ICML 2026 Papers

Computational identification of lipid-binding proteins is critical for both fundamental research and therapeutic development. Existing models are typically trained in a fully supervised manner, treating unlabeled samples as negatives. However, missing evidence does not imply non-binding, leading to systematic false negatives. Pocket-level lipid-binding prediction also remains underexplored compared to residue- or sequence-level approaches. To bridge these gaps, we present **LipoPU**, a pocket-centric predictor that formulates lipid-binding learning under a ranking-based positive-unlabeled objective, and supports both binary lipid-binding detection and multi-label lipid category prediction. LipoPU learns an attention-based pocket representation that is robust to ambiguous pocket definitions while providing residue-level interpretability. Experiments show consistent gains over supervised baselines and prior pocket-level work, and a structural case study recovers a literature-supported allosteric lipid-binding pocket while highlighting biologically informative residues.

Value factorization eases non-stationarity in MARL, but its static coordination assumptions hinder generalization on long-horizon tasks with shifting dependencies. Prior VQ-VAE methods abstract trajectories yet miss time-varying inter-agent dependencies. We present TACTIC, a CTDE framework with three components: (i) VQ-VAE-based trajectory abstraction that learns discrete task-semantic classes; (ii) semantic-conditioned sparse coordination graphs that adapt dependencies by pruning edges according to variance-based pairwise payoff sensitivity; and (iii) a pretrained, frozen trajectory-class predictor that conditions local policies while decoupling task recognition from control. On SMAC and SUMO, TACTIC shows strong overall competitiveness and adaptive coordination under sparse rewards and dynamic task structures.

Graph generative models perform well on small structured data but struggle to scale to large, complex structures. Hierarchical approaches improve scalability but often ignore node and edge features, which are critical in real-world applications, particularly for hypergraphs that model higher-order relationships. In this paper, we propose FAHNES (**f**eature-**a**ware (**h**yper)graph generation via **ne**xt-**s**cale prediction), a hierarchical framework that jointly generates topology and features for graphs and hypergraphs. FAHNES builds multi-scale representations through node coarsening and localized expansion, guided by a novel hierarchical scale encoding that controls granularity and ensures cross-scale consistency. Experiments on synthetic, 3D mesh, and graph point cloud datasets demonstrate competitive or state-of-the-art performance while uniquely scaling to featured large-scale graphs and hypergraphs. Our code is open source.

Taxonomies provide key information about the semantic relationships between concepts and the inherent organization of vision and language. Despite their impressive capabilities, large multimodal models (LMMs) often lack taxonomic knowledge, leading to low hierarchical visual recognition (HVR) consistency. These models typically only rely on language modeling objectives during fine-tuning and lack explicit taxonomy-aware regularization. To address this, we propose Hierarchical Representation Regularization (HiR$^2$), a simple plug-and-play regularizer that improves hierarchical consistency in LMMs. Specifically, we introduce a semantic-aware visual tree construction framework that extracts coarse-to-fine visual features from intermediate LLM layers guided by textual cues. The regularizer combines two complementary objectives: a taxonomic entailment loss that enforces hierarchy via hyperbolic entailment cones in the Lorentz model, and a discriminative dispersive loss that promotes angular separation of semantically similar embeddings on the unit sphere without disturbing the radial hierarchical structure. Extensive experiments demonstrate that HiR$^2$ effectively captures taxonomic structures across diverse LMMs and fine-tuning methods. Code is available at https://github.com/PKUICST-MIPL/HiR2_ICML2026.

Subgoal-based policy tree search, which uses a policy to guide search, is effective for complex single-agent deterministic problems but often relies on explicit subgoal generation that can incur substantial overhead and hinders scalability. In this paper, we overcome these limitations by using a learned ``rerooter'' through the recently-introduced $\sqrt{\text{LTS}}$ algorithm. A *rerooter* implicitly decomposes the problem into soft subtasks. While previous work focused on the formal guarantees for given or handcrafted rerooters, in this work we propose three rerooter designs: (i) a clustering-based rerooter that exploits global state-space structure, (ii) a heuristic-based rerooter that leverages learned cost-to-go estimates, and (iii) a hybrid that combines both signals. Our framework avoids having to explicitly reconstruct and reason over generated subgoals, thereby enabling scalable allocation of search effort with significantly lower computational overhead. Empirically, our rerooting-based methods scale to complex environments where subgoal-based policy tree search fails, and achieve state-of-the-art online training efficiency on the domains tested.

Mixture-of-Experts (MoE) models scale large language models efficiently by sparsely activating experts, but once an expert is selected, it is executed fully. Hence, the trade-off between accuracy and computation in an MoE model typically exhibits large discontinuities. We propose Mixture of Slimmable Experts (MoSE), an MoE architecture in which each expert has a nested, slimmable structure that can be executed at variable widths. This enables conditional computation not only over which experts are activated but also over how much of each expert is utilized. Consequently, a single pretrained MoSE model can support a more continuous spectrum of accuracy-compute trade-offs at inference time. We present a simple and stable training recipe for slimmable experts under sparse routing, combining multi-width training with standard MoE objectives. During inference, we explore strategies for runtime width determination, including a lightweight test-time training mechanism that learns how to map router confidence/probabilities to expert widths under a fixed budget. Experiments on GPT-style models, various routing regimes, zero-shot downstream reasoning benchmarks, and continual pre-training adaptation of DeepSeek model show that MoSE matches or improves standard MoE at full width and consistently shifts the compute-quality frontier toward lower inference FLOPs. The code can be found at: https://github.com/tnurbek/mose.

Large language models (LLMs) can reveal and amplify societal biases during chain-of-thought (CoT) generation. We present COFT (Chain of Fair Thought), a training-free decoding method that applies token-level fairness control at decode time, with distribution-free marginal validity guarantees (under exchangeability) for any frozen causal language model. COFT operates in three stages. First, it creates a masked counterfactual prompt by replacing sensitive spans with neutral tokens. Second, it compares the factual and masked logit distributions through lightweight logit fusion to attenuate attribute-driven biases. Third, it uses dual-branch split-conformal calibration to certify per-step candidate token sets at a user-chosen risk level. We evaluate COFT across six models and multiple bias benchmarks. Our method reduces standard bias metrics by 30–55\% (median 38\%) while preserving task utility and language quality. Reasoning accuracies remain unchanged within run-to-run noise margins. The computational overhead is modest, equivalent to one additional cached forward pass (<=11%). COFT offers a clear, auditable path to safer CoT generation with significant bias reduction, negligible utility loss, and no requirement for retraining, auxiliary classifiers, or weight access.

Diffusion models often yield highly curved trajectories and noisy score targets due to an uninformative, memoryless forward process that induces independent data-noise coupling. We propose Adjoint Schrödinger Bridge Matching (ASBM), a generative modeling framework that recovers optimal trajectories in high dimensions via two stages. First, we view the Schrödinger Bridge (SB) forward dynamic as a coupling construction problem and learn it through a data-to-energy sampling perspective that transports data to an energy-defined prior. Then, we learn the backward generative dynamic with a simple matching loss supervised by the induced optimal coupling. By operating in a non-memoryless regime, ASBM produces significantly straighter and more efficient sampling paths. Compared to prior works, ASBM scales to high-dimensional data with notably improved stability and efficiency. Extensive experiments on image generation show that ASBM improves fidelity with fewer sampling steps. We further showcase the effectiveness of our optimal trajectory via distillation to a one-step generator.

Post-training compression is currently divided into two contrasting regimes. On the one hand, fast, data-free, and model-agnostic methods (e.g., NF4 or HQQ) offer maximum accessibility but suffer from functional collapse at extreme bit-rates below 4 bits. On the other hand, techniques leveraging calibration data or extensive recovery training achieve superior fidelity but impose high computational constraints and face uncertain robustness under data distribution shifts. We introduce EntQuant, a framework that unites the advantages of these distinct paradigms. By matching the performance of data-dependent methods with the speed and universality of data-free techniques, EntQuant enables practical utility in the extreme compression regime. Our method decouples numerical precision from storage cost via entropy coding, compressing a 70B parameter model in less than 10 minutes. We demonstrate that EntQuant does not only achieve state-of-the-art results on standard evaluation sets and models, but also retains functional performance on more complex benchmarks with instruction-tuned models, all at modest inference overhead.

Exams are a fundamental test of expert-level intelligence and require integrated understanding, reasoning, and generation. Existing exam-style benchmarks mainly focus on understanding and reasoning tasks, and current generation benchmarks emphasize the illustration of world knowledge and visual concepts, neglecting the evaluation of rigorous drawing exams. We introduce GenExam, the first benchmark for multidisciplinary text-to-image exams, featuring 1,000 samples across 10 subjects with exam-style prompts organized under a four-level taxonomy. Each problem is equipped with ground-truth images and fine-grained scoring points to enable a precise evaluation of semantic correctness and visual plausibility. Experiments on 17 text-to-image and unified models demonstrate the great challenge of GenExam and the huge gap where open-source models consistently lag behind the leading closed-source ones. By framing image generation as an exam, GenExam offers a rigorous assessment of models' ability to integrate understanding, reasoning, and generation, providing insights on the path to intelligent generative models. Our benchmark and evaluation code will be released.

Frozen self-supervised representations often transfer well with only a few labels across many semantic tasks. We argue that a single geometric quantity, *directional* CDNV (decision-axis variance), sits at the core of two favorable behaviors: strong few-shot transfer within a task, and low interference across many tasks. We show that both emerge when variability *along* class-separating directions is small. First, we prove sharp non-asymptotic multiclass generalization bounds for downstream classification whose leading term is the directional CDNV. The bounds include finite-shot corrections that cleanly separate intrinsic decision-axis variability from centroid-estimation error. Second, we link decision-axis collapse to multitask geometry: for independent balanced labelings, small directional CDNV across tasks forces the corresponding decision axes to be nearly orthogonal, helping a single representation support many tasks with minimal interference. Empirically, across SSL objectives, directional CDNV collapses during pretraining even when classical CDNV remains large, and our bounds closely track few-shot error at practical shot sizes. Additionally, on synthetic multitask data, we verify that SSL learns representations whose induced decision axes are nearly orthogonal.

Large language models~(LLMs) are trained on heterogeneous multilingual corpora, yet existing policy optimization methods often implicitly restrict each training question to a single response language or rely on a fixed dominant language for supervision. We propose language-routed policy optimization (LRPO), an online reinforcement learning framework that treats language as a selectable variable. LRPO elicits multilingual rollouts for each training question and integrates their relative quality into preference-based policy updates, increasing the diversity and informativeness of training signals under the fixed rollout budget. To adaptively determine which languages to explore during reinforcement learning, we introduce a trainable language router formulated as a multi-armed bandit, balancing exploration of underutilized languages with exploitation of more informative ones. Extensive experiments show that LRPO consistently improves multilingual performance, demonstrating that adaptive language routing enables effective cross-lingual knowledge exploitation for training. We release all the resources at \url{https://github.com/Guochry/LRPO}.

Multimodal Large Language Models (MLLMs) possess intrinsic reasoning and world-knowledge capabilities, yet adapting them for dense retrieval remains challenging. Existing approaches rely on invasive parameter updates, such as full fine-tuning and LoRA, which may disrupt the pre-trained semantic space and impair the structured knowledge essential for reasoning. To address this, we propose **SLQ**, a parameter-efficient tuning framework that adapts MLLMs for retrieval while keeping the backbone entirely frozen. SLQ introduces a small set of **Shared Latent Queries** that are appended to both text and image tokens, leveraging the model’s native causal attention to aggregate multimodal context into a unified embedding space. Furthermore, to better evaluate retrieval beyond superficial pattern matching, we construct **KARR-Bench**, a benchmark designed for knowledge-aware reasoning retrieval. Extensive experiments show that SLQ outperforms full fine-tuning and LoRA on COCO and Flickr30K, while achieving competitive performance on MMEB and yielding substantial gains on KARR-Bench, validating that preserving the pre-trained representations via non-invasive adaptation is an effective strategy for MLLM-based retrieval. The code is available under: https://github.com/CnFaker/SLQ.

Existing prompt learning for VLMs exhibits a modality asymmetry, predominantly optimizing text tokens while still relying on frozen visual encoder as holistic extractor and neglecting the spectral granularity essential for fine-grained discrimination. To bridge this, we introduce Disentangling Spectral Granularity for Prompt Learning (SpecPL), which approaches prompt learning from a novel spectral perspective via Counterfactual Granule Supervision. Specifically, we leverage a frozen VAE to decompose visual signals into semantic low-frequency bands and granular high-frequency details. A frozen Visual Semantic Bank anchors text representations to universal low-frequency invariants, mitigating overfitting. Crucially, fine-grained discrimination is driven by counterfactual granule training: by permuting high-frequency signals, we compel the model to explicitly distinguish visual granularity from semantic invariance. Uniquely, SpecPL serves as a universal plug-and-play booster, revitalizing text-oriented baselines like CoOp and MaPLe via visual-side guidance. Experiments on 11 benchmarks demonstrate competitive state-of-the-art performance, achieving a new performance ceiling of 81.51\% harmonic-mean accuracy. These results validate that spectral disentanglement with counterfactual supervision effectively bridges the gap in the stability-generalization trade-off.

Softmax-based dot-product attention is a cornerstone of Transformer architectures, enabling remarkable capabilities such as in-context learning. However, as context lengths increase, a fundamental limitation of the softmax function emerges: it tends to diffuse probability mass to irrelevant tokens degrading performance in long-sequence scenarios. Furthermore, attempts to sharpen focus by lowering softmax temperature hinder learnability due to vanishing gradients. We introduce LUCID Attention, an architectural modification that applies a preconditioner to the attention probabilities. This preconditioner, derived from exponentiated key-key similarities, minimizes overlap between the keys in a Reproducing Kernel Hilbert Space, thus allowing the query to focus on important keys among large number of keys accurately with same computational complexity as standard attention. Additionally, LUCID's preconditioning-based approach to retrieval bypasses the need for low temperature and the learnability problems associated with it. We validate our approach by training $\sim$1 billion parameter language models evaluated on up to 128K tokens. Our results demonstrate significant gains on long-context retrieval tasks, specifically retrieval tasks from BABILong, RULER, SCROLLS and LongBench. For instance, LUCID achieves up to 18\% improvement in BABILong and 14\% improvement in RULER multi-needle performance compared to standard attention.

Large Language Models (LLMs) are vulnerable to backdoor attacks, yet we observe that many LLM backdoors do not survive when end users perform supervised fine-tuning (SFT). In this work, we provide a geometric explanation: by probing the backdoor objective under controlled weight perturbations, we find that conventional poisoning often drives the backdoor loss to a narrow and sharp basin; consequently, even modest parameter drift induced by downstream SFT can push the model out of the low-loss and high-ASR region, leading to rapid backdoor forgetting. Motivated by this insight, we propose BAD-BOOM, a resilient backdoor attack via broader smoothness minimization, which explicitly broadens and smooths the backdoor basin. BAD-BOOM extends sharpness-aware minimization with a Fisher-induced ellipsoidal constraint that allocates larger perturbation budgets to backdoor-sensitive parameters, encouraging solutions whose neighborhoods also maintain low backdoor loss. Across two threat settings, three attack scenarios, three open-source LLMs, and three trigger-free downstream SFT tasks, BAD-BOOM consistently preserves high ASR while maintaining competitive utility. The code is available at https://github.com/xingyizhao/BAD-BOOM.

Large Language Models exhibit paradoxical fragility in fundamental arithmetic, implying a disconnect between internal computation and discrete output. By analyzing the residual stream geometry during multi-operand addition, we identify the **Iso-Raw-Sum Trajectory (IRST)**, a topological manifold where representations are anchored by semantic digits and modulated by continuous carry fibers. We propose the **Noisy Quantization Model**, which frames arithmetic errors as *topological slippages* caused by internal neural noise pushing a continuous, latent *carry potential* across quantization thresholds. This geometric framework further elucidates *probe versatility*, explaining how lightweight probes can disentangle conflicting latent signals (such as ground truth versus hallucination) from a single activation vector. Finally, we validate these insights through a geometric consistency check method that effectively detects and corrects these quantization failures during inference.

Large language models (LLMs) are often hypothesized to perform implicit Bayesian inference, yet a key coherence condition—the martingale property of predictive beliefs—has been shown to fail in controlled synthetic in-context learning settings. We revisit this question in a more typical usage regime: generic multiple-choice question answering. Exploiting the discrete answer space, we compute exact predictive distributions and study belief dynamics induced by autoregressive answer resampling. We introduce prompted predictive resampling (PPR), where an LLM generates a sequence of answers to the same question. Empirically, PPR reveals early-stage belief drift, indicating martingale violations. However, after sufficient resampling steps, the belief process self-stabilizes and converges to a coherent predictive distribution. Based on this observation, we further propose (i) a seed-answer prompting strategy to accelerate stabilization, and (ii) a self-consistency loss that amortizes early-stage drift into the model via fine-tuning. Experiments on multiple-choice QA benchmarks show that our methods substantially reduce belief drift and improve predictive coherence without sacrificing accuracy.

In this work, we propose One-shot Entropy Minimization (EM), a simple and fully unsupervised post-training approach that significantly improves reasoning and generation performance using only a single unlabeled data and approximately ten gradient steps. To avoid data contamination, we pretrain a 7-billion-parameter language model from scratch with strictly decontaminated data. Despite its extreme simplicity, one-shot EM yields substantial performance gains and improves reasoning abilities across a broad range of domains, including mathematical reasoning, logical reasoning, and coding. We further show that entropy minimization induces a characteristic right-skewed logit shift, amplifying high-probability tokens while suppressing low-probability tails, in contrast to reinforcement learning. Our findings suggest that entropy minimization primarily acts as a distribution shaping mechanism rather than a conventional learning process, offering an efficient and practical algorithm for post-training large language models.