ICLR 2026 论文列表

We introduce a straightforward yet effective method to empirically measure and regularize memorization in deep neural networks for classification tasks. Our approach augments each training sample with auxiliary random labels, which are then predicted by a random label prediction head (RLP-head). RLP-heads can be attached at arbitrary depths of a network, predicting random labels from the corresponding intermediate representation and thereby enabling analysis of how memorization capacity evolves across layers. By interpreting the RLP-head performance as an empirical estimate of Rademacher complexity, we obtain a direct measure of both sample-level memorization and model capacity. We leverage this random label accuracy metric to analyze generalization and overfitting in different models and datasets. Building on this approach, we further propose a novel regularization technique based on the output of the RLP-head, which demonstrably reduces memorization. Interestingly, our experiments reveal that reducing memorization can either improve or impair generalization, depending on the dataset and training setup. These findings challenge the traditional assumption that overfitting is equivalent to memorization and suggest new hypotheses to reconcile these seemingly contradictory results.

It is well-known in the field of lossless data compression that probabilistic next-symbol prediction can be used to compress sequences of symbols. Deep neural networks are able to capture rich dependencies in data, offering a powerful means of estimating these probabilities and hence an avenue towards more effective compression algorithms. However, both compressor and decompressor must have exactly matching predictions; even small non-deterministic differences (which often happen with learned models due to hardware, software, or computation order) can lead to cascading decoding failures. In this paper, we formalize the problem of prediction mismatch in model-driven compression, and introduce Probability Matching Interval Coding (PMATIC), a model-agnostic algorithm that tolerates bounded prediction mismatch with low overhead. PMATIC works with the predicted probabilities, making it compatible as a drop-in replacement for the arithmetic encoder in model-driven compression tools. We show theoretical correctness and performance bounds for PMATIC, and validate these results on text data. These results confirm that, when paired an advanced prediction model, PMATIC is robust to prediction mismatch while achieving compression rates that out-perform standard modern compression tools.

Conformal prediction can be used to construct prediction sets that cover the true outcome with a desired probability, but can sometimes lead to large prediction sets that are costly in practice. The most useful outcome is a singleton prediction---an unambiguous decision---yet existing efficiency-oriented methods primarily optimize average set size. Motivated by this, we propose a new non-conformity score that is motivated by minimizing the probability of producing non-singleton sets while maintaining coverage. Starting from a non-convex constrained optimization problem as a motivation, we provide a convex-geometric reformulation and associated algorithm for computing the non-conformity score and associated split conformal prediction sets in $O(K)$ time for $K$-class problems. Using this score in split conformal prediction, we introduce Singleton-Optimized Conformal Prediction (SOCOP). We evaluate our method in experiments on image classification and LLM multiple-choice answering, comparing with standard non-conformity scores such as the (negative) label probability estimates and their cumulative distribution function; both of which are motivated by aiming to optimize average length. The results show that SOCOP increases singleton frequency (sometimes by over 20\%) compared to the above scores, with minimal impact on average set size.

The 3D occupancy prediction task has witnessed remarkable progress in recent years, playing a crucial role in vision-based autonomous driving systems. While traditional methods are limited to fixed semantic categories, recent approaches have moved towards predicting text-aligned features to enable open-vocabulary text queries in real-world scenes. However, there exists a trade-off in text-aligned scene modeling: sparse Gaussian representation struggles to capture small objects in the scene, while dense representation incurs significant computational overhead. To address these limitations, we present **PG-Occ**, an innovative **P**rogressive **G**aussian Transformer Framework that enables open-vocabulary 3D occupancy prediction. Our framework employs progressive online densification, a feed-forward strategy that gradually enhances the 3D Gaussian representation to capture fine-grained scene details. By iteratively enhancing the representation, the framework achieves increasingly precise and detailed scene understanding. Another key contribution is the introduction of an anisotropy-aware sampling strategy with spatio-temporal fusion, which adaptively assigns receptive fields to Gaussians at different scales and stages, enabling more effective feature aggregation and richer scene information capture. Through extensive evaluations, we demonstrate that **PG-Occ** achieves *state-of-the-art* performance with a relative **14.3\% mIoU improvement** over the previous best performing method. The source code and models will be made publicly available upon publication.

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train paradigm often fails to address the inherent diversity and disparity of material tasks. To overcome these challenges, we introduce MoMa, a simple Modular framework for Materials that first trains specialized modules across a wide range of tasks and then adaptively composes synergistic modules tailored to each downstream scenario. Evaluation across 17 datasets demonstrates the superiority of MoMa, with a substantial 14% average improvement over the strongest baseline. Few-shot and module scaling experiments further highlight MoMa's potential for real-world applications. Pioneering a new paradigm of modular material learning, MoMa will be open-sourced to foster broader community collaboration.

Embodied intelligence requires high-fidelity simulation environments to support perception and decision-making, yet existing platforms often suffer from data contamination and limited flexibility. To mitigate this, we propose World2Minecraft to convert real-world scenes into structured Minecraft environments based on 3D semantic occupancy prediction. In the reconstructed scenes, we can effortlessly perform downstream tasks such as Vision-Language Navigation(VLN). However, we observe that reconstruction quality heavily depends on accurate occupancy prediction, which remains limited by data scarcity and poor generalization in existing models. We introduce a low-cost, automated, and scalable data acquisition pipeline for creating customized occupancy datasets, and demonstrate its effectiveness through MinecraftOcc, a large-scale dataset featuring 100,165 images from 156 richly detailed indoor scenes. Extensive experiments show that our dataset provides a critical complement to existing datasets and poses a significant challenge to current SOTA methods. These findings contribute to improving occupancy prediction and highlight the value of World2Minecraft in providing a customizable and editable platform for personalized embodied AI research. We will publicly release the dataset and the complete generation framework to ensure reproducibility and encourage future work.

Large Language Models (LLMs) exhibit impressive capabilities yet suffer from sensitivity to slight input context variations, hampering reliability. Conventional metrics like accuracy and perplexity fail to assess local prediction robustness, as normalized output probabilities can obscure the underlying resilience of an LLM's internal state to perturbations. We introduce the Token Constraint Bound , a novel metric that quantifies the maximum internal state perturbation an LLM can withstand before its dominant next-token prediction significantly changes. Intrinsically linked to output embedding space geometry, provides insights into the stability of the model's internal predictive commitment. Our experiments show correlates with effective prompt engineering and uncovers critical prediction instabilities missed by perplexity during in-context learning and text generation. offers a principled, complementary approach to analyze and potentially improve the contextual stability of LLM predictions.

In this work, we revisit the problem of active sequential prediction-powered mean estimation, where at each round one must decide the query probability of the ground-truth label upon observing the covariates of a sample. Furthermore, if the label is not queried, the prediction from a machine learning model is used instead. Prior work proposed an elegant scheme that determines the query probability by combining an uncertainty-based suggestion with a constant probability that encodes a soft constraint on the query probability. We explored different values of the mixing parameter and observed an intriguing empirical pattern: the smallest confidence width tends to occur when the weight on the constant probability is close to one, thereby reducing the influence of the uncertainty-based component. Motivated by this observation, we develop a non-asymptotic analysis of the estimator and establish a data-dependent bound on its confidence interval. Our analysis further suggests that when a no-regret learning approach is used to determine the query probability and control this bound, the query probability converges to the constraint of the max value of the query probability when it is chosen obliviously to the current covariates. We also conduct simulations that corroborate these theoretical findings.

While offline goal-conditioned reinforcement learning (GCRL) provides a simple recipe to train generalist policies from large unlabeled datasets, Offline GCRL agents trained with sparse rewards typically struggle on long-horizon tasks. Manually designing task-specific reward functions undermines the simplicity, scalability and generality of this paradigm. Moreover, prior approaches to learn rewards for effective credit assignment fail to adequately capture goal-reaching information as tasks scale in complexity. To address this gap, we propose $\textrm{\textbf{Occupancy Reward Shaping(ORS)}}$, a novel reward-shaping approach that leverages a learned occupancy measure; a distribution that naturally captures complex long-horizon temporal dependencies between states; and distills goal-reaching information from the occupancy measure into a general-purpose reward function for effective credit assignment. We demonstrate that ORS achieves a $\mathbf{2.3\times}$ improvement in performance on average over its base RL algorithm across a diverse set of long-horizon locomotion and manipulation tasks and outperforms prior state-of-the-art methods.

A reliable representation of uncertainty is essential for the application of modern machine learning methods in safety-critical settings. In this regard, the use of credal sets (i.e., convex sets of probability distributions) has recently been proposed as a suitable approach to representing epistemic uncertainty. However, as with other approaches to epistemic uncertainty, training credal predictors is computationally complex and usually involves (re-)training an ensemble of models. The resulting computational complexity prevents their adoption for complex models such as foundation models and multi-modal systems. To address this problem, we propose an efficient method for credal prediction that is grounded in the notion of relative likelihood and inspired by techniques for the calibration of probabilistic classifiers. For each class label, our method predicts a range of plausible probabilities in the form of an interval. To produce the lower and upper bounds of these intervals, we propose a technique that we refer to as decalibration. Extensive experiments show that our method yields credal sets with strong performance across diverse tasks, including coverage–efficiency evaluation, out-of-distribution detection, and in-context learning. Notably, we demonstrate credal prediction on models such as TabPFN and CLIP—architectures for which the construction of credal sets was previously infeasible.

Many real-world classification problems, such as plant identification, have extremely long-tailed class distributions. In order for prediction sets to be useful in such settings, they should (i) provide good class-conditional coverage, ensuring that rare classes are not systematically omitted from the prediction sets, and (ii) be a reasonable size, allowing users to easily verify candidate labels. Unfortunately, existing conformal prediction methods, when applied to the long-tailed setting, force practitioners to make a binary choice between small sets with poor class-conditional coverage or sets with very good class-conditional coverage but that are extremely large. We propose methods with guaranteed marginal coverage that smoothly trade off between set size and class-conditional coverage. First, we introduce a new conformal score function, coined prevalence-adjusted softmax, that targets macro-coverage, a relaxed notion of class-conditional coverage. Second, we propose a label-weighted conformal prediction method that allows us to interpolate between marginal and class-conditional conformal prediction. We demonstrate our methods on Pl@ntNet-300K and iNaturalist-2018, two long-tailed image datasets with 1,081 and 8,142 classes, respectively.

Predicting spatial gene expression from H\&E histology offers a scalable and clinically accessible alternative to sequencing, but realizing clinical impact requires models that generalize across cancer types and capture biologically coherent signals. Prior work is often limited to per-cancer settings and variance-based evaluation, leaving functional relevance underexplored. We introduce HistoPrism, an efficient transformer-based architecture for pan-cancer prediction of gene expression from histology. To evaluate biological meaning, we introduce a pathway-level benchmark, shifting assessment from isolated gene-level variance to coherent functional pathways. HistoPrism not only surpasses prior state-of-the-art models on highly variable genes and, but more importantly, achieves substantial gains on pathway-level prediction, demonstrating its ability to recover biologically coherent transcriptomic patterns. With strong pan-cancer generalization and improved efficiency, HistoPrism establishes a new standard for clinically relevant transcriptomic modeling from routinely available histology.

Node affinity prediction is a common task that is widely used in temporal graph learning with applications in social and financial networks, recommender systems, and more. Recent works have addressed this task by adapting state-of-the-art dynamic link property prediction models to node affinity prediction. However, simple heuristics, such as persistent forecast or moving average, outperform these models. In this work, we analyze the challenges in training current Temporal Graph Neural Networks for node affinity prediction and suggest appropriate solutions. Combining the solutions, we develop NAVIS - Node Affinity prediction model using VIrtual State, by exploiting the equivalence between heuristics and state space models. While promising, training NAVIS is non-trivial. Therefore, we further introduce a novel loss function for node affinity prediction. We evaluate NAVIS on TGB and show that it outperforms the state of the art, including heuristics.