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Probabilistic Methods · Everything Else

Matteo Gätzner, Johannes Kirschner

We present a principled framework for uncertainty quantification in computed tomography (CT) reconstruction. Based on the sequential likelihood mixing framework (Kirschner et al., 2025), we establish the first confidence regions with theoretical coverage guarantees for deep learning-based CT reconstructions. In particular, we consider a realistic forward model following the Beer-Lambert law, i.e., a log-linear forward model with Poisson noise, closely reflecting clinical and scientific imaging conditions. The framework is general and applies to both classical algorithms and deep learning reconstruction methods, including U-Nets, U-Net ensembles, and generative Diffusion models. Empirically, we demonstrate that deep reconstruction methods yield substantially tighter confidence regions than classical reconstructions, without sacrificing theoretical coverage guarantees. Our approach allows the detection of hallucinations in reconstructed images and provides interpretable visualizations of confidence regions. This establishes deep models not only as powerful estimators, but also as reliable tools for uncertainty-aware medical imaging.

Deep Learning · Large Language Models

Ruihan Yang, Fanghua Ye, Xiang Wei, Ruoqing Zhao, Kang Luo, Xinbo Xu, Bo Zhao, Ruotian Ma, Shanyi Wang, Zhaopeng Tu 等

Large language models (LLMs) are increasingly deployed as autonomous agents for multi-turn decision-making tasks. However, current agents typically rely on fixed cognitive patterns: non-thinking models generate immediate responses, while thinking models engage in deep reasoning uniformly. This rigidity is inefficient for long-horizon tasks, where cognitive demands vary significantly from step to step, with some requiring strategic planning and others only routine execution. In this paper, we introduce CogRouter, a framework that trains agents to dynamically adapt cognitive depth at each step. Grounded in ACT-R theory, we design four hierarchical cognitive levels ranging from instinctive responses to strategic planning. Our two-stage training approach includes Cognition-aware Supervised Fine-tuning (CogSFT) to instill stable level-specific patterns, and Cognition-aware Policy Optimization (CoPO) for step-level credit assignment via confidence-aware advantage reweighting. The key insight is that appropriate cognitive depth should maximize the confidence of the resulting action. Experiments on ALFWorld and ScienceWorld demonstrate that CogRouter achieves state-of-the-art performance with superior efficiency.

General Machine Learning · Transfer, Multitask and Meta-learning

Yuta Kobayashi, Zilin Jing, Jiayu Yao, Hongseok Namkoong, Shalmali Joshi

Active feature acquisition (AFA) is a sequential decision-making problem where the goal is to improve model performance for test instances by adaptively selecting which features to acquire. In practice, AFA methods often learn from retrospective data with systematic missingness in the features and limited task-specific labels. To address this limitation, we introduce Learning-to-Measure (L2M), which consists of i) reliable uncertainty quantification over unseen tasks, and ii) an uncertainty-guided feature acquisition agent that maximizes conditional mutual information. We demonstrate an autoregressive pre-training approach that underpins reliable uncertainty quantification and acquisition for tasks with arbitrary missingness. L2M operates directly on datasets with retrospective missingness and performs the task in-context, eliminating per-task retraining. Across synthetic and real-world tabular benchmarks, L2M matches or surpasses task-specific baselines, particularly under scarce labels and high missingness.

Deep Learning · Graph Neural Networks

Xuanting Xie, Zhaochen Guo, Bingheng Li, Xingtong Yu, Zhifei Liao, zhao kang, Yuan Fang

Chain-of-Thought (CoT) prompting has shown promise in enhancing the reasoning capabilities of large language models (LLMs) on text-attributed graphs (TAGs). This work reframes CoT-based graph learning through the principle of clustering as reasoning, offering a $k$-means interpretation of how iterative reasoning operates over graph-structured data. We observe that existing graph CoT methods rely on disjoint architectures and fixed graph representations, limiting step-by-step semantic-topological interaction and interpretability. To overcome this limitation, we propose a unified framework named KCoT that integrates CoT reasoning with graph representation learning. Our key theoretical result reveals a formal mathematical correspondence between a Transformer block and the $k$-means algorithm, allowing reasoning to be interpreted as iterative assignment and update steps. Based on this insight, we introduce a Semantic Discriminating Prompt that explicitly formulates these steps as structured CoT reasoning, together with a structure-grounded alignment strategy to fuse topological priors with evolving thought-conditioned representations. Experiments on standard benchmarks demonstrate consistent improvements over state-of-the-art methods, validating clustering as a principled mechanism for CoT-based graph learning.

General Machine Learning · Supervised Learning

Wei Liu, Yufei Chen, Jie Shi, Xiaodong Yue

Evidential Deep Learning (EDL) enables trustworthy multi-view classification, yet suffers from a critical vulnerability: the Scale Mismatch Problem. We theoretically demonstrate that existing evidential fusion rules erroneously equate logit magnitude with semantic confidence, rendering them susceptible to semantic hijacking by inflated but uninformative views. To resolve this, we propose Scale-Invariant Evidential Fusion (SAEF), a framework utilizing instance-wise standardization to strictly decouple confidence from scale. Instead of relying on magnitude dominance, SAEF aggregates views based on statistical consensus. Theoretically, SAEF guarantees invariance to global scaling and robustness to asymmetric dominance. Experiments on four diverse datasets confirm that SAEF outperforms state-of-the-art baselines in accuracy and robustness to semantic conflicts and noise, ensuring stability against severe scale perturbations.

Deep Learning · Large Language Models

Shuo Yang, Jinda Lu, Chiyu Ma, Kexin Huang, Haoming Meng, Qihui Zhang, Yuyang Liu, Bolin Ding, Guoyin Wang, Li Yuan 等

Reinforcement Learning with Verifiable Rewards (RLVR) has emerged as a central paradigm for scaling LLM reasoning, yet its optimization often suffers from training instability and suboptimal convergence. Through a systematic dissection of the GRPO-based objective, we reveal that the rigid clipping decision inherent to the hard-clipping mechanism is the primary bottleneck. Specifically, we find that many high-value signals lie in the **near-boundary** region just beyond the clipping threshold, and are thus discarded. Motivated by this diagnosis, we propose **Near-boundary Stochastic Rescue (NSR)**, a minimal, plug-and-play modification that stochastically retains these slightly out-of-bound tokens to recover lost signals. While NSR, via stochastic sampling, can be interpreted as inducing an implicit gradient decay in expectation, our ablations reveal that its stochastic, boundary-local rescue mechanism is consistently more effective than deterministic gradient decay. Validated by extensive experiments across model sizes from 7B to 30B and both dense and MoE architectures, as a plug-and-play solution, NSR substantially improves training stability and delivers consistent gains over strong baselines such as DAPO and GSPO.

Deep Learning · Large Language Models

Yifan Yu, Moyan Li, Shaoyuan Xu, Jinmiao Fu, Xinhai Hou, Fan Lai, Bryan Wang

Multi-agent systems (MAS) are increasingly capable of tackling complex real-world tasks, yet their reliance on inter-agent coordination, tool use, and long-horizon reasoning makes error recognition particularly challenging. Minor errors can propagate across agents, escalating into task failures while producing long, intertwined execution trajectories that impose significant costs for both human developers and automated systems to debug and analyze. Our key insight is that, despite surface differences in failure trajectories (e.g., logs), MAS errors often recur with similar structural patterns. This paper presents CORRECT, the first lightweight, training-free framework that leverages an online cache of distilled error schemata to recognize and transfer knowledge of failure structures across new requests. This cache-based reuse allows LLMs to perform targeted error localization at inference time, avoiding the need for expensive retraining while adapting to dynamic MAS deployments in subseconds. To support rigorous study in this domain, we also introduce CORRECT-Error, a large-scale dataset of over 2,000 annotated trajectories collected through a novel error-injection pipeline guided by real-world distributions, and further validated through human evaluation to ensure alignment with natural failure patterns. Experiments across seven diverse MAS applications show that CORRECT improves step-level error localization up to 19.8% over existing advances while at near-zero overhead, substantially narrowing the gap between automated and human-level error recognition.

Applications · Everything Else

Nicolas Huynh, Mihaela van der Schaar

Inferring continuous probability paths from sparse snapshots is a fundamental challenge in domains like single-cell biology, where high-fidelity data acquisition is often destructive and constrained by prohibitive sequencing costs. This motivates the need for active learning strategies to strategically select optimal measurement times. However, designing active learning policies for this setting remains an open problem: the target objects reside on the infinite dimensional Wasserstein space where standard Euclidean metrics are ill-defined, and current interpolation methods lack epistemic uncertainty quantification. We introduce a framework which extends active experimentation to the space of measures. By leveraging Linearized Optimal Transport (LOT), we map distributional snapshots into a tangent space amenable to Gaussian Process modeling, allowing us to construct a tractable probabilistic surrogate for the underlying probability path. This yields a geometric acquisition function that iteratively selects measurement times to minimize uncertainty. Empirical results demonstrate that our strategy outperforms uncertainty-agnostic baselines on both synthetic and real-world datasets.

General Machine Learning · Causality

Shiangyi Lin, Hui Lan, Vasilis Syrgkanis

Traditional instrumental variable (IV) estimators cannot accommodate more treatments than instruments, a limitation that is critical for high-dimensional, unstructured data like clinical treatment pathways. Current practice—applying unsupervised dimension reduction before IV estimation—suffers from substantial omitted treatment bias because the representation learning step ignores the instrument. We propose a novel framework that constructs treatment representations by explicitly incorporating instrumental variables. We prove that this instrument-guided approach ensures the identification of optimal outcome-prediction directions even with limited instruments. Validation on large-scale, semi-synthetic clinical data derived from a major hospital, along with other simulations, shows that our approach significantly outperforms conventional two-stage methods.

Deep Learning · Graph Neural Networks

Zekai Chen, Haodong Lu, Xunkai Li, Henan Sun, Jia Li, Hongchao Qin, Rong-Hua Li, Guoren Wang

Federated graph learning (FGL) enables collaborative training on graph data across multiple clients. With the rise of large language models (LLMs), textual attributes in FGL graphs are gaining attention. Text-attributed graph federated learning (TAG-FGL) improves FGL by explicitly leveraging LLMs to process and integrate these textual features. However, current TAG-FGL methods face three main challenges: \textbf{(1) Overhead.} LLMs for processing long texts incur high token and computation costs. To make TAG-FGL practical, we introduce graph condensation (GC) to reduce computation load, but this choice also brings new issues. \textbf{(2) Suboptimal.} To reduce LLM overhead, we introduce GC into TAG-FGL by compressing multi-hop texts/neighborhoods into a condensed core with fixed LLM surrogates (summaries/embeddings). However, this one-shot condensation is often not client-adaptive, leading to suboptimal performance. \textbf{(3) Interpretability.} LLM-based condensation further introduces a black-box bottleneck: summaries lack faithful attribution and clear grounding to specific source spans, making local inspection and auditing difficult. To address the above issues, we propose \textbf{DANCE}, a new TAG-FGL paradigm with GC. To improve \textbf{suboptimal} performance, DANCE performs round-wise, model-in-the-loop condensation refresh using the latest global model. To enhance \textbf{interpretability}, DANCE preserves provenance by storing locally inspectable evidence packs that trace predictions to selected neighbors and source text spans. Across 8 TAG datasets, DANCE improves accuracy by \textbf{2.33\%} at an \textbf{8\%} condensation ratio, with \textbf{33.42\%} fewer tokens per condensed node than TAG-FGL baselines.

Optimization · Discrete and Combinatorial Optimization

Zhenchao Sun, Shuai Ma, Ping Lu, Chongyang Tao

Graph neural networks have been widely used in Boolean satisfiability (SAT) tasks to learn structural information from SAT formulas. The goal of these studies is to solve SAT instances or to enhance SAT solvers, including tasks such as unsat-core prediction. However, most existing approaches model a SAT formula as a bipartite graph or a directed acyclic graph, which are less expressive in capturing higher-order interactions among literals and clauses. Moreover, these approaches are limited in modeling intrinsic polarity-related properties of SAT, such as the complementary relationship between the positive and negative literals of a variable. To address these limitations, we propose a polarity-aware representation learning framework over clause–literal hypergraphs. We model SAT formulas as clause–literal hypergraphs augmented with a clause incidence graph to capture higher-order structural interactions. We then introduce a polarity-aware decomposed mechanism that separates variable representations into polarity invariant and equivariant components, explicitly modeling the relationship between positive and negative literals, with the resulting literal representations propagated along the hypergraph structure. We further incorporate a polarity-inversion consistency regularization to reinforce polarity-consistent representations during training. Experimental results on multiple SAT datasets demonstrate the effectiveness of the proposed approach.

Applications · Chemistry, Physics, and Earth Sciences

Xingyue Zhang, Yuxuan Bao, Mars Liyao Gao, J. Nathan Kutz

Bridging the gap between data-rich training regimes and observation-sparse deployment conditions remains a central challenge in spatiotemporal field reconstruction, particularly when target domains exhibit distributional shifts, heterogeneous structure, and multi-scale dynamics absent from available training data. We present SENDAI, a hierarchical $\textbf{S}$parse-measurement, $\textbf{E}$fficie$\textbf{N}$t $\textbf{D}$ata $\textbf{A}$ss$\textbf{I}$milation Framework that reconstructs full spatial states from hyper sparse sensor observations by combining simulation-derived priors with learned discrepancy corrections. We demonstrate the performance on satellite remote sensing, reconstructing MODIS (Moderate Resolution Imaging Spectroradiometer) derived vegetation index fields across six globally distributed sites. Using seasonal periods as a proxy for domain shift, the framework consistently outperforms established baselines that require substantially denser observations---SENDAI achieves a maximum SSIM improvement of 185% over traditional baselines and a 36% improvement over recent high-frequency-based methods. These gains are particularly pronounced for landscapes with sharp boundaries and sub-seasonal dynamics; more importantly, the framework effectively preserves diagnostically relevant structures---such as field topologies, land cover discontinuities, and spatial gradients. By yielding corrections that are more structurally and spectrally separable, the reconstructed fields are better suited for downstream inference of indirectly observed variables. The results therefore highlight a lightweight and operationally viable framework for sparse-measurement reconstruction that is applicable to physically grounded inference, resource-limited deployment, and real-time monitor and control.

Applications · Time Series

Wuqing Yu, Weichen Guo, Jian Zhou, Shuyu Luo, Jiacai Zhang

While iTransformer pioneered general inter-variate dependency (IVD) modeling in Transformers for multivariate time series forecasting (MTSF), subsequent research on such universal paradigms has been surprisingly scarce. Through comprehensive analysis, we identify a critical structural inconsistency in Variate Transformers (exemplified by iTransformer): typically capturing inter-variate dependencies via shallow self-attention layers while neglecting the critical requirement for deep-layer IVD modeling, which causes dependency information loss and difficulties in model optimization. To address these limitations, we propose CGTFra, as a general Graph Transformer framework. Specifically, we reconsider existing timestamp-based modeling and introduce a frequency-domain masking and resampling method for periodicity preservation, which serves as a general strategy for input feature enhancement and a substitute for timestamp embeddings. Additionally, CGTFra promotes consistent IVD modeling from two perspectives. Initially, a dynamic graph learning framework is integrated into Transformers to explicitly model IVD in deep network layer. Furthermore, grounded in the Information Bottleneck principle, we further propose a consistency-constrained alignment to learn more robust IVD and temporal feature representations. These three core design philosophies of CGTFra can be integrated into any existing Variate Transformer-based framework, and CGTFra achieves superior predictive performance across 13 long- and short-term datasets with high computational efficiency and desirable interpretability. Code is available at https://anonymous.4open.science/r/CGTFra.

Optimization · Discrete and Combinatorial Optimization

Zhinan Hou, Xingchen Li, Yankai Zhang, Tianxun Li, Keyou You

Efficient branching policies are essential for accelerating Mixed Integer Linear Programming (MILP) solvers. Their design has long relied on hand-crafted heuristics, and now machine learning has emerged as a promising paradigm to automate this process. However, existing learning-based methods are often hindered by their dependence on expensive expert demonstrations and the gap between training objectives and the solver’s end-to-end performance. In this work, we propose LLM4Branch, a novel framework that leverages Large Language Models (LLMs) to automate the discovery of efficient branching policies. Specifically, the discovered policy is an executable program with a program skeleton generated by the LLM and a parameter vector, which is optimized via a zeroth-order method over a few instances with their end-to-end performance feedback. Extensive experiments on standard MILP benchmarks demonstrate that LLM4Branch establishes a new state-of-the-art among CPU-based methods and achieves performance competitive with advanced GPU-based models.

Social Aspects · Privacy

Eli Chien, Wei-Ning Chen, Pan Li

Zeroth-order optimization has emerged as a promising approach for fine-tuning large language models on domain-specific data, particularly under differential privacy (DP) and memory constraints. While first-order methods have been extensively studied from a privacy perspective, the privacy analysis and algorithmic design for zeroth-order methods remain significantly underexplored. A critical open question concerns hidden-state DP analysis: although convergent privacy bounds are known for first-order methods, it has remained unclear whether similar guarantees can be established for zeroth-order methods. In this work, we provide an affirmative answer by proving a convergent DP bound for zeroth-order optimization. Our analysis generalizes the celebrated privacy amplification-by-iteration framework to the setting of smooth loss functions in zeroth-order optimization. Furthermore, it induces better DP zeroth-order algorithmic designs that are previously unknown to the literature.

Deep Learning · Algorithms

Vincent Roulet, Atish Agarwala

When computing gradients, deep learning training algorithms typically treat the mini-batch as a fundamental unit --- only returning batch-averaged gradients. Computing non-linear statistics of the mini-batch gradient distribution has traditionally been viewed as prohibitively expensive or requiring complex, custom implementations. We challenge this view by demonstrating that sequence-level architectures offer a natural testbed for prototyping algorithms based on per-example gradients. We show that staged programming languages like JAX enable generic manipulations of mini-batch gradient computations. We then build on Dangel et. al. (2019) to derive implementations of specific per-example or per-token operations with negligible computational or memory overhead. Finally, we leverage our findings to re-examine two nonlinear optimization operations. First, we analyze signSGD, showing that the optimal placement of the sign operation is critical to success and can be predicted via a simple signal-to-noise ratio argument. Second, we investigate per-example variations of the Adam preconditioner and find that, contrary to conventional wisdom, optimization is best served when the preconditioner is dominated by the mean squared of the gradient distribution rather than its variance. Overall our work shows that accessible per-example gradient information unlocks new avenues for algorithm analysis and design.

Social Aspects · Safety

Xiaokun Yang, Yesheng Liu, Xin Xiong, Jian Liang, Ran He, Tieniu Tan

Retrieval-Augmented Generation (RAG) augments large language models with external knowledge, which in turn exposes their retrieval corpora to data poisoning risks. However, existing poisoning attacks exhibit limited effectiveness against RAG equipped with a reranker to enhance retrieval quality. Remarkably, this defensive capability requires no adversarial training: a reranker fine-tuned solely on benign, in-domain corpora can effectively filter malicious content. Towards realistic RAG red-teaming, we conclude practical prompt design principles that reveal reranker blind spots. Building on these insights, we introduce the Prompt-Perturbation Poisoning Attack ($\mathbf{P}^3 \mathbf{A}$). $\mathbf{P}^3 \mathbf{A}$ first employs rule-based prompt engineering to craft initial poisoned texts. It then injects subtle character-level perturbations into these texts, which promotes their ranking by the reranker while maintaining their adversarial effectiveness. These perturbations introduce only about 1\% textual change, ensuring the poisoned texts remain natural and readable. Extensive experiments show that $\mathbf{P}^3 \mathbf{A}$ achieves strong attack effectiveness and transferability, even when constrained to poisoning a single document. Code is available in the supplementary material.

Applications · Robotics

Yuanchun Guo, Bingyan Liu

Flow matching Vision-Language-Action (VLA) models promise precise continuous control, but their iterative denoising nature introduces fundamental incompatibilities with real-time robotics: global timestep injection invalidates KV-caching, forcing a choice between slow $O(N^2)$ re-computation or mathematically incorrect cache reuse. We present \textbf{Reflex}, a framework that enables \textit{real-time streaming inference} for flow matching policies by exploiting the \textit{Timestep-Invariance Property}---that perception encoders are functionally independent of the denoising loop. Reflex partitions the attention context into static, sliding, and dynamic regions, enabling $O(1)$ incremental cache updates that guarantee outputs identical to full-batch inference. To ensure stability under continuous high-frequency inference, we introduce \textit{AdaRMSNorm}, an adaptive normalization layer that prevents BFloat16 numerical collapse by gating on flow phase. We further maximize throughput through an \textit{async pipeline} that decouples visual encoding from action generation, combined with \textit{operator fusion} that reduces kernel overhead. On LIBERO and Kinetix benchmarks, Reflex achieves a 2.58$\times$ inference speedup and 50Hz stable streaming, reducing reaction latency by up to 54\% and enabling efficient deployment without performance degradation.

Deep Learning · Generative Models and Autoencoders

Brett Levac, Jon Tamir, Marcelo Pereyra, Julián Tachella

Diffusion models (DMs) are a powerful framework for image generation and restoration. However, existing DMs are primarily trained in a supervised manner by using a large corpus of clean images. This poses fundamental challenges in many real-world scenarios, where acquiring noise-free data is hard or infeasible. While some methods are capable of training DMs using noisy data, they are effective only when the amount of noise is very mild or when additional noise-free data is available. In addition, existing methods for training DMs from incomplete measurements require access to multiple complementary acquisition processes, a significant practical limitation. Here we introduce the first approach for learning DMs for image restoration using only noisy measurement data from a single operator. First, we show that DMs, and more broadly minimum mean squared error denoisers, exhibit a weak form of scale equivariance linking rescaling in signal amplitude to changes in noise intensity. We then leverage this theoretical insight to develop a denoising score-matching strategy that generalizes robustly to noise levels below the training data, thereby enabling the learning of DMs from noisy measurements. For problems involving measurements both noisy and incomplete, we integrate our method with equivariant imaging, a complementary self-supervised learning framework that exploits the inherent invariants of imaging problems. This allows training DMs for image restoration from single-operator noisy measurements. We validate the effectiveness of our approach through extensive experiments on image denoising, demosaicing, inpainting, and MRI reconstruction along with comparisons with the state of the art.

Deep Learning · Large Language Models

Jingwei Zhang, Haoyu LEI, Zijin Feng, Jiacheng Sun, Farzan Farnia

Although diffusion models have revolutionized continuous domains like image synthesis through high quality generations and controllable guidance mechanisms, bringing this controllability to the discrete, sequential nature of text remains an open challenge. Meanwhile, current sampling strategies and guidance methods adjust token likelihoods without capturing the broader semantic landscape, leading to a suboptimal balance between fidelity and diversity. In this work, we introduce a novel training-free Semantic-Aware Kernel Entropy (SAKE) guidance method. Our method computes the order-2 Rényi entropy over a kernel Gram matrix that captures both cross-token semantic interactions and relative token positions. By linearizing this objective in the embedding space, we derive a tractable guidance signal that dynamically adjusts the sampling distribution—flattening it to encourage exploration during redundancy and sharpening it for fidelity when diverse. Empirical experiments demonstrate that our approach achieves a superior Pareto frontier between fidelity and diversity, and improves multi-sample performance on reasoning-intensive tasks, such as code and mathematics generation, compared to temperature scaling and discrete guidance baselines.