

Despite recent breakthroughs, audio foundation models struggle in processing complex multi-source acoustic scenes. We refer to this challenging domain as audio stories, which can have multiple speakers and background/foreground sound effects. Compared to traditional audio processing tasks, audio stories introduce new layers of semantic, temporal, and physical complexity. To address this challenge, we propose AudioChat, a framework for developing audio foundation models that can generate, edit, and understand audio stories. AudioChat introduces a new paradigm in which LLM-based toolcalling agents simulate interactions between users and the system, and these simulated dialogues are used as training data. We also introduce a novel Audio Transfusion Forcing objective to train the AudioChat model, allowing it to simultaneously decompose high-level instructions via structured chain-of-thought reasoning and perform interactive multi-turn audio understanding/generation. To evaluate generation and editing performance, we develop three new metrics that directly measure task performance instead of relying upon distribution-based scoring. We highly encourage readers to visit our demo to better understand the capabilities of AudioChat: https://audiochat-icml-2026.github.io/.

Probabilistic Methods · Gaussian Processes

Rui-Yang Zhang, Henry Moss, Lachlan Astfalck, Edward Cripps, David Leslie

We introduce a formal active learning methodology for guiding the placement of Lagrangian observers to infer time-dependent vector fields -- a key task in oceanography, marine science, and ocean engineering -- using a physics-informed spatio-temporal Gaussian process surrogate model. The majority of existing placement campaigns either follow standard `space-filling' designs or relatively ad-hoc expert opinions. A key challenge to applying principled active learning in this setting is that Lagrangian observers are continuously advected through the vector field, so they make measurements at different locations and times. It is, therefore, important to consider the likely future trajectories of placed observers to account for the utility of candidate placement locations. To this end, we present BALLAST: Bayesian Active Learning with Look-ahead Amendment for Sea-drifter Trajectories. We observe noticeable benefits of BALLAST-aided sequential observer placement strategies on both synthetic and high-fidelity ocean current models. In addition, we developed a novel GP inference method -- the Vanilla SPDE Exchange (VaSE) -- to boost the GP posterior sampling efficiency, which is also of independent interest.

Applications · Chemistry, Physics, and Earth Sciences

Yuxing Wang, Wenyi Zhang, Yilong Zou, Jing Huang

Computational identification of lipid-binding proteins is critical for both fundamental research and therapeutic development. Existing models are typically trained in a fully supervised manner, treating unlabeled samples as negatives. However, missing evidence does not imply non-binding, leading to systematic false negatives. Pocket-level lipid-binding prediction also remains underexplored compared to residue- or sequence-level approaches. To bridge these gaps, we present **LipoPU**, a pocket-centric predictor that formulates lipid-binding learning under a ranking-based positive-unlabeled objective, and supports both binary lipid-binding detection and multi-label lipid category prediction. LipoPU learns an attention-based pocket representation that is robust to ambiguous pocket definitions while providing residue-level interpretability. Experiments show consistent gains over supervised baselines and prior pocket-level work, and a structural case study recovers a literature-supported allosteric lipid-binding pocket while highlighting biologically informative residues.

Applications · Chemistry, Physics, and Earth Sciences

Xiaohan Qin, Wenjie Du, Yang Wang

Identifying molecular structures from spectral data is essential for early-stage chemical analysis, yet it remains a difficult task due to the imbalance in functional group distributions. Current methods often overfit to prevalent groups while neglecting underrepresented ones, failing to capture key dependencies between functional groups. This highlights the need for a unified approach that addresses both data imbalance and structural constraints. In this work, we present SymSpectra, a Symmetric Conditional Information Bottleneck (SCIB) framework designed to seamlessly integrate multi-modal Spectra features. Our model employs the SCIB framework to fuse multi-modal spectroscopic data into a unified representation, effectively preserving discriminative signals while mitigating redundancy. To enhance robustness against data imbalance, we incorporate conditional mutual information into the training objective, increasing the model’s sensitivity to rare functional groups and challenging molecular cases. Additionally, a specialized module captures the dependencies among functional groups, improving both prediction accuracy and chemically meaningful interpretability. Experiments on multimodal spectral datasets demonstrate that SymSpectra significantly outperforms state-of-the-art methods, achieving an F1-score of 0.970 in substructure classification. More importantly, SymSpectra consistently outperforms baselines under various imbalanced scenarios, exhibiting superior robustness and generalizability, which may help advance the automation of chemical discovery. Our code can be found at https://anonymous.4open.science/r/SymSpectra-0017.

Applications · Chemistry, Physics, and Earth Sciences

Sihan Wang, Wenjie Du, Yang Wang

In the AI4Chemistry scenario, utilizing heterogeneous data at different fidelity levels is a common and core issue. High-fidelity data is accurate but scarce, while low-fidelity data is abundant but biased. Traditional multi-fidelity methods typically identify cross-fidelity biases based on paired samples under different fidelity labels. However, due to the mismatch in dataset input distribution and the complexity of the biases themselves, these methods are difficult to implement in real-world scientific environments. To address this, we propose a trusted information subset decomposition framework that can efficiently utilize multi-fidelity data without requiring paired samples. Multi-fidelity label supervision is decomposed into three complementary subsets: a trusted information subset based on the absolute value of high-fidelity labels; a trusted subset that captures the reliability of the high-fidelity and medium-fidelity label intervals through adaptive constraints; and an ordered trusted subset representing the numerical relationships within the same fidelity level. These subsets are then integrated into a unified end-to-end model, enabling the reasonable utilization of medium- and low-fidelity information. Extensive experiments on various molecular and material property benchmarks demonstrate that our method consistently outperforms state-of-the-art multifidelity and singlefidelity baseline methods, and exhibits good robustness under real-world unpaired multifidelity conditions.

Deep Learning · Large Language Models

Haocheng Xia, Mihir Pamnani, Hanxi Fang, Supawit Chockchowwat, Yongjoo Park

Key-value (KV) caching accelerates inference of large language models (LLMs) by reusing past computations for generated tokens. Its importance becomes even greater in long-context applications such as retrieval-augmented generation (RAG) and in-context learning (ICL). However, conventional KV caching embeds positional information directly into the cache, limiting its reusability. Existing solutions either restrict reuse to prefixes or require expensive memory materialization for positional re-encoding. We introduce LazyAttention, a novel attention mechanism that kernelizes deferred positional encoding to enable zero-copy, position-agnostic KV reuse. By adjusting positional encoding within attention kernels on-the-fly, LazyAttention resolves the materialization bottleneck, allowing a single physical KV copy to serve multiple logical requests at arbitrary positions. Leveraging attention kernels tailored for prefilling and decoding, our system achieves significant efficiency improvements: under skewed document distributions, it reduces time-to-first-token (TTFT) by 1.37× and increases inference throughput by 1.40× compared to the state-of-the-art Block Attention, while maintaining comparable output quality.

Applications · Chemistry, Physics, and Earth Sciences

Badr MOUFAD, Albina Ilina, Hai Victor Habi, Salem Lahlou, Yazid Janati, HAGIT MESSER, Eric Moulines

Commercial Microwave Links (CMLs) offer dense spatial coverage for rainfall sensing but produce path-integrated measurements that make accurate ground-level reconstruction challenging. Existing methods typically oversimplify CMLs as point sensors and neglect the physical power-law relating rainfall to signal attenuation, resulting in degraded performance under heterogeneous precipitation. In this work, we view rain field reconstruction as a Bayesian inverse problem with Diffusion Models (DMs) as high-fidelity spatial priors. We show that diffusion models better preserve key rainfall statistics compared to censored Gaussian processes. Framing rainfall estimation as a Bayesian inverse problem with a DM prior enables training-free posterior sampling using a broad family of methods, including Plug-and-Play, Sequential Monte Carlo, and Replica Exchange methods. Experiments on synthetic and real-world datasets demonstrate consistent improvements over established CML-based reconstruction baselines.

Applications · Everything Else

Yao Lai, Xuyuan Xiong, Zeyue Xue, Guojin Chen, Jing Wang, Xihui Liu, Rui Zhang, Robert Mullins, Bei Yu, Ping Luo

In semiconductor manufacturing, lithography projects circuit layouts onto silicon wafers through an optical mask. As circuit features shrink below the wavelength of light, optical diffraction causes the printed patterns to deviate from their intended layouts. Inverse Lithography Technology (ILT) addresses this challenge by generating optimized masks that enhance the fidelity of pattern transfer onto wafers. While ILT resembles an image synthesis task, its reliance on explicit physical metrics for mask evaluation limits the applicability of existing generative models. We introduce LithoGRPO, an ILT framework that integrates the flow‑matching paradigm with GRPO‑based reinforcement learning (RL) fine‑tuning, enabling efficient exploration of diverse masks for a given target layout. Unlike purely generative or optimization‑based approaches, RL in LithoGRPO exploits the explicitly defined, physics‑based reward function of ILT, enabling optimization under complex, process‑aware constraints. To the best of our knowledge, this is the first framework that unifies flow matching and RL for mask optimization. To improve RL sampling efficiency, we propose a fast shot-counting algorithm for manufacturability evaluation, achieving over 130× speedup while preserving the mask ranking of the traditional shot-count metric. Extensive experiments demonstrate that LithoGRPO achieves state‑of‑the‑art performance over both optimization‑based and learning‑based methods, while maintaining efficient mask generation.

Applications · Language, Speech and Dialog

Harshvardhan Takawale, Nirupam Roy, C. Phillip Brown

Neural acoustic fields often model time-domain impulse responses, which struggle to capture the frequency-selective wave behaviors that dominate confined, resonant environments. To address this, we propose INFER (Implicit Neural Frequency Response fields), a framework that directly learns continuous, complex-valued frequency response fields. Unlike prior time-domain methods, our frequency-first approach enables three key innovations: (1) end-to-end learning of frequency-specific attenuation and phase delay in 3D space; (2) a physics-based Kramers–Kronig consistency constraint that causally regularizes attenuation and phase delay; and (3) perceptual and hardware-aware spectral supervision that prioritizes critical auditory bands. We evaluate INFER across diverse settings, ranging from standard room-scale benchmarks (MeshRIR, RAF) to challenging, highly reverberant environments like real car cabins. Our approach significantly outperforms time- and hybrid-domain baselines, reducing average magnitude and phase reconstruction errors by over 39\% and 51\%, respectively, demonstrating state-of-the-art accuracy in modeling complex acoustic spaces.

General Machine Learning · Sequential, Network, and Time Series Modeling

Dimitra Maoutsa

How can we learn the laws underlying the dynamics of stochastic systems when their trajectories are sampled sparsely in time? Existing methods either require temporally resolved high-frequency observations, or rely on geometric arguments that apply only to conservative systems, limiting the range of dynamics they can recover. Here, we present a new framework that reconciles these two perspectives by reformulating inference as a stochastic control problem. Our method uses geometry-driven path augmentation, guided by structure in the system’s invariant density to reconstruct likely trajectories and infer the underlying dynamics without assuming specific parametric models. Applied to overdamped Langevin systems, our approach accurately recovers stochastic dynamics even from severely undersampled data, outperforming existing methods in synthetic benchmarks. This work demonstrates the effectiveness of incorporating geometric inductive biases into stochastic system identification methods, with broad applications across physics, biology, and control.

Deep Learning · Generative Models and Autoencoders

Ziyun Li, Huancheng Hu, Soon Hoe Lim, Xuyu Li, Fei Gao, Enmao Diao, ZEZHEN DING, Michalis Vazirgiannis, Henrik Boström

Flow-based generative models can be viewed through a physics lens: sampling transports a particle from noise to data by integrating a time-varying velocity field, and each sample corresponds to a trajectory with its own dynamical effort. Motivated by classical mechanics, we introduce Kinetic Path Energy (KPE), an action-like, per-sample diagnostic that measures the accumulated kinetic effort along an Ordinary Differential Equation (ODE) trajectory. KPE exhibits two robust correspondences: (I) higher KPE predicts stronger semantic fidelity; (II) high-KPE trajectories terminate on low-density manifold frontiers. We further provide theoretical guaranties linking trajectory energy to data density. Paradoxically, this correlation is non-monotonic. At sufficiently high energy, generation can degenerate into memorization. Leveraging the closed-form of empirical flow matching, we show that extreme energies drive trajectories toward near-copies of training examples. This yields a Goldilocks principle and motivates Kinetic Trajectory Shaping (KTS), a training-free two-phase inference strategy that boosts early motion and enforces a late-time soft landing, reducing memorization and improving generation quality across benchmark tasks.

Deep Learning · Everything Else

Yuxuan Chen, Jung Yeon Park, Floor Eijkelboom, Jianke Yang, Jan-Willem van de Meent, Lawson Wong, Robin Walters

Symmetry is fundamental to understanding physical systems and can improve performance and sample efficiency in machine learning. Both pursuits require knowledge of the underlying symmetries in data, yet discovering these symmetries automatically is challenging. We propose LieFlow, a novel framework that reframes symmetry discovery as a distribution learning problem on Lie groups. Instead of searching for the symmetry generators, our approach operates directly in group space, modeling a symmetry distribution over a large hypothesis group $G$. The support of the learned distribution reveals the underlying symmetry group $H \subseteq G$. Unlike previous works, LieFlow can discover both continuous and discrete symmetries within a unified framework, without assuming a fixed Lie algebra basis or a specific distribution over the group elements. Experiments on synthetic 2D and 3D point clouds and ModelNet10 show that LieFlow accurately discovers continuous and discrete subgroups, significantly outperforming a state-of-the-art baseline, LieGAN, in identifying discrete symmetries.

Deep Learning · Everything Else

Xiaotian Liu, Shuyuan Shang, Xiaopeng Wang, Pu Ren, Yaoqing Yang

Neural operators serve as fast, data-driven surrogates for scientific modeling but typically rely on a monolithic, single-pass inference procedure that struggles to resolve high-frequency details, a limitation known as spectral bias. We introduce the Iterative Refinement Neural Operator (IRNO), which augments pre-trained operators with a learned refinement module iteratively applied via fixed-point iteration. IRNO decomposes the prediction into a coarse initialization followed by successive residual corrections, paralleling classical numerical solvers. Under mild assumptions, we establish contraction of the induced operator, ensuring convergence to a unique fixed point. To explicitly target high-frequency errors, we propose a progressive spectral loss that adaptively increases penalty on high-frequency components over refinement steps during training. Across physical systems, IRNO consistently lowers error, with up to 56.05\% improvement on turbulent flow. On Active Matter, spectral analysis reveals that, relative to base operator, the normalized error ratios decrease to 27.72–36.10\% in low-, 5.07–6.68\% in mid-, and 1.48–2.04\% in high-frequencies, remaining stable beyond the trained iteration count.

Deep Learning · Generative Models and Autoencoders

Mathis Gerdes, Miranda C. N. Cheng

A key challenge in normalizing flows is finding expressive invertible scalar bijections. Existing approaches face trade-offs: affine transformations are smooth and analytically invertible but lack expressivity; monotonic splines offer local control but are only piecewise smooth and act on bounded domains; residual flows achieve smoothness but need numerical inversion. We introduce three families of *analytic bijections* that are globally smooth ($C^\infty$), defined on all of $\mathbb{R}$, and analytically invertible in closed form, combining the favorable properties of prior approaches. Beyond serving as drop-in replacements in coupling flows, where they match or exceed spline performance, we develop *radial flows*: a novel architecture using direct parametrization that transforms the radial coordinate while preserving angular direction. Radial flows exhibit exceptional training stability, produce geometrically interpretable transformations, and on targets with radial structure can achieve comparable quality to coupling flows with $1000\times$ fewer parameters. We provide comprehensive evaluation on 1D and 2D benchmarks, and demonstrate applicability to higher-dimensional physics problems through experiments on $\phi^4$ lattice field theory, where our bijections outperform affine baselines and enable problem-specific designs that address mode collapse.

Deep Learning · Generative Models and Autoencoders

Jianming Ma, Qiyue Yang, Yang Zhang, Liyun Yan, Zhanxiang Cao, Yazhou Zhang, Yue Gao

While flow-based generative models have demonstrated strong performance across a wide range of domains, deploying them in safety-critical physical systems remains challenging due to strict constraint requirements. Existing approaches typically enforce safety through post-hoc corrections, which incur substantial computational overhead and may distort the learned distribution. We propose PolyFlow, a polytope-constrained flow matching framework that embeds constraints directly into the model and flow dynamics. PolyFlow introduces a discrete-time flow formulation and a projection-free architecture, which eliminate the numeration error and guarantee strict satisfaction of arbitrary polyhedral constraints, without the need for expensive iterative solvers. Experimental results show that PolyFlow achieves zero constraint violation while maintaining high distributional fidelity across a range of planning and control tasks. Compared to state-of-the-art constrained generation baselines, PolyFlow significantly reduces inference latency and demonstrates a favorable trade-off between safety, efficiency, and generative quality.