ICML 2026 Papers

Graph anomaly detection (GAD) is a fundamental task in graph learning. However, most existing methods rely on the homophily assumption, which posits that connected nodes tend to share the same labels. This assumption often fails in the presence of edge heterophily, leading to degraded performance. We first observe that down-weighting heterophilic edges, relative to the original or randomly weighted graphs, results in a more concentrated spectral energy distribution, thereby facilitating the learning of discriminative spectral representations. Moreover, existing methods typically embed graphs in Euclidean spaces, neglecting the importance of heterophily in manifold spaces. Motivated by these observations, we propose HSMAD, a novel framework for GAD. It consists of two key components: the Heterophily-Weighted Spectral Filtering module, which reconstructs the Laplacian using heterophily-based edge weighting for spectral filtering, and the Heterophily-Routed Manifold Update module, which routes neighborhood messages to the appropriate manifold for node feature updates, enabling curvature-adaptive representation learning. These spectral and geometric representations are jointly leveraged for anomaly detection. Extensive experiments on six real-world datasets show that HSMAD achieves state-of-the-art performance across the average F1-Macro, AUROC, AUPRC, and G-Mean. Specifically, the average F1-Macro score improves by 2.66% over the best-performing method.

To support long-term interaction in complex environments, LLM agents require memory systems that manage historical experiences. Existing approaches either retain full interaction histories via passive context extension, leading to substantial redundancy, or rely on iterative reasoning to filter noise, incurring high token costs. To address this challenge, we introduce SimpleMem, an efficient memory framework based on semantic lossless compression. We propose a three-stage pipeline designed to maximize information density and token utilization: (1) Semantic Structured Compression, which distills unstructured interactions into compact, multi-view indexed memory units; (2) Online Semantic Synthesis, an intra-session process that instantly integrates related context into unified abstract representations to eliminate redundancy; and (3) Intent-Aware Retrieval Planning, which infers search intent to dynamically determine retrieval scope and construct precise context efficiently. Experiments on benchmark datasets show that our method consistently outperforms baseline approaches in accuracy, retrieval efficiency, and inference cost, achieving an average F1 improvement of 26.4% in LoCoMo while reducing inference-time token consumption by up to 30×, demonstrating a superior balance between performance and efficiency. Code is available at https://github.com/aiming-lab/SimpleMem.

Patient-level sepsis prediction requires models that track clinical deterioration over time and integrate heterogeneous structured evidence from electronic health records. We present PathwayLLM, a trajectory-based framework that grounds prediction on temporal signals, graph-structured evidence, and pathway-level clinical information derived from statistical dependency discovery. PathwayLLM follows a three-stage design. First, each observation window is encoded from multiple structured views, including physiological measurements, temporal dynamics, a heterogeneous patient-diagnosis-medication graph, and dependency-derived pathway signals. Second, these representations are injected into a pretrained language model as auxiliary contextual embeddings so that risk prediction and evidence-conditioned explanations can be learned jointly. Third, a Clinical Trajectory LSTM with Deterioration Attention aggregates window-level representations to highlight critical deterioration points and produce patient-level risk scores. On MIMIC-IV (15,410 ICU patients; 8.45% sepsis prevalence), PathwayLLM achieves AUROC 0.891 and AUPRC 0.724, outperforming strong time-series and pretrained baselines. External validation on eICU achieves AUROC 0.842 zero-shot and 0.867 after light fine-tuning. Ablation studies indicate that trajectory aggregation and structured clinical signals are key contributors, and clinician review suggests coherent, interpretable, and clinically relevant explanations.

Counterfactual explanations (CEs) are essential for actionable recourse, yet their reliability is often compromised in low-density regions, where classifiers exhibit high variance. Unlike existing methods that rely on expensive ensemble intersections to define stability, we propose DensityFlow, a generative framework that constructs robust CEs by adhering to the high-confidence data manifold. Specifically, we model the counterfactual generation as continuous-time dynamics parameterized by Neural ODE, guided by a differentiable density score to actively avoid uncertain, low-density areas. This density score is learned via Noise Contrastive Estimation, effectively leveraging a $(K{+}1)$-way discriminator to estimate density ratios. For black-box settings, we introduce a local proxy distillation mechanism that aligns a lightweight surrogate with the target model strictly within the trajectory of CE generation, enabling efficient gradient-based optimization with minimal queries. Experiments demonstrate that \textit{DensityFlow} achieves superior validity under model multiplicity while significantly reducing query costs compared to ensemble-based baselines. Our implementation is available at \url{https://github.com/G-AILab/DensityFlow}.

Reinforcement learning with verifiable rewards (RLVR) efficiently scales the reasoning ability of large language models (LLMs) but is bottlenecked by scarce labeled data. Reinforcement learning with intrinsic rewards (RLIR) offers a scalable alternative via self-rewarding, yet often suffers from instability and inferior performance. We trace this gap to a systemic bias in confidence-coupled self-rewarding: the model tends to over-reward high-confidence mistakes, forming a \textbf{self-confirming loop}. We quantify this feedback-loop bias with three metrics: reward noise magnitude ($\rho_{\text{noise}}$), policy–reward coupling ($\rho_{\text{selfbias}}$), and over-/under-reward skew ($\rho_{\text{symbias}}$). Our analyses show a compounding effect where strong coupling amplifies confidence-conditioned errors and drives a drift toward over-reward, leading to instability and a lower performance ceiling. To mitigate this, we propose reinforcement learning with ensembled rewards (\textbf{RLER}), which aggregates diverse models with adaptive reward interpolation and disagreement-aware rollout selection to reduce coupling and suppress over-reward drift. Extensive experiments show that RLER improves by 6.2\% over the best RLIR baseline and is within 3.6\% of RLVR, while exhibiting stable scaling on unlabeled samples.

Protein automodeling from cryo-EM density maps faces unique challenges in enforcing physicochemical validity and managing conformational heterogeneity. Current solvers are often limited to static predictions or require computationally intensive heuristic searches. We present CryoACE, an end-to-end framework that reconstructs precise atomic graphs for both homogeneous and heterogeneous structures. Our method features two key innovations: an atom-centric reconstruction paradigm, where density features are sampled directly at atomic coordinates and iteratively recycled to refine structures—replacing expensive voxel convolutions for efficient multimodal fusion—and a training-free guidance mechanism that leverages predicted local resolution priors to resolve dynamic ambiguity. Validated on a newly constructed high-quality dataset, CryoACE significantly outperforms existing baselines on static benchmarks and, for the first time, unveils atomic-level dynamic conformations on complex real-world datasets like EMPIAR-10345 without relying on pre-built static structures. We release our code, model weights, and dataset to facilitate future research.

Improving LLM performance on downstream tasks sometimes requires leveraging auxiliary datasets during post-training. In practice, however, developers face constraints on compute, labeling, and licensing costs that preclude using all available data, necessitating principled dataset-level selection. These constraints are increasingly shaped by dataset marketplaces, where data acquisition is governed by budgets and negotiation. We study dataset valuation as a subset selection problem during LLM post-training. Our goal is to identify and weight auxiliary datasets so as to maximize target task performance given constrained budgets. We first show that commonly used gradient alignment scores provide a reasonable yet incomplete valuation signal, as they ignore redundancy among datasets. To address this, we propose a scalable convex dataset-level valuation method based on kernel mean matching (KMM) in gradient space, which jointly accounts for alignment with the target task and redundancy across auxiliary datasets. Through extensive experiments across diverse post-training settings and tasks, we show that our approach consistently outperforms existing valuation baselines, achieving stronger performance with low computational overhead. Our results position dataset valuation as a practical decision tool for post-training data selection in market-constrained large language model settings.

The rise of model hubs has made it easier to access reusable model components, making model merging a practical tool for combining capabilities. Yet, this modularity also creates a *governance gap*: downstream users can recompose released weights into unauthorized mixtures that bypass safety alignment or licensing terms. Because existing defenses are largely post-hoc and architecture-specific, they provide inconsistent protection across diverse architectures and release formats in practice. To close this gap, we propose Trap$^{2}$, an architecture-agnostic protection framework that encodes protection into updates during fine-tuning, regardless of whether they are released as adapters or full models. Instead of relying on architecture-dependent approaches, Trap$^{2}$ uses weight re-scaling as a simple proxy for the merging process. It keeps released weights effective in standalone use, but degrades them under re-scaling that often arises in merging, undermining unauthorized recomposition.

Dynamic Sparse Training (DST) methods train neural networks by maintaining sparsity while dynamically adapting the network topology. Despite the promise of reduced computation, DST methods converge significantly slower than dense training, often requiring comparable training time to achieve similar accuracy. We demonstrate both analytically and empirically that Batch Normalization (BN) adversely affects sparse training, and propose SparseOpt — a sparsity-aware optimizer — to address this. Experiments on ResNet models across CIFAR-100 and ImageNet demonstrate consistently faster convergence and improved generalization with our proposed method. Our work highlights the limitations of current normalization layers in sparse training and provides the first systematic study of the interaction between Batch Normalization, sparse layers, and DST, taking a significant step toward making DST practically competitive with dense training.

Retrieval-augmented generation (RAG) for long-context question answering is bottlenecked by inference-time prefilling over large retrieved contexts. A common strategy is to precompute key–value (KV) caches for individual documents and selectively recompute a small subset of tokens to restore global causal dependencies, but existing methods rely on heuristics or representation discrepancies without modeling whether selected tokens can effectively influence generation. We cast selective KV recomputation as an information flow problem and show that a simple attention-norm signal from the query reliably identifies tokens that are both semantically relevant and structurally positioned to propagate information, when computed under an inference-consistent RoPE geometry. We therefore reconstruct global positional assignments for retrieved chunks and introduce an information-flow–guided chunk reordering strategy. Experiments on Large Language Model and Vision-Language Model benchmarks demonstrate consistent gains over prior methods under comparable latency.

Addressing Constrained Online Convex Optimization (COCO), we introduce CLASP (Convex Losses And Squared Penalties), a framework that minimizes cumulative loss together with squared constraint violations. We propose two variants of CLASP, CLASP-I and CLASP-F, allowing for a joint or separate handling of the static decision set and the time-varying constraints, a decoupling flexibility that affords simpler implementations when projections onto the static decision set are easy. Our theoretical analysis departs from prior work by fully leveraging the variety of \emph{cutter operators}, and contraction properties such as the strongly quasi-nonexpansiveness, a proof strategy not previously applied in this setting. For convex losses, both CLASP algorithms achieve regret $O\left(T^{\max\\{\beta,1-\beta\\}}\right)$ and cumulative squared penalty $O\left(T^{\\{1-\beta\\}}\right)$ for any $\beta \in (0,1)$. Most importantly, for strongly convex problems, we provide the first logarithmic guarantees on both regret and cumulative squared penalty: In the strongly convex case, both CLASP algorithms guarantee that the regret is upper bounded by $O( \log T )$ and the cumulative squared penalty is also upper bounded by $O( \log T )$.

Why depth yields a genuine computational advantage over shallow methods remains a central open question in learning theory. We study this question in a controlled high-dimensional Gaussian setting, focusing on compositional target functions. We analyze their learnability using an explicit three-layer fitting model trained via layer-wise spectral estimators. Although the target is globally a high-degree polynomial, its compositional structure allows learning to proceed in stages: an intermediate representation reveals structure that is inaccessible at the input level. This reduces learning to simpler spectral estimation problems, well studied in the context of multi-index models, whereas any shallow estimator must resolve all components simultaneously. Our analysis relies on Gaussian universality, leading to sharp separations in sample complexity between two and three-layer learning strategies.

Multi-agent debate (MAD) systems are often evaluated using binary correctness or peer agreement, yet such evaluations obscure how individual agents revise their answers during social interaction. We study the microscopic dynamics of answer revision in large language models (LLMs) using ConceptARC, a 2D grid-reasoning benchmark that admits quantitative distance measures between candidate solutions. By exposing a target model to controlled configurations of peer answers, we analyze how the likelihood and direction of revision depend on both social context and the distance between answers and the ground truth. We find that agents are more likely to revise when their answers are farther from the correct solution, and that revisions of incorrect answers exhibit a systematic contraction toward the ground truth, even when the final answer remains incorrect. Conversely, correct answers can be overturned by social pressure, particularly when wrong peers are near-correct. Together, these results show that multi-agent interaction induces structured, distance-aware movements in solution space that are invisible under binary correctness, clarifying when social reasoning leads to improvement, stability, or gradual regression in solution quality.

Wearable accelerometers enable large-scale health monitoring, yet learning robust human-activity representations has been constrained by scarce labeled data. While self-supervised learning offers a remedy, existing methods treat sensor streams as unstructured time series, overlooking the underlying biological structure of human movement, a factor we argue is critical for effective Human Activity Recognition (HAR). We introduce a novel tokenization strategy grounded in the *submovement theory* of motor control, which posits that continuous wrist motion is composed of elementary basis functions called submovements. We define our token as the *movement segment*, a computationally tractable unit of motion composed of a finite sequence of submovements. By pretraining a Transformer encoder via masked reconstruction of these tokens, we shift the learning focus from local waveform morphology to high-level structural and temporal organization. Pretrained on the NHANES corpus ($\approx$ 28k hours; $\approx$ 11k participants), our representations outperform strong wearable SSL baselines across six subject-disjoint HAR benchmarks. Code and pretrained weights are available at [https://prithvitarale.github.io/biopm-site/](https://prithvitarale.github.io/biopm-site/).

Task-vector–based model merging enables low-cost, training-free multi-task learning for large language models, but suffers from severe performance degradation due to task conflict. Prior mitigation strategies largely rely on validation data for costly hyperparameter tuning, limiting both interpretability and practicality. We therefore propose OPIC, an evolutionary optimization–based model merging framework. Our preliminary experiments reveal that the degradation of In-Context Learning (ICL) capabilities is a primary driver of task conflict. Motivated by this insight, we formulate model merging as an optimization problem with ICL preservation as the objective. OPIC introduces a hierarchical refinement operators and optimizes it using self-generated data, effectively eliminating the reliance on external validation sets. Experimental results demonstrate that OPIC achieves an average performance retention of 80.73%, outperforming SOTA methods and improving by up to 11.1% over recent validation-free approaches. In addition, OPIC is compatible with existing merging pipelines, offering a new alternative solution for deploying without validation dependencies. Code is available at: https://anonymous.4open.science/r/OPIC-CFFE.

The quadratic cost of attention limits the scalability of long-context LLMs, especially under limited hardware memory budgets. While attention is often sparse, existing static sparse methods cannot adapt to task- or input-dependent variations, and recent dynamic approaches rely on predefined templates or heuristics that may sacrifice generality. We propose Dynamic Hierarchical Sparse Attention (DHSA), a data-driven framework that predicts attention sparsity online while keeping the LLM backbone frozen. DHSA performs hierarchical routing by estimating importance at the chunk level and propagating it to token-level interactions, preserving causally important dependencies while enabling efficient sparsification. Across Needle-in-a-Haystack test, LongBench and RULER, DHSA maintains near-dense accuracy in highly sparse regimes, achieving 12--20% relative accuracy gains over Block Sparse Attention at comparable prefill cost. With a memory-efficient tiled backend, DHSA delivers up to $10\times$ prefill speedup at 128K context length. On LLaMA-3.1-8B (4-bit), DHSA scales to 100K context on a single 24GB GPU, where dense attention fails. We provide complementary GPU and CPU backends, enabling DHSA to run across diverse hardware environments and multiple open-weight model families. These results demonstrate DHSA as an efficient and adaptable solution for memory-constrained long-context LLM inference. Code is available at: https://github.com/xiongsiheng/DHSA.

Vision-language models (VLMs) such as CLIP have demonstrated remarkable zero-shot generalization, yet remain highly vulnerable to adversarial examples (AEs). While test-time defenses are promising, existing methods fail to provide sufficient robustness against strong attacks and are often hampered by high inference latency and task-specific applicability. To address these limitations, we start by investigating the intrinsic properties of AEs, which reveals that AEs exhibit severe feature inconsistency under progressive frequency attenuation. We further attribute this to the model's inherent spectral bias. Leveraging this insight, we propose an efficient test-time defense named Contrastive Spectral Rectification (CSR). CSR optimizes a rectification perturbation to realign the input with the natural manifold under a spectral-guided contrastive objective, which is applied input-adaptively. Extensive experiments across 16 classification benchmarks demonstrate that CSR outperforms the SOTA by an average of 18.1% against strong APGD with modest inference overhead. Furthermore, CSR exhibits broad applicability across diverse visual tasks. Code is available at https://github.com/Summu77/CSR.

Jung et al. (2025) introduce a hypothesis testing framework for guaranteeing agreement between large language models (LLMs) and human judgments, relying on the assumption that the model’s estimated confidence is monotonic with respect to human-disagreement risk. In practice, however, this assumption may be violated, and the generalization behavior of the confidence estimator is not explicitly analyzed. We mitigate these issues by learning a dedicated confidence estimator instead of relying on heuristic confidence signals. Our approach leverages simulated annotator diversity and a margin-based ranking formulation to explicitly model how confidently an LLM distinguishes between human-agreement and human-disagreement cases. We further derive generalization guarantees for this estimator, revealing a margin-dependent trade-off that informs the design of an adaptive estimator training procedure. When integrated into fixed-sequence testing, the learned confidence estimator yields improved ranking accuracy and empirically strengthens the monotonic relationship between confidence and disagreement risk, leading to higher success rates in satisfying target agreement levels across multiple datasets and judge models.

Diffusion models excel at generation, but their latent spaces are high dimensional and not explicitly organized for interpretation or control. We introduce ConDA (Contrastive Diffusion Alignment), a plug-and-play geometry layer that applies contrastive learning to pretrained diffusion latents using auxiliary variables (e.g., time, stimulation parameters, facial action units). ConDA learns a low-dimensional embedding whose directions align with underlying dynamical factors, consistent with recent contrastive learning results on structured and disentangled representations. In this embedding, simple nonlinear trajectories support smooth interpolation, extrapolation, and counterfactual editing while rendering remains in the original diffusion space. ConDA separates editing and rendering by lifting embedding trajectories back to diffusion latents with a neighborhood-preserving kNN decoder and is robust across inversion solvers. Across fluid dynamics, neural calcium imaging, therapeutic neurostimulation, facial expression dynamics, and monkey motor cortex activity, ConDA yields more interpretable and controllable latent structure than linear traversals and conditioning-based baselines, indicating that diffusion latents encode dynamics-relevant structure that can be exploited by an explicit contrastive geometry layer.