论文检索

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.

Reinforcement Learning · Deep RL

Calvin Luo, Chen Sun, shuran song

A promising recipe towards intelligent robotic decision-making is the finetuning of pretrained generative control policies, which can summarize offline experience effectively through behavior cloning, with reinforcement learning techniques to adapt them to online experience. In this work we present Diffusion Filtered Exploration via Ensembles (DF-ExpEnse), an exploration technique that meaningfully improves the quality of online experience collection, thus increasing the sample efficiency of the finetuning procedure. DF-ExpEnse first leverages the multimodal modeling capability of the generative control policy to create an expressive and tractably evaluatable candidate set. Then, it utilizes an ensemble of critics to identify an action with high exploration interest that best balances quality with uncertainty. When instantiated in a parallelized fleet, DF-ExpEnse further utilizes cross-agent communication to facilitate collaborative exploration as a group. As it is only used for online experience collection, DF-ExpEnse can be seamlessly integrated on top of existing techniques that seek to finetune pretrained generative control policies via reinforcement learning. We experimentally validate consistent sample-efficiency benefits when using DF-ExpEnse for exploration over both manipulation and locomotion tasks, compared to default finetuning and alternative action selection schemes.

Applications · Health / Medicine

Ziyue Wang, Linghan Cai, Chang Low, Haofeng Liu, Junde Wu, Jinyu Wang, Rui Wang, Lei Song, Jiang Bian, Jingjing Fu 等

3D CT analysis spans a continuum from low-level perception to high-level clinical understanding. Existing 3D-oriented analysis methods adopt either isolated task-specific modeling or task-agnostic end-to-end paradigms to produce one-hop outputs, impeding the systematic accumulation of perceptual evidence for downstream reasoning. In parallel, recent multimodal large language models (MLLMs) exhibit improved visual perception and can integrate visual and textual information effectively, yet their predominantly 2D-oriented designs fundamentally limit their ability to perceive and analysis volumetric medical data. To bridge this gap, we propose 3DMedAgent, an unified agent that enables 2D MLLMs to perform general 3D CT analysis without 3D-specific fine-tuning. 3DMedAgent coordinates heterogeneous visual and textual tools through a flexible MLLM agent, progressively decomposing complex 3D analysis into tractable subtasks that transition from global to regional views, from 3D volumes to informative 2D slices, and from visual evidence to structured textual representations. Central to this design, 3DMedAgent maintains a long-term structured memory that aggregates intermediate tool outputs and supports query-adaptive, evidence-driven multi-step reasoning. We further introduce the DeepChestVQA benchmark for evaluating unified perception-to-understanding capabilities in 3D thoracic imaging. Experiments across over 40 tasks demonstrate that 3DMedAgent consistently outperforms general, medical, and 3D-specific MLLMs, highlighting a scalable path toward general-purpose 3D clinical assistants. Anonymized code and data are available \href{https://anonymous.4open.science/r/3DMedAgent-D7D7}{here}.

Deep Learning · Theory

Fabiola Ricci, Claudia Merger, Sebastian Goldt

Neural networks trained with gradient-based methods exhibit a strong simplicity bias, learning simpler statistical features of their data before moving to more complex features. In this work, we study this bias from a Fourier perspective, motivated by the approximate translation-invariance and the characteristic power spectra of natural images. We first show experimentally that simple neural networks trained on image classification tasks first rely on amplitude information -- related to pair-wise correlations between pixels -- before exploiting phase information, which encodes edges and higher-order correlations. To explain this phenomenon, we introduce a synthetic data model for translation-invariant inputs that allows precise control over the amplitudes and phases while remaining tractable. We rigorously establish that for isotropic and high-dimensional inputs, classifying them by relying only phase information is a genuinely hard task: online stochastic gradient descent cannot distinguish the structured inputs from noise within $n \ll N^3$ steps, but needs at least $n \gg N^3 \log^2{N}$ steps. In contrast, we prove that for non-isotropic inputs with power-law spectra, the existence of a dominant principal subspace can dramatically accelerate the speed of learning, even if the Fourier amplitudes are shared among classes and do not help with classification. Simulations with two-layer networks trained on textures, and with deep convolutional networks on ImageNet confirm this non-trivial interaction between amplitudes and phases, providing mechanistic insight into how deep neural networks can learn natural image distributions efficiently.

Applications · Everything Else

Zonglin Yang, Lidong Bing

While large language models (LLMs) show promise in scientific discovery, existing research focuses on inference or feedback-driven training, leaving the direct modeling of the generative reasoning process, $P(\text{hypothesis}|\text{background})$ ($P(h|b)$), unexplored. We demonstrate that directly training $P(h|b)$ is mathematically intractable due to the combinatorial complexity ($O(N^k)$) inherent in retrieving and composing inspirations from a vast knowledge base. To break this barrier, we introduce MOOSE-Star, a unified framework enabling tractable training and scalable inference. In the best case, MOOSE-Star reduces complexity from exponential to logarithmic ($O(\log N)$) by (1) training on decomposed subtasks derived from the probabilistic equation of discovery, (2) employing motivation-guided hierarchical search to enable logarithmic retrieval and prune irrelevant subspaces, and (3) utilizing bounded composition for robustness against retrieval noise. To facilitate this, we release TOMATO-Star, a benchmark of 120,000 decomposed papers (38,400 GPU hours) for training. Furthermore, we show that while brute-force sampling hits a ``complexity wall,'' MOOSE-Star exhibits continuous test-time scaling.

Deep Learning · Attention Mechanisms

Hugo Koubbi, Louis Hernandez, Matthieu Boussard

Low-Rank Adaptation (LoRA) is the dominant parameter-efficient fine-tuning method due to its favorable compute-performance trade-off, yet it suffers from catastrophic forgetting. We study forgetting through a tractable _mean-field self-attention_ toy model, where tokens evolve as an interacting particle system and LoRA acts as a low-rank perturbation. Using tools from partial differential equations and dynamical systems, we characterize regimes suggesting a phase transition between forgetting and non-forgetting behavior. We show that one phase transition appears with respect to the norm of the perturbation, and the other with respect to the depth of the Transformers. We further bound the time-to-deviation in terms of the perturbation size and spectral quantities, and corroborate the predicted trends with experiments and exploratory analyses on real models under LoRA fine-tuning.

General Machine Learning · Causality

Hugh Dance, Peter Orbanz, Arthur Gretton

Reliable uncertainty quantification for causal effects is crucial in various applications, but remains difficult in nonparametric models, particularly for continuous treatments. We introduce IMPspec, a Gaussian process (GP) framework for modeling uncertainty over interventional causal functions under continuous treatments, which can be represented using reproducing Kernel Hilbert Spaces (RKHSs). By using principled function class expansions and a spectral representation of RKHS features, IMPspec yields tractable training and inference, a spectral algorithm to calibrate posterior credible intervals, and avoids the underfitting and variance collapse pathologies of earlier GP-on-RKHS methods. Across synthetic benchmarks and an application in healthcare, IMPspec delivers state-of-the-art performance in causal uncertainty quantification and downstream causal Bayesian optimization tasks.

Deep Learning · Large Language Models

Anthony Zhan

Diffusion large language models (dLLMs), which offer a promising alternative to traditional autoregressive LLMs, have recently shown strong results in pretraining. However, due to their lack of tractable sequence-level likelihoods, they have yet to benefit from modern LLM post-training techniques such as reinforcement learning (RL), limiting their real-world applicability. Existing attempts at dLLM post-training rely on heuristic approximations or lower bounds of the true likelihood. In this work, we propose Amortized Group Relative Policy Optimization (AGRPO), a policy gradient algorithm that leverages the multi-step Markovian nature of dLLM generation, optimizing individual denoising steps rather than entire sequences. We demonstrate AGRPO's effectiveness on different math and reasoning tasks, achieving +9.9\% absolute gain on GSM8K, +4.6\% on MATH-500, +59.4\% on Countdown, and +69.7\% on Sudoku over the base LLaDA model, improving upon comparable dLLM RL methods such as diffu-GRPO. Furthermore, we analyze how post-training gains persist across different inference configurations, revealing that models trained with AGRPO can sample 4x faster with minimal performance sacrifices.

Social Aspects · Accountability, Transparency, and Interpretability

Yining Jiao, Shankar Bhamidi, Carlton ZDANSKI, Julia Kimbell, Andrew Prince, Cameron Worden, Samuel Kirse, Christopher Rutter, Benjamin Shields, William Dunn 等

Understanding how anatomical shapes evolve in response to developmental covariates—and quantifying their spatially varying uncertainties—is critical in healthcare research. Existing approaches typically rely on global time-warping formulations that ignore spatially heterogeneous dynamics. We introduce \texttt{PRISM}, a novel framework that bridges implicit neural representations with uncertainty-aware statistical shape analysis. \texttt{PRISM} models the conditional distribution of shapes given covariates, providing spatially continuous estimates of both the population mean and covariate-dependent uncertainty at arbitrary locations. A key theoretical contribution is a closed-form Fisher Information metric that enables efficient, analytically tractable local temporal uncertainty quantification via automatic differentiation. Experiments on three synthetic datasets and one clinical dataset demonstrate \texttt{PRISM}'s strong performance across diverse tasks—from modeling shape evolution to anomaly detection—within a unified framework, while providing interpretable and clinically meaningful uncertainty estimates.

General Machine Learning · Evaluation

Haoyu Zhao, Ziran Yang, Jiawei Li, Deyuan Mike He, Zenan Li, Chi Jin, Venugopal Veeravalli, Aarti Gupta, Sanjeev Arora

Vericoding refers to the generation of formally verified code from rigorous specifications. Recent AI models show promise in vericoding, but a unified methodology for cross-paradigm evaluation is lacking. Existing benchmarks test only an individual language/tool (e.g., Dafny, Verus, and Lean) and each covers very different tasks, so the performance numbers are not directly comparable. We address this gap with AlgoVeri, a benchmark that evaluates vericoding of $77$ classical algorithms in each of Dafny, Verus, and Lean. By enforcing identical functional contracts, AlgoVeri reveals critical capability gaps in current models. While frontier models achieve tractable success in Dafny ($40.3$\% for Gemini-3 Flash), where high-level abstractions and SMT automation simplify the workflow, performance collapses under the systems-level memory constraints of Verus ($24.7$\%) and the explicit proof construction required by Lean (7.8\%). Beyond aggregate metrics, we uncover a sharp divergence in test-time compute dynamics: Gemini-3 effectively utilizes iterative repair to boost performance (e.g., tripling pass rates in Dafny), whereas GPT-OSS saturates early. Finally, our error analysis shows that language design affects the refinement trajectory: while Dafny allows models to focus on logical correctness, Verus and Lean trap models in persistent syntactic and semantic barriers.

Probabilistic Methods · Bayesian Models and Methods

Zerui Tao, Qibin Zhao

Low-rank tensor decomposition (TD) is usually effective on clean, fully observed data, but it often degrades under severe missingness or noise. The low-rank constraint alone provides a weak inductive bias, while common handcrafted priors (e.g., sparsity or smoothness) fail to capture rich real-world structures. To compensate for this weak inductive bias under heavy corruption, one would like to inject a learned, data-driven prior; however, the state-of-the-art diffusion models are not readily compatible with current TD and tractable posterior inference. To address these challenges, we introduce DiffBCP, a Bayesian CP decomposition framework that combines a cumulative shrinkage process prior for automatic rank selection with an off-the-shelf pre-trained diffusion model as an implicit prior on the reconstructed tensor. To make posterior inference tractable despite the coupling among the likelihood, low-rank constraint, and diffusion prior, we develop a split Gibbs sampler: CP factors admit conjugate updates, while the diffusion block is sampled via low-rank-guided denoising. A noise-adaptive coupling schedule further reduces sensitivity to hand-tuned annealing. Experiments on image inpainting and denoising, including high-resolution out-of-distribution images, show consistent gains over Bayesian, nonlinear, and plug-and-play TD baselines.

Deep Learning · Theory

Viktoriia Chekalina, Daniil Moskovskiy, Tatyana Matveeva, Andrey Kuznetsov, Evgeny Frolov

The Fisher Information Matrix (FIM) provides a principled geometric framework for parameter sensitivity in neural networks, but directly computing and using the full FIM is infeasible in high-dimensional models. As a result, most existing methods rely on diagonal approximations that discard important correlation structure. We introduce Matrix-free Fisher Factorization (MFF), a GPU-tractable algorithm that captures both diagonal and off-diagonal dependencies without materializing the full matrix. For post-training neural network layer compression, we prove that under Matrix-Variate Normal assumptions, MFF yields GFWSVD, a unique closed-form linear layer decomposition that optimally minimizes the expected second-order loss increase. Experiments on controlled numerical benchmarks with large neural networks show that GFWSVD achieves up to 50\% compression while matching or exceeding state-of-the-art diagonal and activation-based baselines across most tasks, and it reliably avoids collapse in dense architectures such as Llama 3. Moreover, when used to initialize existing optimization pipelines (e.g., Dobi-SVD), GFWSVD better preserves accuracy at 40\% parameter reduction in regimes where standard methods substantially degrade. Together, these results position MFF and GFWSVD as foundational algorithmic primitives for scalable, second-order-aware neural network approximation and parameter sensitivity.

Deep Learning · Generative Models and Autoencoders

Daniil Shlenskii, Aleksandr Korotin

Electrostatic generative models such as PFGM++ have recently emerged as a powerful framework, achieving state-of-the-art performance in image synthesis. PFGM++ operates in an extended data space with auxiliary dimensionality $D$, recovering the diffusion model framework as $D\to\infty$, while yielding superior empirical results for finite $D$. Like diffusion models, PFGM++ relies on expensive ODE simulations to generate samples, making it computationally costly. To address this, we propose Inverse Poisson Flow Matching (IPFM), a novel distillation framework that accelerates electrostatic generative models across all values of $D$. Our IPFM reformulates distillation as an inverse problem: learning a generator whose induced electrostatic field matches that of the teacher. We derive a tractable training objective for this problem and show that, as $D \to \infty$, our IPFM closely recovers Score Identity Distillation (SiD), a recent method for distilling diffusion models. Empirically, our IPFM produces distilled generators that achieve near-teacher or even superior sample quality using only a few function evaluations. Moreover, we observe that distillation converges faster for finite $D$ than in the $D \to \infty$ (diffusion) limit, which is consistent with prior findings that finite-$D$ PFGM++ models exhibit more favorable optimization and sampling properties.

Deep Learning · Sequential Models, Time series

Alena Brändle, Lukas Eisenmann, Florian Götz, Daniel Durstewitz

In dynamical systems reconstruction (DSR) we aim to recover the dynamical system (DS) underlying observed time series. Specifically, we aim to learn a generative surrogate model which approximates the underlying, data-generating DS, and recreates its long-term properties (`climate statistics'). In scientific and medical areas, in particular, these models need to be mechanistically tractable -- through their mathematical analysis we would like to obtain insight into the recovered system's workings. Piecewise-linear (PL), ReLU-based RNNs (PLRNNs) have a strong track-record in this regard, representing SOTA DSR models while allowing mathematical insight by virtue of their PL design. However, all current PLRNN variants are *discrete-time maps*. This is in disaccord with the assumed continuous-time nature of most physical and biological processes, and makes it hard to accommodate data arriving at *irregular* temporal intervals. Neural ODEs are one solution, but they do not reach the DSR performance of PLRNNs and often lack their tractability. Here we develop theory for *continuous-time* PLRNNs (cPLRNNs): We present a novel algorithm for training and simulating such models, bypassing numerical integration by efficiently exploiting their PL structure. We further demonstrate how important topological objects like equilibria or limit cycles can be determined semi-analytically in trained models. We compare cPLRNNs to both their discrete-time cousins as well as Neural ODEs on DSR benchmarks, including systems with discontinuities which come with hard thresholds.

Deep Learning · Theory

Etienne Boursier, Claire Boyer

Softmax attention is a central component of transformer architectures, yet its nonlinear structure poses significant challenges for theoretical analysis. We develop a unified, measure-based framework for studying single-layer softmax attention under both finite and infinite prompts. For i.i.d. Gaussian inputs, we lean on the fact that the softmax operator converges in the infinite-prompt limit to a linear operator acting on the underlying input-token measure. Building on this insight, we establish non-asymptotic concentration bounds for the output and gradient of softmax attention, quantifying how rapidly the finite-prompt model approaches its infinite-prompt counterpart, and prove that this concentration remains stable along the entire training trajectory in general in-context learning settings with sub-Gaussian tokens. In the case of in-context linear regression, we use the tractable infinite-prompt dynamics to analyze training at finite prompt length. Our results allow optimization analyses developed for linear attention to transfer directly to softmax attention when prompts are sufficiently long, showing that large-prompt softmax attention inherits the analytical structure of its linear counterpart. This, in turn, provides a principled and broadly applicable toolkit for studying the training dynamics and statistical behavior of softmax attention layers in large prompt regimes.

Deep Learning · Robustness

Blaise Delattre, Hengyu WU, Paul Caillon, Wei Yang Bryan Lim, YANG CAO

Randomized smoothing provides strong, model-agnostic robustness certificates, but existing guarantees are limited to single modalities, treating continuous and discrete inputs in isolation. This limitation becomes critical in multimodal models, where decisions depend on cross-modal semantics and adversaries can jointly perturb heterogeneous inputs, rendering unimodal certificates insufficient. We introduce a unified randomized smoothing framework for mixed discrete--continuous inputs based on an analytically tractable Neyman--Pearson formulation of the joint worst-case problem. By analyzing the joint likelihood ordering induced by factorized discrete and continuous noise, our approach yields a closed-form, one-dimensional certificate that strictly generalizes both Gaussian (image-only) and discrete (text-only) randomized smoothing. We validate the framework on multimodal safety filtering, providing the first model-agnostic certificates against joint text--image adversarial attacks.

Applications · Neuroscience, Cognitive Science

Yicheng Feng, Hairong Chen, Chenyu Liu, Samir Bhatt, Hengguan Huang

Alzheimer’s disease (AD) alters brain electrophysiology and disrupts multichannel EEG dynamics, making accurate and clinically useful EEG-based diagnosis increasingly important for screening and disease monitoring. However, many existing approaches rely on black-box classifiers and do not explicitly model the underlying dynamics that generate observed signals. To address these limitations, we propose LERD, an end-to-end Bayesian electrophysiological neural dynamical system that infers latent neural events and their relational structure directly from multichannel EEG without event or interaction annotations. LERD combines a continuous-time event inference module with a stochastic event-generation process to capture flexible temporal patterns, while incorporating an electrophysiology-inspired dynamical prior to guide learning in a principled way. We further provide theoretical analysis that yields a tractable bound for training and stability guarantees for the inferred relational dynamics. Extensive experiments on synthetic benchmarks and two real-world AD EEG cohorts demonstrate that LERD consistently outperforms strong baselines and yields physiology-aligned latent summaries that help characterize group-level dynamical differences.

Deep Learning · Generative Models and Autoencoders

Yida Xiong, Jiameng Chen, Xiuwen Gong, Jia Wu, Shirui Pan, wenbin Hu

Graph generation aims to sample discrete node and edge attributes while satisfying coupled structural constraints. Diffusion models for graphs often adopt largely factorized forward-noising, and many flow-matching methods start from factorized reference noise and coordinate-wise interpolation, so node–edge coupling is not encoded by the generative geometry and must be recovered implicitly by the core network, which can be brittle after discrete decoding. Bayesian Flow Networks (BFNs) evolve distribution parameters and naturally support discrete generation. But classical BFNs typically rely on factorized beliefs and independent channels, which limit geometric evidence fusion. We propose Variational Bayesian Flow Network (VBFN), which performs a variational lifting to a tractable joint Gaussian variational belief family governed by structured precisions. Each Bayesian update reduces to solving a symmetric positive definite linear system, enabling coupled node and edge updates within a single fusion step. We construct sample-agnostic sparse precisions from a representation-induced dependency graph, thereby avoiding label leakage while enforcing node–edge consistency. On synthetic and molecular graph datasets, VBFN improves fidelity and diversity, and surpasses baseline methods. The reproducible code is available at https://anonymous.4open.science/r/VBFN-D6B0/.

Social Aspects · Fairness

Li Zhang, Yuyuan Li, XiaoHua Feng, Jiaming Zhang, Fengyuan Yu, Chaochao Chen

Ensuring fair and equitable treatment across diverse groups, particularly in multi-class classification tasks, poses a significant challenge due to the persistent biases inherent in machine learning models. Most existing bias mitigation techniques are tailored to binary settings, and the presence of multi-dimensional outputs and complex fairness mechanisms makes their extension to multi-class scenarios neither straightforward nor effective. In this paper, we investigate two fundamental, unresolved challenges in fair classification: (i) *characterizing the optimal accuracy-fairness frontier in multi-class settings*, and (ii) *designing practical algorithms that attain this optimum across different training phases*. To tackle these challenges, we first specify an analytically tractable probabilistic formulation of the optimal classifier under fairness constraints. Building upon this, we propose two attribute-blind algorithms to enforce fairness requirements in practice: an in-processing approach for fairness intervention during training via the reduction approach, and a post-processing approach for fine-tuning output probabilities with plug-in estimation. Theoretical analysis reveals that both methods converge to the optimal accuracy-fairness Pareto frontier. Experiments conducted on multiple datasets demonstrate the superior performance of our methods in balancing accuracy and fairness.

Probabilistic Methods · Graphical Models

Juha Harviainen, Frank Sommer, Manuel Sorge

Polytrees are a subclass of Bayesian networks that seek to capture the conditional dependencies between a set of $n$ variables as a directed forest and are motivated by their more efficient inference and improved interpretability. Since the problem of learning the best polytree is NP-hard, we study which restrictions make it more tractable by considering for example in-degree bounds, properties of score functions measuring the quality of a polytree, and approximation algorithms. We devise an algorithm that finds the optimal polytree in time $\mathcal{O}\big((2+\epsilon)^n\big)$ for arbitrarily small $\epsilon > 0$ and any constant in-degree bound $k$, improving over the fastest previously known algorithm of time complexity $\mathcal{O}\big(3^n\big)$. We further give polynomial-time algorithms for finding a polytree whose score is within a factor of $k$ from the optimal one for arbitrary scores and a factor of $2$ for additive ones. Many of the results are complemented by (nearly) tight lower bounds for either the time complexity or the approximation factors.