ICML 2026 论文列表

The effectiveness of unlabeled data in Semi/Self-Supervised Learning (SSL) depends on appropriate assumptions for specific scenarios, thereby enabling the selection of beneficial unsupervised pretext tasks. However, existing research has paid limited attention to assumptions in SSL, resulting in practical situations where the compatibility between the unsupervised pretext tasks and the target scenarios can only be assessed after training and validation. This paper centers on the assumptions underlying unsupervised pretext tasks and explores the feasibility of preemptively estimating the impact of unsupervised pretext tasks at low cost. Through rigorous derivation, we show that the impact of unsupervised pretext tasks on target performance depends on three factors: assumption learnability with respect to the model, assumption reliability with respect to the data, and assumption completeness with respect to the target. Building on this theory, we propose a low-cost estimation method that can quantitatively estimate the actual target performance. We build a benchmark of over one hundred pretext tasks and demonstrate that our estimated performance strongly correlates with the actual performance obtained through large-scale training and validation.

Obtaining high-quality labels is costly, whereas unlabeled covariates are often abundant, motivating semi-supervised inference methods with reliable uncertainty quantification. Prediction-powered inference (PPI) leverages a machine-learning predictor trained on a small labeled sample to improve efficiency, but it can lose efficiency under model misspecification and suffer from coverage distortions due to label reuse. We introduce Machine‑Learning‑Assisted Generalized Entropy Calibration (MEC), a cross‑fitted, calibration‑weighted variant of PPI. MEC improves efficiency by reweighting labeled samples to better align with the target population, using a principled calibration framework based on Bregman projections. This yields robustness to affine transformations of the predictor and relaxes requirements for validity by replacing conditions on raw prediction error with weaker projection‑error conditions. As a result, MEC attains the semiparametric efficiency bound under weaker assumptions than existing PPI variants. Across simulations and a real‑data application, MEC achieves near‑nominal coverage and tighter confidence intervals than CF‑PPI and vanilla PPI.

Robust machine learning for graph-structured data has made significant progress against test-time attacks, yet certified robustness to poisoning – where adversaries manipulate the training data – remains largely underexplored. For image data, state-of-the-art poisoning certificates rely on partitioning-and-aggregation schemes. However, we show that these methods fail when applied in the graph domain due to the inherent label and structure sparsity found in common graph datasets, making effective graph-partitioning difficult. To address this challenge, we propose a novel semi-supervised learning framework called deep Self-Training Graph Partition Aggregation (ST-GPA), which enriches each graph partition with informative pseudo-labels and synthetic edges, enabling effective certification against node-label and graph-structure poisoning under sparse conditions. Our method is architecture-agnostic, scales to large numbers of partitions, and consistently and significantly improves robustness guarantees against both label and structure poisoning across multiple benchmarks, while maintaining strong clean accuracy. Overall, our results establish a promising direction for certifiably robust learning on graph-structured data against poisoning under sparse conditions.

Self-speculative decoding (SSD) accelerates LLM inference by skipping layers to create an efficient draft model, yet existing methods often rely on static heuristics that ignore the dynamic computational overhead of attention in long-context scenarios. We propose KnapSpec, a training-free framework that reformulates draft model selection as a knapsack problem to maximize tokens-per-time throughput. By decoupling Attention and MLP layers and modeling their hardware-specific latencies as functions of context length, KnapSpec adaptively identifies optimal draft configurations on the fly via a parallel dynamic programming algorithm. Furthermore, we provide the first rigorous theoretical analysis establishing cosine similarity between hidden states as a mathematically sound proxy for the token acceptance rate. This foundation allows our method to maintain high drafting faithfulness while navigating the shifting bottlenecks of real-world hardware. Our experiments on Qwen3 and Llama3 demonstrate that KnapSpec consistently outperforms state-of-the-art SSD baselines, achieving up to 1.47$\times$ wall-clock speedup across various benchmarks. Our plug-and-play approach ensures high-speed inference for long sequences without requiring additional training or compromising the target model's output distribution.

Cross-modal Hashing (CMH) typically assumes a perfectly complete data annotation, whereas noisy labels are unavoidable in practical scenarios. Existing CMH methods often overlook the uncertainty introduced by noise or semantic ambiguity, making models susceptible to overfitting noisy labels and yielding unreliable similarity judgments during inference. To address this issue, we propose a Robust Self-reflective Hashing (RSH) framework that prudently analyzes semantic discrepancies while accounting for uncertainty, thereby effectively mitigating interference from noisy labels. Specifically, the Double Feature Representation (DFR) method is introduced, employing semantic and uncertainty features to represent the semantic representation and fuzziness of samples. With a double feature, we propose a novel cross-modal similarity metric - the Self-reflective Similarity Metric (SSM), which judges sample similarity by integrating semantic discrepancy and fuzziness, enabling the model to adaptively weaken semantic discrepancy according to uncertainty level. The proposed method is plug-and-play, enabling seamless integration into diverse objective functions to enhance model robustness and reliability. Extensive experiments on benchmark datasets demonstrate that RSH outperforms existing methods. Code is available at https://github.com/QinLab-WFU/RSH.

Conditioned Sequence Models (CSMs) learn policies by treating return-to-go (RTG) as a control signal. However, existing CSMs often treat the RTGs as simple numerical inputs rather than aligning them with the performance of their policies. In this paper, we propose Q-ALIGN DT, a framework that enforces this alignment by ensuring the $Q$-value of the output policy is consistent with the input RTG. By leveraging a $Q$ function to provide dense guidance to CSMs and further fine-tuning it using an *RTG-perturbation* technique with the CSM, our method ensures that higher RTGs are consistently mapped to trajectories with higher expected returns. Theoretically, we show that Q-ALIGN DT can efficiently learn the desired policy and output a near-optimal one when the RTG is sufficiently high. Empirically, we demonstrate through extensive experiments that Q-ALIGN DT achieves superior controllability and performance across the D4RL benchmark. Remarkably, our model effectively learns a structured family of policies that maintains precise alignment and generalizes to tasks like velocity-tracking where prior methods fail.

Boundary representation (B-rep) is the industry standard for computer-aided design (CAD). While deep learning shows promise in processing B-rep models, existing methods suffer from a representation gap: continuous approaches offer analytical precision but are visually abstract, whereas discrete methods provide intuitive clarity at the expense of geometric precision. To bridge this gap, we introduce Brep2Shape, a novel self-supervised pre-training framework designed to align abstract boundary representations with intuitive shape representations. Our framework employs a geometry-aware task where the model learns to predict dense spatial points from parametric Bézier control points, enabling the network to better understand physical manifolds derived from abstract coefficients. To enhance this alignment, we propose a dual transformer backbone with parallel streams that independently encode surface and curve tokens to capture their distinct geometric properties. Additionally, the topology attention is integrated to model the inherent interdependencies between surfaces and curves, thereby maintaining topological consistency. Experimental results demonstrate that Brep2Shape offers significant scalability, achieving state-of-the-art accuracy and faster convergence across various downstream tasks. Code is available at this repository: https://github.com/thuml/Brep2Shape.

Self-correction in language models remains elusive. In this work, we explore whether language models can explicitly localize errors in incorrect reasoning, as a path toward building AI systems that can effectively correct themselves. We introduce a prompting method that structures reasoning as discrete, semantically coherent thought steps, and show that models can localize errors more reliably within this structure than in conventional, unstructured chain-of-thought reasoning. Motivated by how the human brain monitors errors at discrete decision points and resamples alternatives, we introduce Iterative Correction Sampling of Thoughts (Thought-ICS), a self-correction framework. Thought-ICS iteratively prompts the model to generate reasoning one discrete and complete thought at a time—where each thought represents a deliberate decision by the model—creating natural boundaries for precise error localization. Upon verification, the model localizes the first erroneous step, and the system backtracks to generate alternative reasoning from the last correct point. When asked to correct reasoning verified as incorrect by an oracle, Thought-ICS achieves 20-40% self-correction lift. In a completely autonomous setting without external verification, it outperforms contemporary self-correction baselines.

3D hierarchical semantic segmentation (3DHS) is crucial for embodied intelligence that demands the coarse-to-fine grained and multi-hierarchy understanding of 3D scenes. 3DHS tasks can be addressed by multi-label learning, but facing two issues: I) learning multiple labels for each point with a shared model can lead to multi-hierarchy conflicts in cross-hierarchy optimization, and II) the class imbalance issue is inevitable across multiple hierarchies of 3D scenes, making the model easily be dominated by major classes. To address these issues, we propose a novel multi-label learning with contrastive cluster self-supervision framework for 3DHS. Specifically, we propose a late-decoupled multi-label learning 3DHS network which employs decoupled decoders with the coarse-to-fine hierarchical consistency guidance. This late-decoupled model architecture can mitigate the underfitting and overfitting conflicts among multiple hierarchies and also constrain the class imbalance problem within each individual hierarchy. Moreover, we introduce a 3DHS-oriented contrastive cluster self-supervision learning method, which learns cluster-wise point cloud features with contrastive loss and produces self-supervised information to enhance the class-imbalance segmentation. Extensive experiments on multiple datasets and backbones demonstrate that our approach promotes the multi-hierarchy balance and mitigates the class imbalance issue in 3DHS tasks.

Electrocardiography (ECG) is a cornerstone of cardiac assessment, making the learning of informative ECG representations fundamental to tasks ranging from disease diagnosis to clinical report generation. However, existing methods operate almost exclusively in the observable ECG signal space. In practice, the standard twelve-lead ECG represents multiple projections of the same underlying cardiac electrical activity from different spatial orientations. Therefore, representation learning in the ECG space inevitably introduces substantial redundancy, which may lead to spurious correlations and increased risk of overfitting. To address this and motivated by the Frank vectorcardiogram (VCG) model, we propose learning a unified latent representation of cardiac electrical activity directly in the VCG space. We introduce LVCG, the first general self-supervised representation learning framework designed to operate in this physically grounded latent space. By learning view-invariant latent VCG representations rather than lead-specific artifacts, VCG minimizes redundancy and improves generalization. LVCG generally outperforms ECG-space baselines across tasks, demonstrating enhanced robustness and generalization, especially in domain shift settings. Our code has been made available at https://github.com/BosonHwang/LVCG.

Graph neural networks often degrade on heterophilous graphs because repeated neighbor aggregation can reinforce self-aligned low-frequency components while suppressing phase-inconsistent signals. We propose GESC, a complex-valued graph network that augments attention-based message passing with gauge-consistent U(1) transport and projection-based self-interference cancellation. For each transported neighbor message, GESC removes the component parallel to the target representation before computing attention and applies a sign-aware gate based on gauge-invariant complex alignment. We prove gauge equivariance of the hidden update and derive coefficient-frozen stability bounds showing that SIC contracts self-parallel message components. On nine benchmarks, GESC ranks first on seven datasets and remains within the top three on the other two. These results suggest that explicit self-parallel cancellation is an effective mechanism for improving message passing under heterophily. Our code is available at https://github.com/ChoiYoonHyuk/GESC.

For reinforcement learning in data-scarce domains like real-world robotics, intensive data reuse enhances efficiency but induces overfitting. While prior works focus on critic bias, representation-level instability in Self-Predictive Learning (SPL) under high Update-to-Data (UTD) regimes remains underexplored. To bridge this gap, we propose Robust Representation via Redundancy Reduction (R2R2), a regularization method within SPL. We theoretically identify that standard zero-centering conflicts with SPL's spectral properties and design a non-centered objective accordingly. We verify R2R2 on SPL-native algorithms like TD7. Furthermore, to demonstrate its orthogonality to prior advancements, we extend the state-of-the-art SimbaV2, which originally lacks SPL, by integrating a tailored SPL module, termed SimbaV2-SPL. Experiments across 11 continuous control tasks confirm that R2R2 effectively mitigates overfitting; specifically, at a UTD ratio of 20, it improves TD7 by $\sim$22\% and provides additional gains on top of SimbaV2-SPL, which itself establishes a new state-of-the-art. The code can be found at [this link](https://github.com/songsang7/R2R2).

Randomized self-reductions (RSRs) express $f(x)$ using $f$ evaluated at random correlated points, enabling self-correcting programs, instance-hiding protocols, and applications in complexity theory and cryptography. Yet discovering RSRs has required manual expert derivation for over 40 years, limiting their practical use. We present Bitween for automated RSR learning. First, we formalize RSR learning with sample complexity analysis under correlated sampling. Second, we develop Vanilla Bitween, which integrates multiple backends (linear regression, genetic programming, symbolic regression, and mixed-integer programming). The linear regression backend outperforms the others, discovering RSRs for 43 of 80 functions (54%) in RSR-Bench, our benchmark suite, including the first known reduction for sigmoid. Third, we introduce Agentic Bitween, a neuro-symbolic approach where LLM agents propose novel query functions beyond the fixed set ($x+r$, $x-r$, $x \cdot r$, $x$, $r$) in prior work. Agentic Bitween discovers RSRs for 64 of 80 functions (80%), outperforming pure neural baselines in both RSR discovery and verification accuracy.

A common assumption in representation learning is that globally well-distributed embeddings support robust and generalizable representations. This focus has shaped both training objectives and evaluation protocols, implicitly treating global geometry as a proxy for representational competence. While global geometry effectively encodes which elements are present, it is often insensitive to how they are composed. We investigate this limitation by testing the ability of geometric metrics to predict compositional binding across 21 vision encoders. We find that standard geometry-based statistics exhibit near-zero correlation with compositional binding. In contrast, functional sensitivity, as measured by the input-output Jacobian, reliably tracks this capability. We further provide an analytic account showing that this disparity arises from objective design, as existing losses explicitly constrain embedding geometry but leave the local input-output mapping unconstrained. These results suggest that global embedding geometry captures only a partial view of representational competence and establish functional sensitivity as a critical complementary axis for modeling composite structure.

In streaming Reinforcement Learning (RL), transitions are observed and discarded immediately after a single update. While this minimizes resource usage for on-device applications, it makes agents notoriously sample-inefficient, since value-based losses alone struggle to extract meaningful representations from transient data. We propose extending Self-Predictive Representations (SPR) to the streaming pipeline to maximize the utility of every observed frame. However, due to the highly correlated samples induced by the streaming regime, naively applying this auxiliary loss results in training instabilities. Thus, we introduce orthogonal gradient updates relative to the momentum target and resolve gradient conflicts arising from streaming-specific optimizers. Validated across the Atari, MinAtar, and Octax suites, our approach systematically outperforms existing streaming baselines. Latent-space analysis, including t-SNE visualizations and effective-rank measurements, confirms that our method learns significantly richer representations, bridging the performance gap caused by the absence of a replay buffer, while remaining efficient enough to train on just a few CPU cores.

Analyzing attention weights has become a standard approach for interpreting the information flow of Large Language Models (LLMs). However, this approach has significant limitations as it neglects the geometric properties of the value vectors being aggregated. To address this gap, we introduce \emph{Contribution Weights}, a projection-based metric that quantifies a token's influence by accounting for it's attention weight, value magnitude, and directional alignment with the layer output. We demonstrate that contribution weights provide a more faithful measure of token importance, consistently outperforming attention-based metrics in identifying semantically critical tokens across different decoder-only models, tasks, and datasets. Further, our metric enables novel mechanistic analysis of \emph{attention sinks}. While previous work characterized sinks as passive repositories for excess attention, we reveal they serve an active functional role, suppressing information through a convex relationship between sink rate and output norm, stabilizing representations by opposing the semantic drift of low-confidence tokens.

Federated fine-tuning of Large Language Models faces severe statistical heterogeneity. However, existing model-level defenses often overlook the root cause: intrinsic data distribution mismatches. In this work, we first establish Federated Self-Distillation (FedSD) as a fundamental and potent strategy. By projecting client representations into a smoothed ``model-understanding space,'' FedSD alone serves as a universal booster, demonstrating superior performance over conventional algorithms. Despite its success, we identify a subtle trade-off termed the Rewrite Paradox---unconstrained self-distillation can inadvertently increase hallucinations and redundancy. To refine this paradigm, we further propose FedSDR (Federated Self-Distillation with Rectification), the ultimate reinforced framework. It augments FedSD with a dual-stream mechanism: a local LoRA-S (Smoothing) branch to implicitly absorb heterogeneity via distilled data, and a parallel global LoRA-R (Rectification) branch anchored to raw data to enforce factual correctness. By selectively aggregating only LoRA-R, FedSDR yields a globally aligned and faithful model. Extensive experiments verify its superior performance.

Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive task-specific datasets. However, MLIPs transfer inconsistently across domains, with representations that often loose accessible composition and structure information. To address this, we present TriForces, a model-agnostic three-stream framework that separates composition and structure information, combined with self-supervised learning to preserve transferable representations. TriForces improves performance on MatBench and QM9 over baselines without needing DFT labels and enables efficient similar structure retrieval through its learned latent space. On OMat24, in limited-data training regime, TriForces reduces energy MAE by 57\% at 20K samples only and improves force MAE across sample sizes. We release pretrained TriForces variants across multiple MLIP architectures with code at https:/github.com/Ramlaoui/triforces.

Neural simulators promise efficient surrogates for physics simulation, but scaling them is bottlenecked by the prohibitive cost of generating high-fidelity training data. Pre-training on abundant off-the-shelf geometries offers a natural alternative, yet faces a fundamental gap: supervision on static geometry alone ignores dynamics and can lead to negative transfer on physics tasks. We present GeoPT, a unified pre-trained model for general physics simulation based on lifted geometric pre-training. The core idea is to augment geometry with synthetic dynamics, enabling dynamics-aware self-supervision without physics labels. Pre-trained on over one million samples, GeoPT consistently improves industrial-fidelity benchmarks spanning fluid mechanics for cars, aircraft, and ships, and solid mechanics in crash simulation, reducing labeled data requirements by 20-60% and accelerating convergence by 2$\times$. These results show that lifting with synthetic dynamics bridges the geometry-physics gap, unlocking a scalable path for neural simulation and potentially beyond. Code is available at https://github.com/Physics-Scaling/GeoPT.