ICLR 2026 Papers

Quantization significantly accelerates inference in large language models (LLMs) by replacing original high-precision matrices with low-precision counterparts. Recent advances in weight-activation quantization have primarily focused on mapping both weights and activations to the INT4 format. Although the new FP4 Tensor Cores in NVIDIA’s Blackwell architecture offer up to 4$\times$ speedup over FP16, existing INT4-based kernels fail to fully exploit this capability due to mismatched data formats. To bridge this gap, we propose MicroMix, a co-designed mixed-precision quantization algorithm and GEMM kernel based on Microscaling (MX) data formats. Tailored for the Blackwell architecture, the MicroMix kernel supports arbitrary combinations of MXFP4, MXFP6, and MXFP8 channels, and produces BFloat16 outputs. To achieve a favorable trade-off between accuracy and efficiency for each linear layer, we introduce quantization thresholds that identify activation elements where lower-precision formats (MXFP4 or MXFP6) incur excessive quantization error. Our algorithm selectively allocates higher-precision channels to preserve accuracy while maintaining compute efficiency. On the Llama and Qwen model families, MicroMix achieves near-FP16 performance across diverse downstream tasks with an average precision of 5 bits. In particular, Qwen2.5-32B-Base and Coder exhibit lossless accuracy on zero-shot, code generation, and mathematical reasoning benchmarks. In addition, on RTX 5070Ti laptop and RTX 5090 GPUs, our kernel achieves 2.29-3.38$\times$ acceleration compared to TensorRT-FP16. Our code is available at \url{https://github.com/lwy2020/MicroMix}.

AI agents have attracted growing interest across industry and academia, but in practice their execution can be slow. For example, letting two state-of-the-art agents play a game of chess may take hours. A key bottleneck is that agent behavior unfolds sequentially: each action requires an API call, and these calls can be time-consuming. Inspired by speculative execution in microprocessors and speculative decoding in LLM inference, we propose speculative actions—a lossless framework that predicts likely actions using faster models, enabling multiple API calls to be executed in parallel. We evaluate this framework across four agentic environments: gaming, e-commerce, web search, and operating systems. In all cases, speculative actions yield substantial acceleration, with potential speedups of up to 30%. Moreover, performance can be further improved through stronger guessing models and top-K action prediction, opening a promising path toward real world, efficient deployment of AI agents.

Inspired by the effectiveness of genetic algorithms and the importance of synthesizability in molecular design, we present SynGA, a simple genetic algorithm that operates directly over synthesis routes. Our method features custom crossover and mutation operators that explicitly constrain it to synthesizable molecular space. By modifying the fitness function, we demonstrate the effectiveness of SynGA on a variety of design tasks, including synthesizable analog search and sample-efficient property optimization, for both 2D and 3D objectives. Furthermore, by coupling SynGA with a machine learning-based filter that focuses the building block set, we boost SynGA to state-of-the-art performance. For property optimization, this manifests as a model-based variant SynGBO, which employs SynGA and block filtering in the inner loop of Bayesian optimization. Since SynGA is lightweight and enforces synthesizability by construction, our hope is that SynGA can not only serve as a strong standalone baseline but also as a versatile module that can be incorporated into larger synthesis-aware workflows in the future.

Video generation models, as one form of world models, has emerged as one of the most exciting frontiers in AI, promising agents the ability to imagine the future by modeling the temporal evolution of complex scenes. In autonomous driving, this vision gives rise to driving world models—generative simulators that imagine ego and agent futures, enabling scalable simulation, safe testing of corner cases, and rich synthetic data generation. Yet, despite fast-growing research activity, the field lacks a rigorous benchmark to measure progress and guide priorities. Existing evaluations remain limited: generic video metrics overlook safety-critical imaging factors; trajectory plausibility is rarely quantified; temporal and agent-level consistency is neglected; and controllability with respect to ego conditioning is ignored. Moreover, current datasets fail to cover the diversity of conditions required for real-world deployment. To address these gaps, we present DrivingGen, the first comprehensive benchmark for generative driving world models. DrivingGen combines a diverse evaluation dataset—curated from both driving datasets and internet-scale video sources, spanning varied weather, time of day, geographic regions, and complex maneuvers—with a suite of new metrics that jointly assess visual realism, trajectory plausibility, temporal coherence, and controllability. Benchmarking 14 state-of-the-art models reveals clear trade-offs: general models look better but break physics, while driving-specific ones capture motion realistically but lag in visual quality. DrivingGen offers a unified evaluation framework to foster reliable, controllable, and deployable driving world models, enabling scalable simulation, planning, and data-driven decision-making.

Optimal transport (OT) has become a natural framework for guiding the probability flows. Yet, the majority of recent generative models assume trivial geometry (e.g., Euclidean) and rely on strong density-estimation assumptions, yielding trajectories that do not respect the true principles of optimality in the underlying manifold. We present Hamiltonian Optimal Transport Advection (HOTA), a Hamilton–Jacobi–Bellman based method that tackles the dual dynamical OT problem explicitly through Kantorovich potentials, enabling efficient and scalable trajectory optimization. Our approach effectively evades the need for explicit density modeling, performing even when the cost functionals are non-smooth. Empirically, HOTA outperforms all baselines in standard benchmarks, as well as in custom datasets with non-differentiable costs, both in terms of feasibility and optimality.

We introduce the first best-of-both-worlds algorithm for contextual combinatorial semi-bandits that simultaneously guarantees $\widetilde{\mathcal{O}}(\sqrt{T})$ regret in the adversarial regime and $\widetilde{\mathcal{O}}(\ln T)$ regret in the corrupted stochastic regime. Our approach builds on the Follow-the-Regularized-Leader (FTRL) framework equipped with a Shannon entropy regularizer, yielding a flexible method that admits efficient implementations. Beyond regret bounds, we tackle the practical bottleneck in FTRL (or, equivalently, Online Stochastic Mirror Descent) arising from the high-dimensional projection step encountered in each round of interaction. By leveraging the Karush-Kuhn-Tucker conditions, we transform the $K$-dimensional convex projection problem into a single-variable root-finding problem, dramatically accelerating each round. Empirical evaluations demonstrate that this combined strategy not only attains the attractive regret bounds of best-of-both-worlds algorithms but also delivers substantial per-round speed-ups, making it well-suited for large-scale, real-time applications.

High-resolution structure determination by cryo-electron microscopy (cryo-EM) requires the accurate fitting of an atomic model into an experimental density map. Traditional refinement pipelines like Phenix.real_space_refine and Rosetta are computationally expensive, demand extensive manual tuning, and present a significant bottleneck for researchers. We present CryoNet.Refine, an end-to-end, deep learning framework that automates and accelerates molecular structure refinement. Our approach utilizes a one-step diffusion model that integrates a density-aware loss function with robust stereochemical restraints, enabling it to rapidly optimize a structure against the experimental data. CryoNet.Refine stands as a unified and versatile solution capable of refining not only protein complexes but also nucleic acids (DNA/RNA) and their assemblies. In benchmarks against Phenix.real_space_refine, CryoNet.Refine consistently yields substantial improvements in both model–map correlation and overall model geometric quality. By offering a scalable, automated, and powerful alternative, CryoNet.Refine is poised to become an essential tool for next-generation cryo-EM structure refinement.

Feed-forward 3D reconstruction for autonomous driving has advanced rapidly, yet existing methods struggle with the joint challenges of sparse, non-overlapping camera views and complex scene dynamics. We present UniSplat, a general feed-forward framework that learns robust dynamic scene reconstruction through unified latent spatio-temporal fusion. UniSplat constructs a 3D latent scaffold, a structured representation that captures geometric and semantic scene context by leveraging pretrained foundation models. To effectively integrate information across spatial views and temporal frames, we introduce an efficient fusion mechanism that operates directly within the 3D scaffold, enabling consistent spatio-temporal alignment. To ensure complete and detailed reconstructions, we design a dual-branch decoder that generates dynamic-aware Gaussians from the fused scaffold by combining point-anchored refinement with voxel-based generation, and maintain a persistent memory of static Gaussians to enable streaming scene completion beyond current camera coverage. Extensive experiments on real-world datasets demonstrate that UniSplat achieves state-of-the-art performance in novel view synthesis, while providing robust and high-quality renderings even for viewpoints outside the original camera coverage.

This paper advances the theoretical understanding of active learning label complexity for decision trees as binary classifiers. We make two main contributions. First, we provide the first analysis of the **disagreement coefficient** for decision trees—a key parameter governing active learning label complexity. Our analysis holds under two natural assumptions required for achieving polylogarithmic label complexity: (i) each root-to-leaf path queries distinct feature dimensions, and (ii) the input data has a regular, grid-like structure. We show these assumptions are essential, as relaxing them leads to polynomial label complexity. Second, we present the first general active learning algorithm for binary classification that achieves a **multiplicative error guarantee**, producing a $(1+\epsilon)$-approximate classifier. By combining these results, we design an active learning algorithm for decision trees that uses only a **polylogarithmic number of label queries** in the dataset size, under the stated assumptions. Finally, we establish a label complexity lower bound, showing our algorithm’s dependence on the error tolerance $\epsilon$ is close to optimal.

We address the problem of fine-tuning diffusion models for reward-guided generation in biomolecular design. While diffusion models have proven highly effective in modeling complex, high-dimensional data distributions, real-world applications often demand more than high-fidelity generation, requiring optimization with respect to potentially non-differentiable reward functions such as physics-based simulation or rewards based on scientific knowledge. Although RL methods have been explored to fine-tune diffusion models for such objectives, they often suffer from instability, low sample efficiency, and mode collapse due to their on-policy nature. In this work, we propose an iterative distillation-based fine-tuning framework that enables diffusion models to optimize for arbitrary reward functions. Our method casts the problem as policy distillation: it collects off-policy data during the roll-in phase, simulates reward-based soft-optimal policies during roll-out, and updates the model by minimizing the KL divergence between the simulated soft-optimal policy and the current model policy. Our off-policy formulation, combined with KL divergence minimization, enhances training stability and sample efficiency compared to existing RL-based methods. Empirical results demonstrate the effectiveness and superior reward optimization of our approach across diverse tasks in protein, small molecule, and regulatory DNA design.

The quadratic complexity of softmax attention poses a major bottleneck for long-context modeling, motivating a surge of linear attention variants with linear complexity. Unlike softmax attention, which benefits from optimized kernels, linear attention lacks general-purpose, hardware-efficient support and scalable distributed implementations. We introduce Forge, a domain-specific compiler that automates the generation of high-performance, scalable kernels for a wide range of linear attention models directly from high-level PyTorch code. At its core, Forge employs an intuitive programming abstraction that decomposes any linear attention algorithm into three canonical phases: intra-chunk computation, inter-chunk state propagation, and output merging. This unified abstraction enables Forge to perform domain-specific optimizations, automatically generating kernels that fuse computation and communication at a fine-grained tile level and eliminating host synchronization. Our evaluation demonstrates that Forge combines programmability with performance: a wide range of linear attention variants can be implemented in just a few dozen lines of code, while the generated kernels deliver 1.01x-4.9x the performance of sate-of-the-art expert-optimized library and scale with near-linear efficiency on scalar gated linear attention to 16 million tokens on 128 GPUs, surpassing the state-of-the-art distributed baseline by up to 7.2x.

Amortized Bayesian inference (ABI) has emerged as a powerful simulation-based approach for estimating complex mechanistic models, offering fast posterior sampling via generative neural networks. However, extending ABI to hierarchical models, a cornerstone of modern Bayesian analysis, remains a major challenge due to the need to simulate massive data sets and estimate thousands of parameters. In this work, we build on compositional score matching (CSM), a divide-and-conquer strategy for Bayesian updating using diffusion models. To address existing stability issues of CSM in dealing with large data sets, we couple adaptive solvers with a novel, error-damping compositional estimator. Our estimator remains stable even with hundreds of thousands of data points and parameters. We validate our approach on a controlled toy example, a high-dimensional autoregressive model, and a real-world advanced microscopy application involving over 750,000 parameters.

Guidance provides a simple and effective framework for posterior sampling by steering the generation process towards the desired distribution. When modeling discrete data, existing approaches mostly focus on guidance with the first-order Taylor approximation to improve the sampling efficiency. However, such an approximation is inappropriate in discrete state spaces since the approximation error could be large. A novel guidance framework for discrete data is proposed to address this problem: We derive the exact transition rate for the desired distribution given a learned discrete flow matching model, leading to guidance that only requires a single forward pass in each sampling step, significantly improving efficiency. This unified novel framework is general enough, encompassing existing guidance methods as special cases, and it can also be seamlessly applied to the masked diffusion model. We demonstrate the effectiveness of our proposed guidance on energy-guided simulations and preference alignment on text-to-image generation and multimodal understanding tasks.

Studies have shown that catastrophic forgetting primarily stems from the difficulty of reactivating old memories; although parameter-efficient fine-tuning can mitigate forgetting while keeping most model parameters frozen, it still falls short in fully reawakening knowledge of prior tasks. In contrast, humans can efficiently retrieve and flexibly integrate existing experiences when learning new tasks, thereby maintaining stable performance on earlier ones. During cognition, the hippocampal EC–DG–CA3–CA1 circuit engages in multiple rounds of associative recall, and its pattern-separation and memory-completion mechanisms excel at activating historical information. Inspired by this mechanism, we propose HippoTune, a latent-space iterative retrieval strategy that embeds a query–retrieve–feedback loop within each Transformer layer. Starting from the hidden state as an initial query, the model performs a few rounds of soft key–value retrieval, projects the retrieved signals back into the query, and updates it iteratively until convergence or a preset iteration limit. Theoretically, we show this process implements a Krylov-style polynomial approximation, equivalent to a differentiable second-order preconditioner, thereby deepening retrieval in a principled way. Empirically, HippoTune outperforms classical buffer-free PEFT-CL methods by 5–8% in accuracy across three vision benchmarks, while reducing training FLOPs by 50%, effectively mitigating forgetting under tight compute constraints. Code is available at: https://anonymous.4open.science/r/HippoTune-1DF2.

Modeling the temporal dynamics of the human brain remains a core challenge in computational neuroscience and artificial intelligence. Traditional methods often ignore the biological spike characteristics of brain activity and find it difficult to reveal the dynamic dependencies and causal interactions between brain regions, limiting their effectiveness in brain function research and clinical applications. To address this issue, we propose a Spike-based Digital Brain (Spike-DB), a novel fundamental model that introduces the spike computing paradigm into brain time series modeling. Spike-DB encodes fMRI signals as spike trains and learns the temporal driving relationships between anchor and target regions to achieve high-precision prediction of brain activity and reveal underlying causal dependencies and dynamic relationship characteristics. Based on Spike-DB, we further conducted downstream tasks including brain disease classification, abnormal brain region identification, and effective connectivity inference. Experimental results on real-world epilepsy datasets and the Alzheimer's Disease Neuroimaging Initiative (ADNI) dataset show that Spike-DB outperforms existing mainstream methods in both prediction accuracy and downstream tasks, demonstrating its broad potential in clinical applications and brain science research. Our code is available at https://github.com/UAIBC-Brain/Spike-DB.

Recent advances in large generative models have significantly advanced image editing and in-context image generation, yet a critical gap remains in ensuring physical consistency, where edited objects must remain coherent. This capability is especially vital for world simulation related tasks. In this paper, we present ChronoEdit, a framework that reframes image editing as a video generation problem. First, ChronoEdit treats the input and edited images as the first and last frames of a video, allowing it to leverage large pretrained video generative models that capture not only object appearance but also the implicit physics of motion and interaction through learned temporal consistency. Second, ChronoEdit introduces a temporal reasoning stage that explicitly performs editing at inference time. Under this setting, target frame is jointly denoised with reasoning tokens to imagine a plausible editing trajectory that constrains the solution space to physically viable transformations. The reasoning tokens are then dropped after a few steps to avoid the high computational cost of rendering a full video. To validate ChronoEdit, we introduce PBench-Edit, a new benchmark of image–prompt pairs for contexts that require physical consistency, and demonstrate that ChronoEdit surpasses state-of-the-art baselines in both visual fidelity and physical plausibility.

Recent advances towards End-to-End Autonomous Driving (E2E-AD) focus on integrating modular designs into a unified framework for joint optimization. Most of these advances follow a sequential paradigm (i.e., perception-prediction-planning) based on separable Transformer decoders and rely on dense BEV features to encode scene representations. However, such manual ordering design can inevitably cause information loss and cumulative errors, lacking flexible and diverse relation modeling among different modules and sensors. Meanwhile, insufficient training of image backbone and quadratic-complexity of attention mechanism also hinder the scalability and efficiency of E2E-AD system to handle spatiotemporal input. To this end, we propose DriveMamba, a Task-Centric Scalable paradigm for efficient E2E-AD, which integrates dynamic task relation modeling, implicit view correspondence learning and long-term temporal fusion into a single-stage Unified Mamba decoder. Specifically, both extracted image features and expected task outputs are converted into token-level sparse representations in advance, which are then sorted by their instantiated positions in 3D space. The linear-complexity operator enables efficient long-context sequential token modeling to capture task-related inter-dependencies simultaneously. Additionally, a bidirectional trajectory-guided "local-to-global" scan method is designed to preserve spatial locality from ego-perspective, thus facilitating the ego-planning. Extensive experiments conducted on nuScenes and Bench2Drive datasets demonstrate the superiority, generalizability and great efficiency of DriveMamba.

Trajectory data records the spatio-temporal movements of people and vehicles. However, raw trajectories are often noisy, incomplete, or inconsistent due to sensor errors and transmission failures. To ensure reliable downstream analytics, Trajectory Data Preparation (TDP) has emerged as a critical preprocessing stage, encompassing various tasks such as imputation, map matching, anomaly detection, trajectory recovery, compression, etc. However, existing TDP methods face two major limitations: (i) they assume centralized access to data, which is unrealistic under strict privacy regulations and data silo situations, and (ii) they train task-specific models that lack generalization across diverse or unseen TDP tasks. To this end, we propose FedTDP for Federated Trajectory Data Preparation (F-TDP), where trajectories are vertically partitioned across regions and cannot be directly shared. FedTDP introduces three innovations: (i) lightweight Trajectory Privacy AutoEncoder (TPA) with secret-sharing aggregation, providing formal privacy guarantees; (ii) Trajectory Knowledge Enhancer (TKE) that adapts LLMs to spatio-temporal patterns via trajectory-aware prompts, offsite-tuning, sparse-tuning, and bidirectional knowledge distillation; and (iii) Federated Parallel Optimization (FPO), which reduces communication overhead and accelerates federated training. We conduct experiments on 6 real-world datasets and 10 representative TDP tasks, showing that FedTDP surpasses 13 state-of-the-art baselines in accuracy, efficiency, and scalability, while also generalizing effectively across diverse TDP tasks.

Improving antibody binding to an antigen without antibody-antigen structure information or antigen-specific data remains a critical challenge in therapeutic protein design. In this work, we propose \textbf{\textsc{AffinityEnhancer}}, a framework to improve the affinity of an antibody in a one-shot setting. In the \emph{one‐shot} setting, we start from a single lead sequence—never fine‐tuning on it or using its structure in complex with the antigen or epitope/paratope information—and seek variants that reliably boost affinity. During training, \textsc{AffinityEnhancer} utilizes pairs of related sequences with higher versus lower measured binding in a pan-antigen dataset comprising diverse “environments” (antigens) and a shared structure-aware module that learns to transform low‐affinity sequences into high‐affinity ones, effectively distilling consistent, causal features that drive binding. By incorporating pretrained sequence-structure embeddings and a sequence decoder, our method enables robust generalization to entirely new antibody seeds. Across multiple unseen internal and public seeds, \textsc{AffinityEnhancer} identifies key affinity enhancing mutations on the paratope, outperforms existing structure‐conditioned and inpainting approaches, achieving substantial (in silico) affinity gains in true, one‐shot experiments without ever seeing antigen data.