ICLR 2026 论文列表

Conformal prediction methods provide statistically rigorous marginal coverage guarantees for machine learning models, but such guarantees fail to account for algorithmic biases, thereby undermining fairness and trust. This paper introduces a fair conformal inference framework for classification tasks. The proposed method constructs prediction sets that guarantee conditional coverage on adaptively identified subgroups, which can be implicitly defined through nonlinear feature combinations. By balancing effectiveness and efficiency in producing compact, informative prediction sets and ensuring adaptive equalized coverage across unfairly treated subgroups, our approach paves a practical pathway toward trustworthy machine learning. Extensive experiments on both synthetic and real-world datasets demonstrate the effectiveness of the framework.

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.

Explaining online time series monitoring models is crucial across sensitive domains such as healthcare and finance, where temporal and contextual prediction dynamics underpin critical decisions. While recent XAI methods have improved the explainability of time series models, they mostly analyze each time step independently, overlooking temporal dependencies. This results in further challenges: explaining prediction changes is non-trivial, methods fail to leverage online dynamics, and evaluation remains difficult. To address these challenges, we propose Delta-XAI, which adapts 14 existing XAI methods through a wrapper function and introduces a principled evaluation suite for the online setting, assessing diverse aspects, such as faithfulness, sufficiency, and coherence. Experiments reveal that classical gradient-based methods, such as Integrated Gradients (IG), can outperform recent approaches when adapted for temporal analysis. Building on this, we propose Shifted Window Integrated Gradients (SWING), which incorporates past observations in the integration path to systematically capture temporal dependencies and mitigate out-of-distribution effects. Extensive experiments consistently demonstrate the effectiveness of SWING across diverse settings with respect to diverse metrics. Our code is publicly available at https://anonymous.4open.science/r/Delta-XAI.

Deep learning methods for electronic-structure Hamiltonian prediction have offered significant computational efficiency advantages over traditional density functional theory (DFT), yet the diversity of atomic types, structural patterns, and the high-dimensional complexity of Hamiltonians pose substantial challenges to the generalization performance. In this work, we contribute on both the methodology and dataset sides to advance universal deep learning paradigm for Hamiltonian prediction. On the method side, we propose NextHAM, a neural E(3)-symmetry and expressive correction method for efficient and generalizable materials electronic-structure Hamiltonian prediction. First, we introduce the zeroth-step Hamiltonians, which can be efficiently constructed by the initial charge density of DFT, as informative input descriptors that enable the model to effectively capture prior knowledge of electronic structures. Second, we present a neural Transformer architecture with strict E(3)-symmetry and high non-linear expressiveness for Hamiltonian prediction. Third, we propose a novel training objective to ensure the accuracy performance of Hamiltonians in both real space and reciprocal space, preventing error amplification and the occurrence of ``ghost states'' caused by the large condition number of the overlap matrix. On the dataset side, we curate a broad-coverage large benchmark, namely Materials-HAM-SOC, comprising $17,000$ material structures spanning more than $60$ elements from six rows of the periodic table and explicitly incorporating spin–orbit coupling (SOC) effects, providing high-quality data resources for training and evaluation. Comprehensive experimental results demonstrate that NextHAM achieves excellent accuracy in predicting Hamiltonians and band structures, with spin-off-diagonal blocks reaching the accuracy of sub-$\mu$eV scale. These results establish NextHAM as a universal and highly accurate deep learning model for electronic-structure prediction, delivering DFT-level precision with dramatically improved computational efficiency.

Reliable uncertainty estimation is a key missing piece for on-device monitoring in TinyML: microcontrollers must detect failures, distribution shift, or accuracy drops under strict flash/latency budgets, yet common uncertainty approaches (deep ensembles, MC dropout, early exits, temporal buffering) typically require multiple passes, extra branches, or state that is impractical on milliwatt hardware. This paper proposes a novel and practical method, SNAP-UQ, for single-pass, label-free uncertainty estimation based on depth-wise next-activation prediction. SNAP-UQ taps a small set of backbone layers and uses tiny int8 heads to predict the mean and scale of the next activation from a low-rank projection of the previous one; the resulting standardized prediction error forms a depth-wise surprisal signal that is aggregated and mapped through a lightweight monotone calibrator into an actionable uncertainty score. The design introduces no temporal buffers or auxiliary exits and preserves state-free inference, while increasing deployment footprint by only a few tens of kilobytes. Across vision and audio backbones, SNAP-UQ reduces flash and latency relative to early-exit and deep-ensemble baselines (typically $\sim$40--60% smaller and $\sim$25--35% faster), with several competing methods at similar accuracy often exceeding MCU memory limits. On corrupted streams, it improves accuracy-drop event detection by multiple AUPRC points and maintains strong failure detection (AUROC $\approx 0.9$) in a single forward pass. By grounding uncertainty in layer-to-layer dynamics rather than solely in output confidence, SNAP-UQ offers a novel, resource-efficient basis for robust TinyML monitoring. Our code is available at: https://github.com/Ism-ail11/SNAP-UQ

Large Language Models (LLMs) are prone to generating plausible yet incorrect responses, known as hallucinations. Effectively detecting hallucinations is therefore crucial for the safe deployment of LLMs. Recent research has linked hallucinations to model uncertainty, suggesting that hallucinations can be detected by measuring dispersion over answer distributions obtained from multiple samples drawn from a model. While drawing from the distribution over tokens defined by the model is a natural way to obtain samples, in this work, we argue that it is sub-optimal for the purpose of detecting hallucinations. We show that detection can be improved significantly by taking into account model uncertainty in the Bayesian sense. To this end, we propose a very simple, training-free approach based on perturbing an appropriate subset of model parameters, or equivalently hidden unit activations, during sampling. We demonstrate that our approach significantly improves inference-time hallucination detection over standard sampling across diverse datasets, model architectures, and uncertainty metrics.

Conformal prediction offers a powerful framework for building distribution-free prediction intervals for exchangeable data. Existing methods that extend conformal prediction to sequential data rely on fitting a relatively complex model to capture temporal dependencies. However, these methods can fail if the sample size is small and often require expensive retraining when the underlying data distribution changes. To overcome these limitations, we propose Reservoir Conformal Prediction (ResCP), a novel training-free conformal prediction method for time series. Our approach leverages the efficiency and representation learning capabilities of reservoir computing to dynamically reweight conformity scores. In particular, we compute similarity scores among reservoir states and use them to adaptively reweight the observed residuals at each step. With this approach, ResCP enables us to account for local temporal dynamics when modeling the error distribution without compromising computational scalability. We prove that, under reasonable assumptions, ResCP achieves asymptotic conditional coverage, and we empirically demonstrate its effectiveness across diverse forecasting tasks.

Time series prediction underpins a broad range of downstream tasks across many scientific domains. Recent advances and increasing adoption of black-box machine learning models for time series prediction highlight the critical need for reliable uncertainty quantification. While conformal prediction has gained attention as a reliable uncertainty quantification method, conformal prediction for time series faces two key challenges: (1) adaptively leveraging correlations in features and non-conformity scores to overcome the exchangeability assumption, and (2) constructing prediction sets for multi-dimensional outcomes. To address these challenges jointly, we propose a novel conformal prediction method for time series using flow with classifier-free guidance. We provide coverage guarantees by establishing exact non-asymptotic marginal coverage and a finite-sample bound on conditional coverage for the proposed method. Evaluations on real-world time series datasets demonstrate that our method constructs significantly smaller prediction sets than existing conformal prediction methods while maintaining target coverage.

Deep learning has led researchers to rethink the relationship between memorization and generalization. In many settings, memorization does not hurt generalization due to implicit regularization and may help by memorizing long-tailed examples. In this paper, we consider the synergy between memorization and simple composition \--- the ability to make correct prediction on a combination of long-tailed features. Theoretically, we show that for a linear setting, memorization together with composition can help the model make correct predictions on rare test examples that require a combination of long-tailed features, even if such combinations were never observed in the training data. Experiments on neural network architecture on simple data show that the theoretical insight extends beyond the linear setting, and we further observe that the composition capability of the model depends on its architecture.

Implicit Neural Representations (INRs) have shown great promise in solving inverse problems, but their lack of inherent regularization often leads to a trade-off between expressiveness and smoothness. While Lipschitz continuity presents a principled form of implicit regularization, it is often applied as a rigid, uniform 1-Lipschitz constraint, limiting its potential in inverse problems. In this work, we reframe Lipschitz regularization as a flexible *Lipschitz budget framework*. We propose a method to first derive a principled, task-specific total budget $K$, then proceed to distribute this budget *non-uniformly* across all network components, including linear weights, activations, and embeddings. Across extensive experiments on deformable registration and image inpainting, we show that non-uniform allocation strategies provide a measure to balance regularization and expressiveness within the specified global budget. Our *Lipschitz lens* introduces an alternative, interpretable perspective to Neural Tangent Kernel (NTK) and Fourier analysis frameworks in INRs, offering practitioners actionable principles for improving network architecture and performance.

A central goal in systems biology and drug discovery is to predict the transcriptional response of cells to perturbations. This task is challenging due to the noisy, sparse nature of single-cell measurements and the fact that perturbations often induce population-level shifts rather than changes in individual cells. Existing deep learning methods typically assume cell-level correspondences, limiting their ability to capture such global effects. We present **scDFM**, a generative framework based on conditional flow matching that models the full distribution of perturbed cells conditioned on control states. By incorporating an MMD objective, our method aligns perturbed and control populations beyond cell-level correspondences. To further improve robustness to sparsity and noise, we propose the Perturbation-Aware Differential Transformer architecture (PAD-Transformer), a backbone that leverages gene interaction graphs and differential attention to capture context-specific expression changes. **scDFM** outperforms prior methods across multiple genetic and drug perturbation benchmarks, excelling in both unseen and combinatorial settings. In the combinatorial setting, it reduces MSE by 19.6\% over the strongest baseline. These results highlight the importance of distribution-level generative modeling for robust $\textit{in silico}$ perturbation prediction. The code is available at https://github.com/AI4Science-WestlakeU/scDFM.

Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as efficient approximations for large-scale applications, their performance is strongly influenced by the choice of atomic representation. Although modern graph-based approaches have progressively incorporated more structural information, they often fail to capture long-range atomic interactions due to finite receptive fields and local encoding schemes. This limitation leads to distinct crystals being mapped to identical representations, hindering accurate property prediction. To address this, we introduce PRDNet that leverages unique reciprocal-space diffraction besides graph representations. To enhance sensitivity to elemental and environmental variations, we employ a data-driven pseudo-particle to generate a synthetic diffraction pattern. PRDNet ensures full invariance to crystallographic symmetries. Extensive experiments are conducted on Materials Project, JARVIS-DFT, and MatBench, demonstrating that the proposed model achieves state-of-the-art performance. The code is openly available at \url{https://github.com/Bin-Cao/PRDNet}.

Vector-quantized based models have recently demonstrated strong potential for visual prior modeling. However, existing VQ-based methods simply encode visual features with nearest codebook items and train index predictor with code-level supervision. Due to the richness of visual signal, VQ encoding often leads to large quantization error. Furthermore, training predictor with code-level supervision can not take the final reconstruction errors into consideration, result in sub-optimal prior modeling accuracy. In this paper we address the above two issues and propose a Texture Vector-Quantization and a Reconstruction Aware Prediction strategy. The texture vector-quantization strategy leverages the task character of super-resolution and only introduce codebook to model the prior of missing textures. While the reconstruction aware prediction strategy makes use of the straight-through estimator to directly train index predictor with image-level supervision. Our proposed generative SR model TVQ&RAP is able to deliver photo-realistic SR results with small computational cost.

Large Language Models (LLMs) currently respond to every prompt. However, they can produce incorrect answers when they lack knowledge or capability -- a problem known as hallucination. We instead propose post-training an LLM to generate content only when confident in its correctness and to otherwise (partially) abstain. Specifically, our method, HALT, produces capability-aligned post-training data that encodes what the model can and cannot reliably generate. We generate this data by splitting responses of the pretrained LLM into factual fragments (atomic statements or reasoning steps), and use ground truth information to identify incorrect fragments. We achieve capability-aligned finetuning responses by either removing incorrect fragments or replacing them with "Unsure from Here" -- according to a tunable threshold that allows practitioners to trade off response completeness and mean correctness of the response's fragments. We finetune four open-source models for biography writing, mathematics, coding, and medicine with HALT for three different trade-off thresholds. HALT effectively trades off response completeness for correctness, increasing the mean correctness of response fragments by 15% on average, while resulting in a 4% improvement in the F1 score (mean of completeness and correctness of the response) compared to the relevant baselines. By tuning HALT for highest correctness, we train a single reliable Llama3-70B model with correctness increased from 51% to 87% across all four domains while maintaining 53% of the response completeness achieved with standard finetuning.

Large language models (LLMs) are moving beyond static uses and are now powering agents that learn during their interaction with external environments. For example, agents can learn reusable skills while navigating web pages or toggling new tools. However, existing methods for skill learning often create skills that are over-specialized to a single website and fail to generalize. We introduce PolySkill, a new framework that enables agents to learn generalizable and compositional skills. The core idea, inspired by polymorphism in software engineering, is to decouple a skill's abstract goal (*what* it accomplishes) and its concrete implementation (*how* it is executed). Experiments show that our method (1) improves skill reuse by 1.7x on seen websites and (2) boosts success rates by up to 9.4\% on Mind2Web and 13.9\% on unseen websites, while reducing steps by over 20\%. (3) In self-exploration settings without specified tasks, our framework improves the quality of proposed tasks and enables agents to learn generalizable skills that work across different sites. By enabling the agent to identify and refine its own goals, the \ours enhance the agent a better curriculum, leading to the acquisition of more generalizable skills compared to baseline methods. This work provides a practical path toward building agents capable of continual learning in adaptive environments.

Compressing neural networks without retraining is vital for deployment at scale. We study calibration-free compression through the lens of projection geometry: structured pruning is an axis-aligned projection, whereas model folding performs a low-rank projection via weight clustering. We formalize both as orthogonal operators and show that, within a rank distance of one, folding provably yields smaller parameter reconstruction error, and under mild smoothness assumptions, smaller functional perturbations than pruning. At scale, we evaluate >1'000 checkpoints spanning ResNet18, PreActResNet18, ViT-B/32, and CLIP ViT-B/32 on CIFAR-10 and ImageNet-1K, covering diverse training hyperparameters (optimizers, learning rates, augmentations, regularization, sharpness-aware training). We show that folding typically achieves higher post-compression accuracy, with the largest gains at moderate–high compression. The gap narrows and occasionally reverses at specific training setups. Our results position folding as a geometry-aware, calibration-free alternative to pruning that is often superior in practice and principled in theory.

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 supervised fine-tuning (SFT) and preference learning (PL) are widely used to enhance the instruction-following ability of large language models (LLMs), they often struggle to generalize to novel or complex instructions and may compromise the models' general capabilities. In-context learning (ICL) emerges as a promising alternative due to its strong generalization without modifying the model's parameters, but its effectiveness is constrained by the reliance on high-quality, manually curated demonstration pools. To overcome this limitation, we propose ContextIF, a reinforcement learning (RL) framework for automatic context generation. Guided by comprehensive context reward, ContextIF is optimized by Group Relative Policy Optimization (GRPO). It aims to generate precise constraint summaries and optimal context demonstrations tailored to given instructions, thereby improving the instruction-following performance of target LLMs. We evaluate ContextIF on multiple representative instruction-following benchmarks using popular open-source LLMs. Experimental results demonstrate that ContextIF achieves substantial performance gains over existing SFT and ICL methods, while also generalizing effectively to unseen constraint conditions. Moreover, ContextIF preserves the parameters and general capabilities of the target models, offering strong adaptability and scalability. The code is provided in the Supplementary Materials.

Conformal prediction provides a pivotal and flexible technique for uncertainty quantification by constructing prediction sets with a predefined coverage rate. Many online conformal prediction methods have been developed to address data distribution shifts in fully adversarial environments, resulting in overly conservative prediction sets. We propose Conformal Optimistic Prediction (COP), an online conformal prediction algorithm incorporating underlying data pattern into the update rule. Through estimated cumulative distribution function of non-conformity scores, COP produces tighter prediction sets when predictable pattern exists, while retaining valid coverage guarantees even when estimates are inaccurate. We establish a joint bound on coverage and regret, which further confirms the validity of our approach. We also prove that COP achieves distribution-free, finite-sample coverage under arbitrary learning rates and can converge when scores are i.i.d. The experimental results also show that COP can achieve valid coverage and construct shorter prediction intervals than other baselines.