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Applications · Chemistry, Physics, and Earth Sciences

Zhaoxin Yu, Nan Xu, Kun Chen, Jiahao Zhao, Lei Wang, Wenji Mao

With the continuous advancement of reasoning abilities in Large Language Models (LLMs), their application to scientific reasoning tasks has gained significant research attention. Current research primarily emphasizes boosting LLMs' performances on scientific QA benchmarks by training on larger, more comprehensive datasets with extended reasoning chains. However, these approaches neglect the essence of scientific reasoning process -- logicality, which is the rational foundation to ensure the validity of reasoning steps leading to reliable conclusions. In this work, we make the first systematic investigation into the internal logicality underlying LLM scientific reasoning, and develop a scientific logicality enriched methodology, including a set of assessment criteria and data sampling methods for logicality-guided training, to improve the logical faithfulness as well as task performance. Further, we take physics, characterized by its diverse logical structures and formalisms, as an exemplar discipline to practise the above methodology. For data construction, we extract scientific problems from academic literature and sample a high-quality dataset exhibiting strong logicality. Experiments based on three different backbone LLMs reveal that: 1) the training data we constructed can effectively improve the scientific logicality in LLM reasoning; and 2) the enriched scientific logicality plays a critical role in solving scientific problems.

Reinforcement Learning · Deep RL

Pengcheng Jiang, Judith Li, Moonkyung Ryu, Lily Hu, Kun Su, Zhong Yi Wan, Liam Hebert, Hao Peng, Jiawei Han, Dima Kuzmin 等

Many modern retrieval problems are \emph{set-valued}: given a broad intent, the system must return a \emph{collection} of results that optimizes higher-order properties (e.g., diversity, coverage, complementarity, coherence) while staying grounded to a fixed database. Set-valued objectives are inherently non-decomposable and are not captured by existing supervised (query, content) datasets which only prioritize top-1 retrieval. While reinforcement learning (RL) can optimize set-level objectives via interaction, deploying an RL-tuned LLM for fan-out retrieval is prohibitively expensive at query time. Conversely, diffusion-based generative retrieval enables efficient single-pass fan-out in embedding space, but requires objective-aligned training targets. To address these issues, we propose {R4T (Retrieve-for-Train)}, which uses RL \emph{once} as an objective transducer in a three step process: (i) train a fan-out LLM with composite set-level rewards, (ii) synthesize objective-consistent training pairs, and (iii) train a lightweight diffusion retriever to model the conditional distribution of set-valued outputs. Across Polyvore and a music playlist dataset, R4T improves retrieval quality over strong baselines while reducing query-time fan-out latency by an order of magnitude.

Theory · Reinforcement Learning and Planning

Viktor Stein, Adwait Datar, Nihat Ay

Kullback-Leibler divergence (KL) regularization is widely used in reinforcement learning, but it becomes infinite under support mismatch and can degenerate in low-noise limits. Utilizing a unified information-geometric framework we introduce (Kalman)-Wasserstein-based KL analogues by replacing the Fisher–Rao geometry in the dynamical formulation of the KL with transport-based geometries, and we derive closed-form values for common distribution families. These divergences remain finite under support mismatch and yield a geometric interpretation of regularization heuristics used in Kalman ensemble methods. We demonstrate the utility of these divergences in KL-regularized optimal control. In the fully tractable setting of linear time-invariant systems with Gaussian process noise, the classical KL reduces to a quadratic control penalty that becomes singular as process noise vanishes. Our variants remove this singularity and yield well-posed problems. On a double integrator and a cart-pole example, the resulting controls outperform KL-based regularization.

Theory · Game Theory

Tzeh Yuan Neoh, Jannik Peters, Nicholas Teh

We study the problem of fairly allocating indivisible goods to agents in an online setting, where goods arrive sequentially and must be allocated irrevocably. Focusing on the popular fairness notions of envy-freeness, proportionality, and maximin share fairness (and their approximate variants), we investigate how access to future information changes what guarantees are achievable. Without any information, we prove strong impossibility results even for approximate fairness. With normalization information (agents' total values), we provide an algorithm that achieves stronger fairness guarantees than previously known results, and show matching impossibilities for stronger notions. With frequency predictions (value multisets without order), we design a meta-algorithm that lifts a broad class of offline "share-based" guarantees to the online setting, matching the best-known offline bounds. Finally, we provide learning-augmented variants of both models: under noisy totals or noisy frequency predictions, our guarantees are robust and degrade gracefully with the error parameters.

Optimization · Everything Else

Guillaume Houry, Jean Feydy, François-Xavier Vialard

A fundamental challenge in data science is to match disparate point sets with each other. While optimal transport efficiently minimizes point *displacements* under a bijectivity constraint, it is inherently sensitive to rotations. Conversely, minimizing *distortions* via the Gromov-Wasserstein (GW) framework addresses this limitation but introduces a non-convex, computationally demanding optimization problem. In this work, we identify a broad class of distortion penalties that reduce to a simple alignment problem within a lifted feature space. Leveraging this insight, we introduce an iterative GW solver with a linear memory footprint and quadratic (rather than cubic) time complexity. Our method is differentiable, comes with strong theoretical guarantees, and scales to hundreds of thousands of points in minutes. This efficiency unlocks a wide range of geometric applications and enables the exploration of the GW energy landscape, whose local minima encode the symmetries of the matching problem.

Applications · Health / Medicine

Maxence Gélard, Hakim Benkirane, Thomas Pierrot, Guillaume Richard, Paul-Henry Cournède

Oncologists are increasingly relying on multiple modalities to model the complexity of diseases. Within this landscape, transcriptomic and epigenetic data have proven to be particularly instrumental and play an increasingly vital role in clinical applications. However, their integration into multimodal models remains a challenge, especially considering their high dimensionality. In this work, we present a novel bimodal model that jointly learns representations of bulk RNA-seq and DNA methylation leveraging self-supervision from masked language modeling. We leverage an architecture that reduces the memory footprint usually attributed to purely transformer-based models when dealing with long sequences. We demonstrate that the obtained bimodal embeddings can be used to fine-tune cancer-type classification and survival models that achieve state-of-the-art performance compared to unimodal models. Furthermore, we introduce a robust learning framework that maintains downstream task performance despite missing modalities, enhancing the model’s applicability in real-world clinical settings.

Jusheng Zhang, Yijia Fan, Ruiqi Chen, Jing Yang, Ziliang Chen, Yongsen Zheng, Yanxi Chen, Jian Wang, Kwok Yan Lam, Liang Lin 等

Reward shaping can accelerate reinforcement learning, but in sparse-reward \emph{offline} multi-agent RL it is often brittle: dense intrinsic rewards may alter the underlying Markov game, while world-model guidance can amplify model bias. We find that shaping becomes reliable when it is (i) activated only after \emph{statistically validated} learning plateaus and (ii) constrained to \emph{potential-based} shaping, which preserves the task optimum. Motivated by this, we propose \textsc{SOLAR}, a simulate--evaluate--shape framework. A learned world model enables low-cost rollouts to test plateaus; once a plateau is detected, we inject shaping in the form $r+\gamma\Phi(s')-\Phi(s)$ with adaptively updated potentials; and we attenuate shaping using uncertainty-aware throttling in unreliable regions. We provide theoretical analysis on policy invariance and on the deviation of plateau decisions under model error, and establish stability for the resulting two-timescale adaptation. Experiments on sparse-reward offline MARL benchmarks show consistent gains in stability and final performance across dataset qualities.

Applications · Chemistry, Physics, and Earth Sciences

Luca Anthony Thiede, Abdulrahman Aldossary, Andreas Burger, Jorge Campos-Gonzalez-Angulo, Alex Zook, Melisa Alkan, KOHEI NAKAJI, Jérôme F. Gonthier, Taylor Patti, Mohammad Vakili 等

Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled cluster (CC) theory is the most successful method for achieving accuracy beyond DFT and predicting properties that closely align with experiment. It is known as the ``gold standard'' of quantum chemistry. Unfortunately, the high computational cost of CC limits its widespread applicability. In this work, we present the Molecular Orbital Learning Model (MoLe), an equivariant machine learning model that directly predicts CC's core mathematical objects, the excitation amplitudes, from the mean-field Hartree-Fock molecular orbitals as inputs. We test various aspects of our model and demonstrate its very high data efficiency and remarkable out-of-distribution generalization to larger molecules and off-equilibrium geometries, despite being trained only on small equilibrium geometries. Finally, we also examine its ability to reduce the number of cycles required to converge CC calculations. MoLe can set the foundations for high-accuracy wavefunction-based ML architectures to accelerate molecular design and complement force-field approaches.

Jusheng Zhang, Jing Yang, Kaitong Cai, Ziliang Chen, Yongsen Zheng, Kwok Yan Lam, Liang Lin, Keze Wang

Workflow optimization for tool-using LLM agents is often cast as global search over candidate graphs, scored by a scalar metric. This collapses rich, multi-step failure traces into binary outcomes, obscuring recurring failure structure and making refinement inefficient. We reframe optimization as \emph{distributional refinement}: each workflow induces a density over a \textbf{Failure Signature Space} $\mathcal{F}$, and the goal is to minimize its \textbf{Expected Failure Mass}. We propose \textbf{CE-Graph}, which maintains a counterexample pool, estimates dense failure modes, and applies operator-constrained graph edits via a \textbf{Propose-and-Verify} loop with a convergence-aware stopping rule. Across math, code, and QA benchmarks, CE-Graph improves robustness while reducing optimization cost compared to strong workflow-search baselines, suggesting reliability emerges from learning and reshaping failure landscapes rather than merely maximizing aggregate success rates.

General Machine Learning · Everything Else

Zheng He, Danica J Sutherland

Testing conditional independence is a fundamental yet inherently difficult challenge, as controlling Type I error is impossible in general. The recently popular "Model-X" paradigm offers a solution by relying on a perfectly known conditional distribution. In traditional "one-shot" testing regimes, slight deviations from perfect knowledge are sometimes allowable, but existing work in more realistic online settings has required exact adherence to Model-X. We propose a new approach for sequential testing of conditional independence that is far more robust to estimation errors in the conditional distribution. Our method, based on online optimization of the Kernel Conditional Independence statistic, introduces a novel normalization and "truncate-and-shift" calibration strategy to the testing-by-betting paradigm. This framework greatly improves validity with estimated conditionals while still providing high power across high-dimensional synthetic benchmarks and real-world fairness tasks.

Jing Yang, Jusheng Zhang, Keze Wang

Long-tailed multi-label text classification is often treated as a data scarcity problem, addressed by re-sampling or fixed re-weighting. We argue that a central failure mode is \textit{dominant coalition capture}: frequent labels, amplified by spurious co-occurrences, form dominant coalitions that dominate shared representations and gradient allocation during optimization. As a result, rare labels are learned via superficial shortcuts, yielding brittle generalization under distribution shifts. We propose \textbf{NBCG}, a Nash-Bargained Causal Game that reformulates multi-label learning as a cooperative bargaining process among label coalitions. NBCG first leverages Neural Structural Equation Models to learn a directed dependency structure, inducing causally coherent coalitions---rather than random partitions---and coalition-specific communication masks. We then optimize a Nash bargaining objective over coalition utilities relative to an adaptive disagreement point, which serves as a principled credit-allocation mechanism: it adaptively prioritizes under-served coalitions while maintaining a Pareto-efficient trade-off among all players.

Reinforcement Learning · Planning

Axel Benyamine, Julien Grand-Clément, Marek Petrik, Michael Jordan, Alain Oliviero Durmus

In this paper, we propose a general theory of ambiguity-averse MDPs, which treats the uncertain transition probabilities as random variables and evaluates a policy via a risk measure applied to its random return. This ambiguity-averse MDP framework unifies several models of MDPs with epistemic uncertainty for specific choices of risk measures. We extend the concepts of value functions and Bellman operators to our setting. Based on these objects, we establish the consequences of dynamic programming principles in this framework (existence of stationary policies, value and policy iteration algorithms), and we completely characterize law-invariant risk measures compatible with dynamic programming. Our work draws connections among several variants of MDP models and fully delineates what is possible under the dynamic programming paradigm and which risk measures require leaving it.

Deep Learning · Algorithms

Jonas Hübotter, Frederike Lübeck, Lejs Behric, Anton Baumann, Marco Bagatella, Daniel Marta, Ido Hakimi, Idan Shenfeld, Thomas Kleine Buening, Carlos Guestrin 等

Large language models are increasingly post-trained with reinforcement learning in verifiable domains such as code and math. Yet, current methods for reinforcement learning with verifiable rewards (RLVR) learn only from a scalar outcome reward per attempt, creating a severe credit-assignment bottleneck. Many verifiable environments actually provide rich textual feedback, such as runtime errors or judge evaluations, that explain *why* an attempt failed. We formalize this setting as reinforcement learning with rich feedback and introduce **Self-Distillation Policy Optimization** (**SDPO**), which converts tokenized feedback into a dense learning signal without any external teacher or explicit reward model. SDPO treats the current model conditioned on feedback as a self-teacher and distills its feedback-informed next-token predictions back into the policy. In this way, SDPO leverages the model's ability to retrospectively identify its own mistakes in-context. Across scientific reasoning, tool use, and competitive programming on LiveCodeBench v6, SDPO improves sample efficiency and final accuracy over strong RLVR baselines. Notably, SDPO also outperforms baselines in standard RLVR environments that only return scalar feedback by using successful rollouts as implicit feedback for failed attempts. Finally, applying SDPO to individual questions at test time accelerates discovery on difficult binary-reward tasks, achieving the same discovery probability as best-of-k sampling or multi-turn conversations with 3x fewer attempts.

Social Aspects · Safety

Guoxin Lu, Letian Sha, Qing Wang, Peijie Sun, Hao Zhou, Hua Dai, Fu Xiao

The safety alignment of Large Language Models (LLMs) remains vulnerable to Harmful Fine-tuning (HFT). While existing defenses impose constraints on parameters, gradients, or internal representations, we observe that they can be effectively circumvented under persistent HFT. Our analysis traces this failure to the inherent redundancy of the high-dimensional parameter space: attackers exploit optimization trajectories that are orthogonal to defense constraints to restore harmful capabilities while deceptively adhering to safety restrictions. To address this, we propose Safety Bottleneck Regularization (SBR). SBR shifts the defensive focus from the redundant parameter space to the unembedding layer, which serves as a geometric bottleneck. By anchoring the final hidden states of harmful queries to those of the safety-aligned model, SBR enables the model to maintain safe responses even under persistent HFT. Extensive experiments confirm SBR's effectiveness, demonstrating that utilizing just a single safety anchor is sufficient to reduce the Harmful Score to $<$10 while preserving competitive performance on benign downstream tasks. The code is available at https://anonymous.4open.science/r/SBR-F876

Deep Learning · Large Language Models

Yizhou Liu, Ziming Liu, Cengiz Pehlevan, Jeff Gore

Training large language models (LLMs) is computationally expensive, partly because the loss exhibits slow power-law convergence whose origin remains debatable. Through systematic analysis of toy models and empirical evaluation of LLMs, we show that this behavior can arise intrinsically from the use of softmax and cross-entropy. When learning peaked probability distributions, e.g., next-token distributions, these components yield power-law vanishing losses and gradients, creating a fundamental optimization bottleneck. This ultimately leads to power-law time scaling of the loss with a universal exponent of $1/3$. Our results provide a mechanistic explanation for observed neural scaling and suggest new directions for improving LLM training efficiency.

Applications · Time Series

Sijie Xiong, Cheng Tang, Atsushi Shimada

Time series forecasting plays a crucial role in a wide range of real-world applications and has become increasingly complex with the growth of multivariate dimensions and extended historical observations, leading to the prosperity of deep forecasting models. Previous models are hindered by three major challenges: high computational complexity, inefficient token utilization caused by redundancy and scarcity, and temporal distribution shifts resulting from non-stationary dynamics. Inspired by Koopman theory and the success of multilevel encoder–decoder architectures with skip connections, we design an input-dependent Koopman module to decompose time series into Koopman dynamics and residual dynamics. Building upon this formulation, we propose a U-shaped Multilevel Attention module (UMA) that integrates element-wise attention filtering and linear attention, giving rise to KUMA. The input-dependent Koopman operator mitigates the issue of operator mixture and alleviates temporal distribution shifts, while UMA achieves a favorable balance between token redundancy and token scarcity with acceptable computational efficiency. Comprehensive evaluations across 12 benchmark datasets demonstrate that KUMA achieves superior performance compared to existing excellent approaches.

General Machine Learning · Representation Learning

Yang Li, Yuchen Fang, Tingjin Luo

Incomplete multi-view multi-label classification addresses scenarios where views and labels are partially missing. While existing methods treat labels solely as supervision signals, they overlook the semantic structure inherent in partial annotations. We propose Label-Guided Representation Learning (LGRL) that systematically exploits label semantics as structural priors throughout learning. Our framework constructs a semantic-informed mixture prior via learnable category prototypes to guide representation extraction, and introduces category-specific conditional posteriors where prototypes act as Bayesian experts for multi-view fusion. We further derive a principled label-driven information bottleneck objective balancing reconstruction sufficiency with cross-view consistency, enabling category-conditional reasoning. Extensive experimental results demonstrate the effectiveness of LGRL across benchmark datasets as well as real-world applications in sports analytics and medical imaging.

Applications · Health / Medicine

Cuong Van, Trong-Thang Pham, Ngoc-Son Nguyen, Duy Nguyen, Ngan Le

Sparse-view Cone-Beam Computed Tomography reconstruction from limited X-ray projections remains a challenging problem in medical imaging due to the inherent undersampling of fine-grained anatomical details, which correspond to high-frequency components. Conventional CNN-based methods often struggle to recover these fine structures, as they are typically biased toward learning low-frequency information. To address this challenge, this paper presents DuFal (Dual-Frequency-Aware Learning), a novel framework that integrates frequency-domain and spatial-domain processing via a dual-path architecture. The core innovation lies in our High-Local Factorized Fourier Neural Operator, which comprises two complementary branches: a Global High-Frequency Enhanced Fourier Neural Operator that captures global frequency patterns and a Local High-Frequency Enhanced Fourier Neural Operator that processes spatially partitioned patches to preserve spatial locality that might be lost in global frequency analysis. To improve efficiency, we design a Spectral-Channel Factorization scheme that reduces the Fourier Neural Operator parameter count. We also design a Cross-Attention Frequency Fusion module to integrate spatial and frequency features effectively. The fused features are then decoded through a Feature Decoder to produce projection representations, which are subsequently processed through an Intensity Field Decoding pipeline to reconstruct a final Computed Tomography volume. Experimental results on the LUNA16 and ToothFairy datasets demonstrate that DuFal significantly outperforms existing state-of-the-art methods in preserving high-frequency anatomical features, particularly under extremely sparse-view settings.

Yuchen Fang, Zhiming Liu, Wei Luo, Tingjin Luo, Chenping Hou

Multimodal large language models (MLLMs) frequently suffer from object hallucinations, yet the visual perceptual mechanism underlying this failure remains poorly understood. In this work, we reveal that hallucinations are strongly associated with a human-like attention distraction phenomenon, where humans under divided focus experience degraded visual clarity and produce inaccurate descriptions, while in models the same mechanism manifests as spatial inconsistency in multi-head attention and temporal fading of attention to image tokens during decoding. We further provide theoretical insights that attention dispersion increases model complexity and degrades classification generalization. Motivated by these findings, we propose an Attention-Focused Approach for Improved Image Perception (AFIP), which corrects attention distraction via cross-head attention enrichment and reinforces visual grounding through dynamic historical attention enhancement. Extensive experiments on multiple benchmarks and models validate the effectiveness of AFIP without additional training.

Deep Learning · Generative Models and Autoencoders

Pablo Acuaviva, Aram Davtyan, Mariam Hassan, Sebastian Stapf, Ahmad Rahimi, Alexandre Alahi, Paolo Favaro

Large language models (LLMs) have demonstrated that large-scale pretraining enables systems to adapt rapidly to new problems with little supervision in the language domain. This success, however, has not translated as effectively to the visual domain, where models, including LLMs, continue to struggle with compositional understanding, sample efficiency, and general-purpose problem-solving. We investigate Video Diffusion Models (VDMs) as a promising direction for bridging this gap. Pretraining on spatiotemporal data endows these models with strong inductive biases for structure and dynamics, which we hypothesize can support broad task adaptability. To test this, we design a controlled evaluation in which both a pretrained LLM and a pretrained VDM are equipped with lightweight adapters and presented with tasks in their natural modalities. Across benchmarks including ARC-AGI, ConceptARC, visual games, route planning, and cellular automata, VDMs demonstrate higher data efficiency than their language counterparts. Taken together, our results indicate that video pretraining offers inductive biases that support progress toward visual foundation models.