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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.

General Machine Learning · Representation Learning

Di Hong, Dazhong Rong, Yueming Wang

Recent work has shown that brain-aligned visual representations can emerge even in randomly initialized, high-dimensional neural networks, suggesting that cortical representations may be discovered rather than fully learned through task optimization. However, how such latent brain-relevant representations are stabilized and refined during development remains unclear. Motivated by this perspective and by neuroscientific evidence of activity-dependent synaptic pruning, we study how brain-aligned representations can emerge and be refined from high-dimensional unsupervised spiking systems. We propose a biologically grounded deep spiking neural network (SNN) that integrates unsupervised learning with developmental pruning dynamics. Starting from an overcomplete spiking architecture, the model self-organizes through sensory-driven activity while selectively eliminating weak or redundant synapses, progressively yielding compact and informative representations. Without using labels, the resulting network forms hierarchical visual representations that strongly align with neural responses across multiple areas of the mouse and macaque visual cortex, outperforming supervised and unsupervised ANN and SNN baselines. Synaptic pruning consistently enhances this alignment and further improves robustness under noisy and few-shot recognition settings. By unifying high-dimensional unsupervised spiking representations with activity-dependent synaptic pruning, this work provides a computational account of developmental refinement in visual cortex and bridges recent findings on emergent brain alignment in random networks with biologically grounded models of representation learning and structure formation.

Reinforcement Learning · Deep RL

Sanghyeob Song, Donghyeok Lee, Jinsik Kim, Sungroh Yoon

For reinforcement learning in data-scarce domains like real-world robotics, intensive data reuse enhances efficiency but induces overfitting. While prior works focus on critic bias, representation-level instability in Self-Predictive Learning (SPL) under high Update-to-Data (UTD) regimes remains underexplored. To bridge this gap, we propose Robust Representation via Redundancy Reduction (R2R2), a regularization method within SPL. We theoretically identify that standard zero-centering conflicts with SPL's spectral properties and design a non-centered objective accordingly. We verify R2R2 on SPL-native algorithms like TD7. Furthermore, to demonstrate its orthogonality to prior advancements, we extend the state-of-the-art SimbaV2—which originally lacks SPL—by integrating a tailored SPL module, termed SimbaV2-SPL. Experiments across 11 continuous control tasks confirm that R2R2 effectively mitigates overfitting; specifically, at a UTD ratio of 20, it improves TD7 by $\sim$22\% and provides additional gains on top of SimbaV2-SPL, which itself establishes a new state-of-the-art.

Deep Learning · Large Language Models

Ved Sirdeshmukh, Marc Wetter

Real-world requests to AI agents are fundamentally underspecified. Natural human communication relies on shared context and unstated constraints that speakers expect listeners to infer. Current agentic benchmarks test explicit instruction-following but fail to evaluate whether agents can reason about implicit requirements spanning accessibility needs, privacy boundaries, catastrophic risks, and contextual constraints. We present **Implicit Intelligence**, an evaluation framework testing whether AI agents can move beyond prompt-following to become genuine goal-fulfillers, paired with **Agent-as-a-World (AaW)**, a harness where interactive worlds are defined in human-readable YAML files and simulated by language models. Our scenarios feature apparent simplicity in user requests, hidden complexity in correct solutions, and discoverability of constraints through environmental exploration. Evaluating 16 frontier and open-weight models across 205 scenarios, we find that even the best-performing model achieves only 48.3% scenario pass rate, revealing substantial room for improvement in bridging the gap between literal instruction-following and human-like contextual reasoning.

General Machine Learning · Representation Learning

Shuyu Cao, Chongshou Li, Jie Xu, Tianrui Li, Na Zhao

3D hierarchical semantic segmentation (3DHS) is crucial for embodied intelligence that demands the coarse-to-fine grained and multi-hierarchy understanding of 3D scenes. 3DHS tasks can be addressed by multi-label learning, but facing two issues: I) learning multiple labels for each point with a shared model can lead to multi-hierarchy conflicts in cross-hierarchy optimization, and II) the class imbalance issue is inevitable across multiple hierarchies of 3D scenes, making the model easily be dominated by major classes. To address these issues, we propose a novel multi-label learning with contrastive cluster self-supervision framework for 3DHS. Specifically, we propose a late-decoupled multi-label learning 3DHS network which employs decoupled decoders with the coarse-to-fine hierarchical consistency guidance. This late-decoupled model architecture can mitigate the underfitting and overfitting conflicts among multiple hierarchies and also constrain the class imbalance problem within each individual hierarchy. Moreover, we introduce a 3DHS-oriented contrastive cluster self-supervision learning method, which learns cluster-wise point cloud features with contrastive loss and produces self-supervised information to enhance the class-imbalance segmentation. Extensive experiments on multiple datasets and backbones demonstrate that our approach promotes the multi-hierarchy balance and mitigates the class imbalance issue in 3DHS tasks.

General Machine Learning · Representation Learning

Hengzhe Zhang, Qi Chen, Bing Xue, Wolfgang Banzhaf, Mengjie Zhang

Existing symbolic regression approaches primarily focus on learning explicit input-output mappings, often neglecting relational structures among data instances. This paper introduces Contrastive Symbolic Regression (CSR), a feature-construction-based symbolic regression approach that integrates evolutionary feature construction with contrastive learning to shape a representation space where geometric proximity reflects similarity in the target space. CSR employs a contrastive objective that optimizes a linear transformation of constructed features, with a closed-form solution for aligning the feature space with the target space. The constructed features are applied to K-nearest neighbor regression, where we propose an efficient leave-one-out cross-validation (LOOCV) method to address standard LOOCV's computational expense, along with a linear-rank weighted K-nearest neighbor variant for adaptive selection of the neighborhood size and faithful assessment of representation quality during evolution. A determinantal point process-based ensemble selection mechanism further enhances robustness by jointly considering model quality and diversity. Extensive experiments on 58 real-world regression datasets demonstrate that CSR consistently surpasses both traditional symbolic regression and modern machine learning counterparts, highlighting CSR as a promising direction for interpretable and effective regression modeling.

General Machine Learning · Representation Learning

Ferdinand Kapl, Amir Mohammad Karimi Mamaghan, Maximilian Seitzer, Karl Johansson, Carsten Marr, Stefan Bauer, Andrea Dittadi

Compositional generalization, the ability to reason about novel combinations of familiar concepts, is fundamental to human cognition and a critical challenge for machine learning. Object-centric (OC) representations, which encode a scene as a set of objects, are often argued to support such generalization, but systematic evidence in visually rich settings is limited. We introduce a Visual Question Answering benchmark across three controlled visual worlds (CLEVRTex, Super-CLEVR, and MOVi-C) to measure how well vision encoders, with and without object-centric biases, generalize to unseen combinations of object properties. To ensure a fair and comprehensive comparison, we carefully account for training data diversity, sample size, representation size, downstream model capacity, and compute. We use DINOv2 and SigLIP2, two widely used vision encoders, as the foundation models and their OC counterparts. Our key findings reveal that (1) OC approaches are superior in harder compositional generalization settings; (2) original dense representations surpass OC only on easier settings and typically require substantially more downstream compute; and (3) OC models are more sample efficient, achieving stronger generalization with fewer images, whereas dense encoders catch up or surpass them only with sufficient data and diversity. Overall, object-centric representations offer stronger compositional generalization when any one of dataset size, training data diversity, or downstream compute is constrained.

Deep Learning · Large Language Models

Yuchen Zeng, Shuibai Zhang, Wonjun Kang, Shutong Wu, Lynnix Zou, Ying Fan, Heeju Kim, Ziqian Lin, Jungtaek Kim, HYUNG IL KOO 等

Large Reasoning Models (LRMs) are Large Language Models (LLMs) explicitly trained to generate long-form Chain-of-Thoughts (CoTs), achieving impressive success on challenging tasks like math and programming. However, their underlying reasoning "algorithms" remain poorly understood. To investigate this, we propose *ReJump*, which represents a reasoning trace as a visitation order over nodes in a tree of intermediate problem-solving steps. Transitions between nodes, which we term *jumps*, include adjacent moves that capture behaviors such as calculation, and non-adjacent moves that capture behaviors such as backtracking and verification. ReJump enables analyzing LLM reasoning with diverse metrics that quantify exploration, exploitation, overthinking, forgetting, and verification. Using our proposed LLM agent to extract reasoning traces into ReJump format, we evaluate state-of-the-art LRMs on two tasks and find that models with similar accuracy can exhibit distinct reasoning behaviors, while different tasks favor different reasoning styles (e.g., varying balance between exploration and exploitation). To further understand how learning strategies shape reasoning, we use ReJump to compare distilled LRMs with their teachers, CoT-prompted LLMs with LRMs, and to examine reinforcement learning affect reasoning behavior. Finally, we show that ReJump can improve reasoning quality at test time through strategies such as ReJump-guided Best-of-N selection and prompt selection.

Feiyang Wu, Ye Zhao, Anqi Wu

We propose a distributional framework for offline Inverse Reinforcement Learning (IRL) that jointly models uncertainty over reward functions and full distributions of returns. Unlike conventional IRL approaches that recover a deterministic reward estimate or match only expected returns, our method captures richer structure in expert behavior, particularly in learning the reward distribution, by minimizing first-order stochastic dominance (FSD) violations and thus integrating distortion risk measures (DRMs) into policy learning, enabling the recovery of both reward distributions and distribution-aware policies. This formulation is well-suited for behavior analysis and risk-aware imitation learning. Theoretical analysis show that the algorithm converge with $\mathcal{O}(\varepsilon^{-2})$ iteration complexity. Empirical results on synthetic benchmarks, real-world neurobehavioral data, and MuJoCo control tasks demonstrate that our method recovers expressive reward representations and achieves state-of-the-art imitation performance.

Reinforcement Learning · Inverse

Feiyang Wu, Ye Zhao, Anqi Wu

We propose a distributional framework for offline Inverse Reinforcement Learning (IRL) that jointly models uncertainty over reward functions and full distributions of returns. Unlike conventional IRL approaches that recover a deterministic reward estimate or match only expected returns, our method captures richer structure in expert behavior, particularly in learning the reward distribution, by minimizing first-order stochastic dominance (FSD) violations and thus integrating distortion risk measures (DRMs) into policy learning, enabling the recovery of both reward distributions and distribution-aware policies. This formulation is well-suited for behavior analysis and risk-aware imitation learning. Theoretical analysis show that the algorithm converge with $\mathcal{O}(\varepsilon^{-2})$ iteration complexity. Empirical results on synthetic benchmarks, real-world neurobehavioral data, and MuJoCo control tasks demonstrate that our method recovers expressive reward representations and achieves state-of-the-art imitation performance.

Applications · Health / Medicine

Sirui Li, Shuhan Xiao, Mihir Joshi, Ahmed Metwally, Daniel McDuff, Wei Wang, Yuzhe Yang

The rise of large language models (LLMs) has shifted time series analysis from narrow analytics to general-purpose reasoning. Yet, existing benchmarks cover only a small set of health time series modalities and tasks, failing to reflect the diverse domains and extensive temporal dependencies inherent in real-world physiological modeling. To bridge these gaps, we introduce HEARTS (Health Reasoning over Time Series), a unified benchmark for evaluating hierarchical reasoning capabilities of LLMs over general health time series. HEARTS integrates 16 real-world datasets across 12 health domains and 20 signal modalities, and defines a comprehensive taxonomy of 110 tasks grouped into four core capabilities: Perception, Inference, Generation, and Deduction. Evaluating 14 state-of-the-art LLMs on more than 20K test samples reveals intriguing findings. First, LLMs substantially underperform specialized models, and their performance is only weakly related to general reasoning scores. Moreover, LLMs often rely on simple heuristics and struggle with multi-step temporal reasoning. Finally, performance declines with increasing temporal complexity, with similar failure modes within model families, indicating that scaling alone is insufficient. By making these gaps measurable, HEARTS provides a standardized testbed and living benchmark for developing next-generation LLM agents capable of reasoning over diverse health signals.

Applications · Robotics

Xiaoyu Xiong, Kehan Liu, HuiYi Yan, Shengjie Wang, Yang Gao, Tao Du

Traditional robot co-design approaches typically converge to \textit{one} configuration, which do not explore the flexibility from reconfiguration on heterogeneous environments. On the other hand, existing designs for reconfigurable robots require human-designed configurations. We present Learning to Reconfigure, a holistic pipeline for co-designing the configurations and control of reconfigurable robots in heterogeneous locomotion tasks consisting of several sub-tasks. Our pipeline proposes low-level specialized primitives with a high-level scheduler. To jointly optimize configuration design and control, our primitives employ a multi-tail architecture that disentangles these distinct objectives. Building on this, the scheduler learns to dynamically switch configurations based on global task progress. We evaluate our pipeline on locomotion tasks across walking, flying, and swimming, and compare with the state-of-the-art baselines, including single-robot control and multi-morphology co-design algorithms. Quantitative results based on traversal progress show that our pipeline outperforms single-robot baselines by 5.95x average progress. Compared with the reconfiguration-free design given by the co-design algorithms, our robots also exhibit 9.99x progress on average. These results highlight the critical role of configuration adaptation in achieving versatile robotic autonomy in complex worlds.

Applications · Health / Medicine

Wenkang Jiang, Yuhang Liu, Yichao Cai, Erdun Gao, Jiayi Dong, Ehsan Abbasnejad, Lina Yao, Javen Qinfeng Shi

Single-cell perturbation modeling is fundamental for understanding and predicting cellular responses to genetic perturbations. However, existing approaches, from causal representation learning to foundation models, often struggle with an overlooked challenge: gene expression is dominated by perturbation-invariant information, while perturbation-specific signals are intrinsically sparse. As a result, learned representations either entangle invariant and perturbation-specific information, leading to spurious and non-generalizable predictors, or suppress perturbation-specific signals altogether, rendering them ineffective for prediction. To address this, we propose PerturbedVAE, a general framework designed to resolve this signal imbalance. The framework explicitly separates perturbation-specific information from dominant invariant structure and recovers causal representations to effectively utilize such information for prediction. We further provide an identifiability analysis that characterizes the conditions under which sparse perturbation effects can be reliably recovered, thereby clarifying how the framework can be concretely specified under such conditions. Empirically, PerturbedVAE achieves state-of-the-art performance on a widely used benchmark across multiple evaluation settings, yielding significant gains on out-of-distribution combinatorial predictions and uncovering interpretable perturbation-response programs.

Probabilistic Methods · Monte Carlo and Sampling Methods

Sanghyeok Choi, Sarthak Mittal, Víctor Elvira, Jinkyoo Park, Esmeralda S. Whitammer

This paper proposes a synergy of amortised and particle-based methods for sampling from distributions defined by unnormalised density functions. We state a connection between sequential Monte Carlo (SMC) and neural sequential samplers trained by maximum-entropy reinforcement learning (MaxEnt RL), wherein learnt sampling policies and value functions define proposal kernels and twist functions. Exploiting this connection, we introduce an off-policy RL training procedure for the sampler that uses samples from SMC -- using the learnt sampler as a proposal -- as a behaviour policy that better explores the target distribution. We describe techniques for stable joint training of proposals and twist functions and an adaptive weight tempering scheme to reduce training signal variance. Furthermore, building upon past attempts to use experience replay to guide the training of neural samplers, we derive a way to combine historical samples with annealed importance sampling weights within a replay buffer. On synthetic multi-modal targets (in both continuous and discrete spaces) and the Boltzmann distribution of alanine dipeptide conformations, we demonstrate improvements in approximating the true distribution as well as training stability compared to both amortised and Monte Carlo methods.

Zitao Shuai, Zongzhe Xu, David Yang, Wei Wang, Yuzhe Yang

Polysomnography (PSG) provides the gold standard for sleep assessment but suffers from substantial heterogeneity across recording devices and cohorts. There have been growing efforts to build general-purpose foundation models (FMs) for sleep physiology, but lack an in-depth understanding of the pre-training process and scaling patterns that lead to more generalizable sleep FMs. To fill this gap, we curate a massive corpus of 166,500 hours of sleep recordings from nine public sources and establish SleepBench, a comprehensive, fully open-source benchmark. Leveraging SleepBench, we systematically evaluate four families of self-supervised pre-training objectives and uncover three critical findings: (1) existing FMs fail to generalize to missing channels at inference; (2) channel-invariant feature learning is essential for pre-training; and (3) scaling sample size, model capacity, and multi-source data mixture consistently improves downstream performance. With an enhanced pre-training and scaling recipe, we introduce OSF, a family of sleep FMs that achieves state-of-the-art performance across nine datasets on diverse sleep and disease prediction tasks. Further analysis of OSF also reveals intriguing properties in sample efficiency, hierarchical aggregation, and cross-dataset scaling.

Applications · Everything Else

Liang Zhu, Haolin Chen, Lidong Zhao, Xian Wu

While Large Language Models (LLMs) have demonstrated exceptional proficiency in code completion, they typically adhere to a **Hard Completion (HC)** paradigm, compelling the generation of fully concrete code even amidst insufficient context. Our analysis of 3 million real-world interactions exposes the limitations of this strategy: 61% of the generated suggestions were either edited after acceptance or rejected despite exhibiting over 80% similarity to the user's subsequent code, suggesting that models frequently make erroneous predictions at specific token positions. Motivated by this observation, we propose **Adaptive Placeholder Completion (APC)**, a collaborative framework that extends HC by strategically outputting explicit placeholders at high-entropy positions, allowing users to fill directly via IDE navigation. Theoretically, we formulate code completion as a cost-minimization problem under uncertainty. Premised on the observation that filling placeholders incurs lower cost than correcting errors, we prove the existence of a critical entropy threshold above which APC achieves strictly lower expected cost than HC. We instantiate this framework by constructing training data from filtered real-world edit logs and design a cost-based reward function for reinforcement learning. Extensive evaluations across 1.5B--14B parameter models demonstrate that APC reduces expected editing costs from 19% to 50% while preserving standard HC performance. Our work provides both a theoretical foundation and a practical training framework for uncertainty-aware code completion, demonstrating that adaptive abstention can be learned end-to-end without sacrificing conventional completion quality.

Social Aspects · Fairness

Giovani Valdrighi, Isabel Valera, Marcos M. Raimundo

Long-term fairness algorithms aim to satisfy fairness beyond static and short-term notions by accounting for the dynamics between decision-making policies and population behavior. Most previous approaches evaluate performance and fairness measures from observable features and a label, which is assumed to be fully observed. However, in scenarios such as hiring or lending, the labels (e.g., ability to repay the loan) are _selective labels_ as they are only revealed based on positive decisions (e.g., when a loan is granted). In this paper, we study long-term fairness in the selective labels setting, and analytically show that naive solutions do not guarantee fairness. To address this gap, we then introduce a novel framework that leverages both the observed data and a label predictor model to estimate the true fairness measure value by decomposing it into the observed fairness and bias from label predictions. This allows us to derive the sufficient conditions to satisfy true fairness from observable quantities by using the confidence in the predictor model. Finally, we rely on our theoretical results to propose a novel reinforcement learning algorithm for effective long-term fair decision-making with selective labels. In semisynthetic environments, the proposed algorithm reached comparable fairness and performance to an agent with oracle access to the true labels.

Deep Learning · Robustness

Sara Taheri, Majid Zamani

The growing use of machine learning in safety-critical settings heightens vulnerability to *adversarial attacks*. Existing defense mechanisms typically either lack formal guarantees or depend on restrictive assumptions about the model family, the threat model, or the poisoning budget, and many only offer point-wise certification. Importantly, they often overlook the inherent stochasticity of modern training pipelines, which undermines their practical reliability. We introduce a probabilistic framework that views gradient-based training as a *discrete-time stochastic dynamical system* and formulates poisoning robustness as a safety verification task. Leveraging *barrier certificates* (BCs), we derive sufficient conditions to probabilistically certify a robust radius against worst-case ${\ell}_p$-bounded poisoning, guaranteeing that the final model parameters remain within a safe set. For tractable computation, we represent BCs with neural networks and obtain *probably approximately correct* (PAC) guarantees through a *scenario convex problem*. Our method identifies the largest certified radius for which the trained model is probabilistically accurate with a specified confidence level. Experiments on MNIST, SVHN, and CIFAR-10 show that our framework offers formal robustness guarantees under stochastic training, while being model-agnostic and not requiring prior knowledge of the attack strategy.