ICML 2026 Papers

Equivariant neural networks exploit underlying task symmetries to improve generalization, but strict equivariance constraints can induce more complex optimization dynamics that can hinder learning. Prior work addresses these limitations by relaxing strict equivariance during training, but typically relies on prespecified, explicit, or implicit target levels of relaxation for each network layer, which are task-dependent and costly to tune. We propose Recurrent Equivariant Constraint Modulation (RECM), a layer-wise constraint modulation mechanism that learns appropriate relaxation levels solely from the training signal and the symmetry properties of each layer's input-target distribution, without requiring any prior knowledge about the task-dependent target relaxation level. We demonstrate that under the proposed RECM update, the relaxation level of each layer provably converges to a value upper-bounded by its symmetry gap, namely the degree to which its input-target distribution deviates from exact symmetry. Consequently, layers processing symmetric distributions recover full equivariance, while those with approximate symmetries retain sufficient flexibility to learn non-symmetric solutions when warranted by the data. Empirically, RECM outperforms prior methods across diverse exact and approximate equivariant tasks, including the challenging molecular conformer generation on the GEOM-Drugs dataset.

Calibration, the alignment of predicted probabilities with true outcome frequencies, is essential for reliable decision-making. While extensively studied for classification and regression, calibration has not been formally addressed for probabilistic label ranking, where the goal is to predict a distribution over orderings of a label set. Naively treating rankings as classes ignores their structure and fails to capture important modalities such as pairwise and top-k predictions. We formalize calibration for label ranking and develop a hierarchy of notions covering full rankings, sub-rankings, and top-k rankings. We prove that full-rank calibration implies the others but not conversely, and sub-ranking and top-k calibration are incomparable. Empirically, we find popular label ranking models are often poorly calibrated, with substantial differences between sub-ranking and top-k metrics. Applying our framework to RLHF reward models, we find that calibration correlates strongly but not perfectly with benchmark accuracy, suggesting it captures a meaningful quality dimension beyond top-1 accuracy. These findings motivate future work on understanding the downstream effects of miscalibration and developing methods to correct it.

Loss spikes commonly emerge during neural network training with the Adam optimizer across diverse architectures and scales, yet their underlying mechanism remains elusive. While previous explanations attribute these phenomena to sharper loss landscapes at lower loss, we show that landscape geometry alone is insufficient to explain the phenomenon. In this work, we pinpoint the root cause in the internal dynamics of Adam's second moment estimator. We identify a critical ``decoupling'' mechanism where the adaptive preconditioner $v_t$ fails to track the instantaneous squared gradients $g_t^2$, causing the adaptive mechanism to effectively fail. This decoupling allows the preconditioner to decay autonomously despite rising gradients, which pushes the maximum eigenvalue of the preconditioned Hessian beyond the stability threshold $2/\eta$ for sustained periods, manifesting as dramatic loss spikes. Through a quadratic approximation analysis, we theoretically and experimentally characterize five distinct stages of spike evolution and propose a predictor for anticipating spikes based on gradient-directional curvature. We empirically find that the proposed loss spike mechanism, although derived from simplified models, generalizes well to practical scenarios ranging from small neural networks to large-scale Transformers.

Egocentric reasoning fundamentally differs from third-person understanding in LVLMs. Third-person settings offer wide and stable contexts with consistent global regularities, allowing models to utilize broad statistical correlations. In contrast, egocentric scenes are highly dynamic and heterogeneous, where decisive cues are localized and atypical. Therefore, robust egocentric reasoning requires models to focus on ''what is seen now'', i.e., the immediate visual input. However, existing methods tend to exhibit "inertial thinking'', relying excessively on language priors and global context. To address this limitation, we propose a novel three-stage Ego3S framework to ground models' reasoning in interaction evidence. Specifically, before training, we first utilize the counterfactual-based paradigm to select high-value samples that effectively activate multimodal reasoning, thus mitigating the over-reliance on language priors and global context. Moreover, we introduce an interaction-centric reward for reinforcement learning that strengthens the model’s sensitivity to localized interaction cues. Finally, during training, we employ a variance-aware learning schedule that monitors reward distributions to dynamically synchronize data selection with the evolving model competence. Experiments on five datasets show that our Ego3S consistently achieves superior performance using only 26.5% of the training data, while reducing computational costs by over 46%. Code is available at https://github.com/Mrshenshen/Ego3S.

Biomolecules such as proteins and small-molecule ligands play a central role in biological systems, arising from the tight interplay between sequence and three-dimensional structure. Recent generative models for biomolecular co-design aim to capture this interplay by jointly modeling coupled modalities. However, existing approaches largely adopt a parallel execution of marginal generative processes, implicitly enforcing fixed synchronous coupling. We argue that a critical but overlooked degree of freedom lies in how these marginal processes are \emph{temporally coupled} during training and generation, where inappropriate coupling can introduce high-variance supervision and inconsistent intermediate states, affecting modality consistency. To address this, we introduce GeoCoupling, a systematic framework that optimizes for temporal couplings between heterogeneous modalities. Empirical results across structure-based drug design and unconditional protein design demonstrate the learned couplings consistently outperform synchronous and randomly coupled baselines, yielding biomolecules with improved physical validity and diversity.

Large language model (LLM) watermarking has shown promise in detecting AI-generated content and mitigating misuse, with prior work claiming robustness against paraphrasing and text editing. In this paper, we argue that existing evaluations are not sufficiently adversarial, obscuring critical vulnerabilities and overstating the security. To address this, we introduce the *adaptive robustness radius*, a formal metric that quantifies the worst-case resilience of watermarks against adaptive adversaries. By lifting the paraphrase space into a KL-divergence ball, we approximate this radius and theoretically demonstrate that optimizing the attack context and model parameters can significantly reduce the approximated radius, making watermarks highly vulnerable to paraphrase attacks. Leveraging this insight, we propose RLCracker, a reinforcement learning (RL)–based adaptive attack that erases watermarks while preserving semantic fidelity. RLCracker requires only *limited* watermarked examples and *zero* access to the detector. Despite weak supervision, it empowers a 3B model to achieve 98.5\% removal success with minimal semantic shift on 1,500-token Unigram-marked texts after training on only *100* short samples. This performance dramatically exceeds 6.75\% by GPT-4o and generalizes across five model sizes over ten watermarking schemes. Our code is available in this repository.

By processing electronic health records (EHRs) as natural language sequences, large language models (LLMs) have shown potential in clinical prediction tasks such as mortality prediction and phenotyping. However, longitudinal or highly frequent EHRs often yield excessively long token sequences that result in high computational costs and even reduced performance. Existing solutions either add modules for compression or remove less important tokens, which introduce additional inference latency or risk losing clinical information. To achieve lossless compression of token sequences without additional cost or loss of performance, we propose Medical Token-Pair Encoding (MedTPE), a layered method that extends standard tokenisation for EHR sequences. MedTPE merges frequently co-occurring medical token pairs into composite tokens, providing lossless compression while preserving the computational complexity through a dependency-aware replacement strategy. Only the embeddings of the newly introduced tokens of merely 0.5-1.0\% of the LLM’s parameters are fine-tuned via self-supervised learning. Experiments on real-world datasets for two clinical scenarios demonstrate that MedTPE reduces input token length by up to 31\% and inference latency by 34-63\%, while maintaining or even improving both predictive performance and output format compliance across multiple LLMs and four clinical prediction tasks. Furthermore, MedTPE demonstrates robustness across different input context lengths and generalisability to scientific and financial domains and different languages. The code is available in the GitHub repository.

While Mamba2's expanded state dimension enhances temporal modeling, it incurs substantial inference overhead that saturates bandwidth during autoregressive generation. Standard pruning methods fail to address this bottleneck: unstructured sparsity leaves activations dense, magnitude-based selection ignores runtime dynamics, and gradient-based methods impose prohibitive costs. We introduce GHOST (Grouped Hidden-state Output-aware Selection and Truncation), a structured pruning framework that approximates control-theoretic balanced truncation using only forward-pass statistics. By jointly measuring controllability and observability, GHOST rivals the fidelity of gradient-based methods without requiring backpropagation. As a highlight, on models ranging from 130M to 2.7B parameters, our approach achieves a 50% state-dimension reduction with approximately 1 perplexity point increase on WikiText-2. Code is available at https://github.com/Menezmic21/mamba2_ghost.

Always-on edge systems must keep learning as conditions change under tight compute budgets and must detect unreliable predictions. Bayesian binary neural networks are attractive in this setting, but mean-field Bernoulli posteriors can saturate on long non-stationary streams, wiping out epistemic uncertainty and freezing plasticity. We propose BiMU, derived from a bounded-memory variational objective that balances stability, plasticity, and forgetting. BiMU combines a data term with controlled relaxation toward the prior and an uncertainty-dependent step size that prevents saturation and sustains informative uncertainty. This non-degenerate posterior enables fully online, buffer-free active querying via Monte Carlo disagreement, reducing label queries and backpropagation updates under imbalance. BiMU sustains learning and strong OOD detection on 1000-task Permuted-MNIST, and on OpenLORIS-Object achieves up to 32× label/update savings at matched accuracy under class imbalance and feature compression.

ChatGPT was launched on November 30, 2022; the r/ChatGPT subreddit was created just one day later. Since then, chatbot-based AI products have gone from niche proofs-of-concept to widely-used household names. However, the ways in which adoption has developed, especially among non-experts, remains poorly understood. In this paper, we propose a principled framework for using social media as a data source for understanding the societal impact of widely-adopted consumer AI products, as well as a general approach to monitoring for societally-impactful trends in real time. We apply our framework to conduct what is, to the best of our knowledge, the first longitudinal study of r/ChatGPT. We find that, overall, r/ChatGPT posts over time illustrate the normalization of ChatGPT as an everyday consumer product rather than an exceptional, novel technology. However, our retrospective analysis also finds that posts about using ChatGPT for mental health support, and posts about developing emotional attachments to ChatGPT, both rise steadily in frequency immediately after the launch of GPT-4o in May 2024. We show that our real-time method can detect the increase in emotional engagement as early as October 2024—months before OpenAI made any (public) acknowledgment of this impact.

Neural tangent kernels (NTKs) are a powerful tool for analyzing deep, non-linear neural networks. In the infinite-width limit, NTKs can easily be computed for most common architectures, yielding full analytic control over the training dynamics. However, at infinite width, important properties of training such as NTK evolution or feature learning are absent. Nevertheless, finite width effects can be included by computing corrections to the Gaussian statistics at infinite width. We introduce Feynman diagrams for computing finite-width corrections to NTK statistics. These dramatically simplify the necessary algebraic manipulations and enable the computation of layer-wise recursion relations for arbitrary statistics involving preactivations, NTKs and certain higher-derivative tensors (dNTK and ddNTK) required to predict the training dynamics at leading order. We demonstrate the feasibility of our framework by extending stability results for deep networks from preactivations to NTKs and proving the absence of finite-width corrections for scale-invariant nonlinearities such as ReLU on the diagonal of the Gram matrix of the NTK. We numerically implement the complete set of equations necessary to compute the first-order corrections for arbitrary inputs and demonstrate that the results follow the statistics of sampled neural networks for widths $n\gtrsim 20$.

Mixture-of-Experts (MoE) architectures scale Large Language Models (LLMs) efficiently, enabling greater capacity with reduced computational cost by dynamically routing inputs to relevant experts, yet introduce a critical vulnerability: Safety Sparsity, where safety capabilities concentrate in few experts, making them susceptible to adversarial bypassing. Meanwhile, conventional alignment methods uniformly adapt all parameters, ignoring their functional differences and inadvertently degrading performances. To address these challenges, we propose MESA (MoE Safety Alignment), a targeted alignment framework for MoE-based LLMs that strategically decentralizes safety responsibility to maximize coverage while minimizing interference with utility. Based on Optimal Transport (OT) theory, MESA operates through two mechanisms: (1) Expert Capacity Reallocation uses a transport cost matrix to distribute safety duties to the most cost-effective experts, and (2) Dynamic Routing Refinement constrains the router to precisely activate these decentralized modules. Experiments show that MESA achieves robust defensive performance against varied harmful benchmarks while preserving helpfulness. Code is available at https://github.com/lorraine021/MESA.

Inferring spatial transcriptomics (ST) from histology enables scalable histogenomic profiling, yet current methods are largely restricted to single-tissue models. This fragmentation fails to leverage biological principles shared across cancer types and hinders application to data-scarce scenarios. While pan-cancer training offers a solution, the resulting heterogeneity challenges monolithic architectures. To bridge this gap, we introduce **MoLF** (*Mixture-of-Latent-Flow*), a generative model for pan-cancer histogenomic prediction. MoLF leverages a conditional Flow Matching objective to map noise to the gene latent manifold, parameterized by a Mixture-of-Experts (MoE) velocity field. By dynamically routing inputs to specialized sub-networks, this architecture effectively decouples the optimization of diverse tissue patterns. Our experiments demonstrate that MoLF establishes a new state-of-the-art, consistently outperforming both specialized and foundation model baselines on pan-cancer benchmarks. Furthermore, MoLF exhibits zero-shot generalization to cross-species data, suggesting it captures fundamental, conserved histo-molecular mechanisms.

Block-wise diffusion language models (DLMs) generate multiple tokens in parallel, offering a promising alternative to autoregressive decoding. However, their inference efficiency remains bottlenecked by memory-bound attention in long-context scenarios. Naïve sparse attention is ineffective for DLMs due to the KV inflation problem: different queries select different prefix positions, causing the union of accessed KV pages to remain large. To address this challenge, we observe that block-wise diffusion exhibits locality of representation changes across denoising steps: only a small fraction of tokens (active tokens) undergo significant hidden-state updates, while most tokens (stable tokens) remain nearly unchanged. Based on this insight, we propose LoSA (Locality-aware Sparse Attention), which reuses cached prefix-attention results for stable tokens and applies sparse attention only to active tokens with large representation changes. This design reduces the number of queries contributing to the union of KV indices, substantially shrinking the KV pages that must be loaded. Across multiple block-wise DLMs and reasoning benchmarks, LoSA preserves near-dense accuracy while significantly improving efficiency, achieving up to 4.14× speedup over dense attention on RTX A6000 GPUs. LoSA also delivers up to 5% average improvement over baselines across all datasets and configurations, demonstrating the effectiveness of the proposed method.

Learning domain adaptive policies that can generalize to unseen transition dynamics, remains a fundamental challenge in learning-based control. Substantial progress has been made through domain representation learning to capture domain-specific information, thus enabling domain-aware decision making. We analyze the process of learning domain representations through dynamical prediction and find that selecting contexts adjacent to the current step causes the learned representations to entangle static domain information with varying dynamical properties. Such mixture can confuse the conditioned policy, thereby constraining zero-shot adaptation. To tackle the challenge, we propose DADP (Domain Adaptive Diffusion Policy), which achieves robust adaptation through unsupervised disentanglement and domain-aware diffusion injection. First, we introduce Lagged Context Dynamical Prediction, a strategy that conditions future state estimation on a historical offset context; by increasing this temporal gap, we unsupervisedly disentangle static domain representations by filtering out transient properties. Second, we integrate the learned domain representations directly into the generative process by biasing the prior distribution and reformulating the diffusion target. Extensive experiments on challenging benchmarks across locomotion and manipulation demonstrate the superior performance, and the generalizability of DADP over prior methods. More visualization results are available on the https://outsider86.github.io/DomainAdaptiveDiffusionPolicy/.

Large Language Models (LLMs) are increasingly expected to operate over long contexts, yet standard softmax attention incurs a KV cache that grows linearly with sequence length, quickly becoming the bottleneck for long context inference. A practical remedy is to evict less important KV entries; however, existing eviction policies are largely heuristic and struggle to capture the rich, input-dependent distribution of token importance. In this work, we introduce a **learnable indexer** that predicts KV importance, enabling more accurate retention of critical tokens. Meanwhile, naively evicting tokens permanently discards their information, leading to irreversible forgetting and degraded retrieval over long ranges. To address this, we propose a lightweight **latent memory module** that compresses evicted tokens into a compact, online-updated state and provides residual readouts to compensate for the attention contributions lost through KV eviction. Collectively, our method enables accurate long-context inference under a bounded KV budget, delivering consistent improvements on RULER (4K/16K) across Qwen, Mistral, and Llama models (up to 25 points under aggressive eviction), markedly more stable Needle-in-a-Haystack retrieval, and superior LongBench scores and compression curves compared to existing eviction policies.

We study the transit stop placement (TrSP) problem in general metric spaces, where agents travel between source–destination pairs and may either walk directly or utilize a shuttle service via selected transit stops. We investigate fairness in TrSP through the lens of justified representation (JR) and the core, and uncover a structural correspondence with fair clustering. Specifically, we show that a constant-factor approximation to proportional fairness in clustering can be used to guarantee a constant-factor bi-parameterized approximation to core. We establish a lower bound of $1.366$ on the approximability of JR, and moreover show that no clustering algorithm can approximate JR within a factor better than $3$. Going beyond clustering, we propose the Expanding Cost Algorithm, which achieves a tight $2.414$-approximation for JR, but does not give any bounded core guarantee. In light of this, we introduce a parameterized algorithm that interpolates between these approaches, and enables a tunable trade-off between JR and core. Finally, we complement our results with an experimental analysis using small-market public carpooling data.

Tool-integrated (TI) reinforcement learning (RL) enables large language models (LLMs) to perform multi-step reasoning by interacting with external tools such as search engines and retrievers. Group Relative Policy Optimization (GRPO), exemplified by the recent Search-R1, offers fast convergence and a value-free formulation that makes it appealing for this setting, yet consistently suffers from training collapse. We identify Lazy Likelihood Displacement (LLD), a systematic reduction or stagnation in the likelihood of both correct and incorrect responses, as the core mechanism driving this failure. LLD emerges early and triggers a self-reinforcing LLD Death Spiral, where declining likelihood leads to low-confidence responses, inflating gradients, and ultimately causing collapse. We empirically characterize this process across models on a Search-R1-style, search-integrated question answering task, revealing a consistent three-phase trajectory: early stagnation, steady decay, and accelerated collapse. To address this, we propose a likelihood-preserving regularization LLDS that activates only when a response action’s likelihood decreases, and regularizes only the tokens responsible. This fine-grained structure mitigates LLD with minimal interference. Our method stabilizes training, prevents gradient explosion, and yields substantial performance improvements across seven benchmarks, including relative improvements of +45.2% on Qwen2.5-3B and +37.1% on Qwen2.5-7B over vanilla GRPO training. Our results establish LLD as a previously overlooked bottleneck in GRPO- based TIRL and provide a practical path toward stable, scalable training of tool-integrated RL.

Expanding multimodal representations to novel modalities is constrained by reliance on largescale paired datasets (e.g., text–image, text–audio, text–3D, text–molecule), which are costly and often infeasible in domains requiring expert annotation such as medical imaging and molecular analysis. We introduce TextME, to the best of our knowledge the first modality expansion framework based on text-only training, projecting diverse modalities into LLM embedding space as a unified anchor. Our approach exploits the geometric structure of pretrained contrastive encoders to enable zero-shot cross-modal transfer using only text descriptions, without paired supervision. We empirically validate that such consistent modality gaps exist across image, video, audio, 3D, X-ray, and molecular domains, demonstrating that text-only training can preserve substantial performance of pretrained encoders. We further show that our framework enables emergent cross-modal retrieval between modality pairs not explicitly aligned during training (e.g., audioto-image, 3D-to-image). These results establish text-only projection training as a practical alternative to paired supervision for modality expansion. The code is available at https://soyeonhh.github.io/TextME/.