ICML 2026 论文列表

Modeling the learning curve is critical for cost-effective data collection in deep learning systems. Most prior approaches assume a specific parametric learning curve, but these can be inappropriate when no reliable parametric form can be assumed for the learning curve. While Gaussian processes offer flexible nonparametric modeling, existing GP approaches that enforce monotonicity typically introduce intractable factors or require derivative observations. To address this, we propose a Monotonic Variational Gaussian Process for Efficient Data Collection (MOVE), which (i) introduces a novel monotonic variational GP formulation with virtual-derivative factors to enable tractable posterior inference, and (ii) develops an expected shortfall based objective for target-driven data collection. Furthermore, our theoretical analysis shows that expected shortfall provides non-vanishing gradient signals that enable reliable gradient-based optimization. Extensive experiments on classification, segmentation, and detection benchmarks demonstrate consistent improvements over the prior method.

Evidential Deep Learning (EDL) enables single-pass uncertainty estimation by predicting Dirichlet evidence, but it can remain overconfident and poorly calibrated, and it often fails to represent multi-modal epistemic uncertainty. We introduce Gated Evidential Mixtures (GEM), a family of models that learns an in-model energy signal and uses it to gate evidential outputs end-to-end in a distance-informed manner. GEM-CORE learns a feature-level energy and maps it to a bounded gate that smoothly suppresses evidence when support is low. To capture epistemic multi-modality without multi-pass ensembling, GEM-MIX adds a lightweight mixture of evidential heads with learned routing weights while preserving single-pass inference. Finally, GEM-FI stabilizes mixture allocations via a Fisher-informed regularizer, reducing head collapse and producing smoother boundary uncertainty. Across image classification and OOD detection benchmarks, GEM improves calibration and ID/OOD separation with single-pass inference. On CIFAR-10, GEM-FI vs. DAEDL improves Acc. from 91.11 to 93.75 (+2.64 pp), reduces Brier ×100 from 14.27 to 6.81 (−7.46), and also improves misclassification-detection (AUPR) from 99.08 to 99.94 (+0.86). For epistemic OOD detection, GEM-FI achieves AUPR/AUROC of 92.59/95.09 on CIFAR-10→SVHN and 90.20/89.06 on CIFAR-10→CIFAR-100 (vs. 85.54/89.30 and 88.19/86.10 for DAEDL).

Vision-Language Models (VLMs) are typically deterministic in nature and lack intrinsic mechanisms to quantify epistemic uncertainty, which reflects the model’s lack of knowledge or ignorance of its own representations. We theoretically motivate negative log-density of an embedding as a proxy for the epistemic uncertainty, where low-density regions signify model ignorance. The proposed method REPVLM computes the probability density on the hyperspherical manifold of the VLM embeddings using Riemannian Flow Matching. We empirically demonstrate that REPVLM achieves near-perfect correlation between uncertainty and prediction error, significantly outperforming existing baselines. Beyond classification, we also demonstrate that the model also provides a scalable metric for out-of-distribution detection and automated data curation.

Diffusion models offer a powerful framework for sampling from complex probability densities by learning to reverse a noising process. A common approach involves solving for the time-reversed stochastic differential equation (SDE), which requires the score function of the evolving sample distribution. The logarithm of this distribution's density is governed by a Hamilton-Jacobi-Bellman (HJB) type partial differential equation (PDE). However, current methods for solving this PDE, such as PINNs or trajectory-based techniques, often suffer from long training times and significant sensitivity to hyperparameter tuning. In this work, we introduce a novel and efficient solver for the underlying HJB equation based on the functional tensor train (FTT) format. The FTT representation leverages latent low-rank structures to efficiently approximate high-dimensional functions, enabling both model compression and rapid computation. By integrating this efficient representation with a backward-in-time iterative scheme derived from backward stochastic differential equations (BSDEs), we develop a fast, robust and accurate sampling method. Our approach overcomes primary bottlenecks of existing techniques, enabling high-fidelity sampling from challenging target distributions with improved efficiency.

Latent categorical variables are frequently found in deep learning architectures. They can model actions in discrete reinforcement-learning environments, represent categories in latent-variable models, or express relations in graph neural networks. Despite their widespread use, their discrete nature poses significant challenges to gradient-descent learning algorithms. While a substantial body of work has offered improved gradient estimation techniques, we take a complementary approach. Specifically, we: 1) revisit the ubiquitous *softmax* function and demonstrate its limitations from an information-geometric perspective; 2) replace the *softmax* with the *catnat* function, a function composed by a sequence of hierarchical binary splits; we prove that this choice offers significant advantages to gradient descent due to the resulting diagonal Fisher Information Matrix. A rich set of experiments - including graph structure learning, variational autoencoders, and reinforcement learning - empirically show that the proposed function improves the learning efficiency and yields models characterized by consistently higher test performance. *Catnat* is simple to implement and seamlessly integrates into existing codebases. Moreover, it remains compatible with standard training stabilization techniques and, as such, offers a better alternative to the *softmax* function.

We propose LoRA-MCL, a training scheme that extends next-token prediction in language models with a method designed to decode diverse, plausible sentence continuations at inference time. Traditional language modeling is an intrinsically ill-posed problem: given a context, multiple ``futures'' may be equally plausible. Our approach leverages Multiple Choice Learning (MCL) and the winner-takes-all loss to efficiently handle ambiguity through Low-Rank Adaptation. We provide a theoretical interpretation of applying MCL to language modeling, assuming the data is generated from a mixture of distributions. We illustrate the proposed approach using mixtures of Markov chains. We then demonstrate with experiments on audio and visual captioning, as well as machine translation, that our method achieves high diversity and relevance in generated outputs. We release the code for applying LoRA-MCL to a wide range of language models.

Reliable decision making pipelines powered by machine learning models require uncertainty quantification (UQ) methods that come with explicit safety guarantees. Conformal prediction provides such UQ by wrapping ML predictions into prediction sets, and recent work by Kiyani et al. (2025b) established that these sets can be translated into optimal risk-averse decision policies -- yet only inheriting marginal safety guarantees. We generalize and strengthen their results by (i) introducing action-conditional conformal prediction, which yields safety guarantees conditioned explicitly on each action taken by the decision maker, (ii) showing that action-conditional prediction sets serve as a proxy for the feasible decision space for risk-averse decision makers aiming to optimize action-conditional value-at-risk, and (iii) proposing a principled finite-sample algorithm based on pinball-loss minimization, connecting the framework of Gibbs et al. (2025) to action-conditional guarantees. Experiments on two real-world datasets confirm that our approach significantly improves action-conditional performance over conformal baselines.

Transformers used for evidence-grounded binary adjudication (e.g., support/refute, yes/no, or verifier-backed pass/fail decisions) can be sensitive to the order in which exchangeable evidence is presented, producing dispersion across permutations and unreliable attempted answers under a verifier-relative Bernoulli predicate. We treat evidence order as a nuisance variable and formalize an expectation–realization gap: next-token training can minimize expected conditional description length over orderings while a fixed ordering remains position-sensitive. Our Quantified Martingale Violation (QMV) bound predicts the dispersion induced by adjacent-rank positional sensitivity, with $O(\log n)$ growth in the harmonic regime; our Expectation-level Decompression Law (EDFL) specializes a KL convexity/data-processing bound to Bernoulli predicates, yielding Bits-to-Trust (B2T), Risk-of-Hallucination (RoH), and an Information Sufficiency Ratio (ISR) gate for answer/abstain decisions. On 3,059 grounded items from FEVER, HotpotQA, NQ-Open, PopQA, and Controls, we observe logarithmic dispersion and positive Jensen gains from uniform permutation mixtures. In one pre-specified held-out audit (528 items), the analytically fixed $ISR=1$ gate attains 0.0–0.7% hallucination with 20.6–27.9% abstention (95% CIs), supporting the operating point without claiming universal calibration across all model families or unrestricted generation.

Mixture-of-Experts (MoE) models scale by activating only a small subset of experts per token. However, training such models remains challenging because top-$k$ routing is discrete and non-differentiable, requiring gradient estimators for expert selection whose design remains a central open problem. We introduce ProbMoE, a probabilistic routing framework that models expert selection as a distribution over cardinality-constrained expert subsets and formulates routing as probabilistic inference in this discrete subset space. We first propose ProbMoE Exact-$k$ routing, which samples $k$-expert subsets in the forward pass, and the backward pass uses gradients through each expert's exact marginal probability as a tractable surrogate for the true gradient. ProbMoE naturally generalizes to a dynamic-$k$ routing setting, where both training and inference constrain the routing cardinality to the same predefined range, allowing adaptive expert allocation per token. Across benchmarks and model backbones, ProbMoE Exact-$k$ achieves strong performance compared to competitive baselines, with improved expert utilization and routing diversity; ProbMoE Dynamic-$k$ achieves comparable performance with fewer activated experts. Code is available at: https://github.com/HengHugoZhao/ProbMoE.git

Parametric partial differential equations (PDEs) serve as fundamental models across science and engineering, yet constructing fast and accurate surrogate models from sparse, irregularly sampled observations with reliable uncertainty quantification remains challenging. Existing approaches struggle to simultaneously handle variable observation patterns, preserve physics consistency, and provide well-calibrated predictive uncertainty. We introduce Bias-Spectrum Neural Processes (BSNP), a unified meta-learning framework that systematically integrates weak structural priors (translation equivariance, locality) with strong physical priors (governing equations and boundary conditions). BSNP addresses two critical obstacles: discretization overfitting through stochastic collocation that resamples residual evaluation points, and uncertainty collapse through mean-field enforcement that applies PDE constraints only to predictive means while preserving learned uncertainty. Comprehensive experiments on nonlinear Poisson equations, Burgers dynamics, and Navier-Stokes flows demonstrate that BSNP achieves superior accuracy and well-calibrated uncertainty quantification in sparse-data regimes.

Stochastic Variance Reduced Gradient (SVRG) and its variants aim to speed-up training by using gradient corrections. Originally proposed over a decade ago, these methods have never been connected to any Bayesian method at a fundamental level. Here, we fill this gap and derive surprising new connections of SVRG to a recently proposed Bayesian method called `posterior correction'. Our main contribution is to show that SVRG can be recovered as a special case of posterior-correction over isotropic-Gaussian posteriors. Novel extensions of SVRG are automatically obtained by using more flexible exponential-family posteriors. We derive two new such extensions by using Gaussian families: a Newton-like variant with novel Hessian corrections, and an Adam-like extension that scales to large problems. Our work is the first to connect SVRG to Bayes and use it to speed-up training.

Controlling the false discovery rate (FDR) under complex sparsity structures remains a fundamental challenge in large language model (LLM) analysis. Motivated by multiple comparison problems in LLMs, we consider a setting in which sparsity arises at the group level after a linear transformation of model parameters. We propose Split Group Knockoffs (SGKs), a general framework for group-wise variable selection under grouped transformational sparsity that extends the Split Knockoff procedure to grouped transformed variables. We establish theoretical guarantees for group-level FDR control and support recovery consistency, addressing challenges induced by group-wise penalties in transformed spaces. Applying SGK to LLM behavior auditing experiment reveals that model disagreement is not uniform across subjects, but instead concentrates in domains with greater semantic and reasoning complexity, where SGK effectively distinguishes genuine behavioral deviations from surface-level performance variation.

Building reliable applications that leverage large language models (LLMs) remains a significant challenge. While LLMs offer impressive capabilities across diverse tasks, their outputs often lack accuracy and provide no clear measure of confidence. This uncertainty compounds in flows of multiple calls to LLMs and other tools, making it difficult for developers and end-users to trust the results. This paper introduces a probabilistic language for programming LLM-based flows. It enables developers to quantify and propagate uncertainty throughout the application's flow, and experiment with different inference scaling techniques without adding a single line of code beyond the flow's logic. We present an experimental study to demonstrate this capability, and a case study building a theorem proving agent for the Rocq theorem prover.

Automated methods for discovering mechanistic simulator models from observational data offer a promising path toward accelerating scientific progress. Such methods often take the form of agentic-style iterative workflows that repeatedly propose and revise candidate models by imitating human discovery processes. However, existing LLM-based approaches typically implement such workflows via hand-crafted heuristic procedures, without an explicit probabilistic formulation. We recast model discovery as probabilistic inference, i.e., as sampling from an unknown distribution over mechanistic models capable of explaining the data. This perspective provides a unified way to reason about model proposal, refinement, and selection within a single inference framework. As a concrete instantiation of this view, we introduce ModelSMC, an algorithm based on Sequential Monte Carlo sampling. ModelSMC represents candidate models as particles which are iteratively proposed and refined by an LLM, and weighted using likelihood-based criteria. Experiments on real-world scientific systems illustrate that this formulation discovers models with interpretable mechanisms and improves posterior predictive checks. More broadly, this perspective provides a probabilistic lens for understanding and developing LLM-based approaches to model discovery.

We address the challenge of uncovering systematic, and potentially controllable, dynamical structure underlying complex high-dimensional time-series data. Existing generative and autoregressive models have difficulty telling systematic content apart from distractors, while contrastive methods struggle to learn accurate dynamics. To address these shortcomings, we develop the Recognition-Parametrized Gaussian State-Space Model (RP-GSSM), a probabilistic framework that infers accurate latent dynamics without relying on a parametrized decoder. By eliminating explicit generative parameters, the model directs its entire representational capacity to encoding dynamically relevant state; and, being fully probabilistic, learns via maximum likelihood without auxiliary objectives or ad-hoc regularization. Combining the expressive power of a neural network encoder with exact inference under a jointly Gaussian prior allows the RP-GSSM to embed a broad class of intrinsically nonlinear dynamical systems. The RP-GSSM parameters are provably linearly identifiable in the infinite data limit. We show that the RP-GSSM recovers physically meaningful latent states from noisy video more faithfully than competing methods, more reliably identifies underlying controllable nonlinear dynamics, and remains substantially more robust to visual distractors.

We study simultaneous confidence bounds for aggregated effects over downward-closed subset families of independent statistical tests. The bounds are obtained by bootstrap calibration of the maximum normalized aggregated effect over the relevant subset family, yielding valid post-hoc inference for data-selected subsets and tighter bounds than classical methods that protect all linear contrasts. A central challenge is that the required maximization is a nonlinear combinatorial optimization problem. We cast it as a weighted densest-subgraph problem and derive exact linear and mixed integer linear program reformulations, and we further develop a fully polynomial-time approximation scheme that exploits the rank-1 structure of the objective to scale to large families. On the statistical side, we establish a finite-sample coverage guarantee with a lighter dependence on the subset family size than high-dimensional central limit theorems provide. We illustrate the method on synthetic and real machine learning applications.

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

Many scientific problems require inferring unobserved mechanistic latent states from indirect observations. While classical approaches, including expectation-maximization, do not scale to combinatorially large spaces, deep learning approaches such as variational autoencoders typically form artificial latent states rather than reconstructing the mechanistic ground-truth states. Here, we introduce GReinSS, a policy learning framework that uses dynamically rescaled rewards to learn latent state distributions that maximize the observed data likelihood. We show that GReinSS accurately reconstructs simulated latent sets and latent graphs, outperforming alternative policy learning and generative modeling baselines. Additionally, GReinSS reconstructs isoforms from real short-read RNA sequencing data that better match orthogonal long-read sequencing detected isoforms than the standard RSEM algorithm. Overall, GReinSS is a principled and practically effective approach for generative modeling and inference of combinatorial latent states from indirect observations.