ICLR 2026 论文列表

Temporal point processes (TPPs) have emerged as powerful tools for modeling asynchronous event sequences. While recent advances have extended TPPs to handle textual information, existing approaches are limited in their ability to generate rich, multimodal content and reason about event dynamics. A key challenge is that incorporating multimodal data dramatically increases sequence length, hindering the ability of attention-based models to generate coherent, long-form textual descriptions that require long-range understanding. In this paper, we propose a novel framework that extends LLM-based TPPs to the visual modality, positioning text generation as a core capability alongside time and type prediction. Our approach addresses the long-context problem through an adaptive sequence compression mechanism based on temporal similarity, which reduces sequence length while preserving essential patterns. We employ a two-stage paradigm of pre-training on compressed sequences followed by supervised fine-tuning for downstream tasks. Extensive experiments, including on the challenging DanmakuTPP-QA benchmark, demonstrate that our method outperforms state-of-the-art baselines in both predictive accuracy and the quality of its generated textual analyses.

Precise recognition, editing, and generation of molecules are essential prerequisites for both chemists and AI systems tackling various chemical tasks. We present MolLangBench, a comprehensive benchmark designed to evaluate fundamental molecule-language interface tasks: language-prompted molecular structure recognition, editing, and generation. To ensure high-quality, unambiguous, and deterministic outputs, we construct the recognition tasks using automated cheminformatics tools, and curate editing and generation tasks through rigorous expert annotation and validation. MolLangBench supports the evaluation of models that interface language with different molecular representations, including linear strings, molecular images, and molecular graphs. Evaluations of state-of-the-art models reveal significant limitations: the strongest model (GPT-5) achieves $86.2$\% and $85.5$\% accuracy on recognition and editing tasks, which are intuitively simple for humans, and performs even worse on the generation task, reaching only $43.0$\% accuracy. These results highlight the shortcomings of current AI systems in handling even preliminary molecular recognition and manipulation tasks. We hope MolLangBench will catalyze further research toward more effective and reliable AI systems for chemical applications. The dataset and code can be accessed at https://huggingface.co/datasets/ChemFM/MolLangBench and https://github.com/TheLuoFengLab/MolLangBench, respectively.

Accurate weather forecasting is crucial for climate research, disaster mitigation, and societal planning. Despite recent progress with deep learning, global atmospheric data remain uniquely challenging since weather dynamics evolve across heterogeneous spatial and temporal scales ranging from planetary circulations to localized phenomena. Capturing such cross-scale interactions within a unified framework remains an open problem. To address this gap, we propose \textbf{STORM}, a spatio-temporal model that disentangles atmospheric variations into multiple scales to uncover scale-specific dependencies. In addition, it enables coherent forecasting across multiple resolutions, maintaining consistent temporal evolution. Experiments on benchmark datasets demonstrate that STORM consistently delivers superior performance across both global and regional settings, as well as for short- and long-term forecasts.

Molecular representations (MRs) that capture 3D conformations are critical for applications such as reaction prediction, drug design, and material discovery. Yet despite the rapid development of molecular representation models, there is no comprehensive benchmark to evaluate their treatment of 3D conformational information. We introduce 3DCS, the first benchmark for 3D Conformational Sensitivity in MRs. 3DCS evaluates whether representations within the same molecule (i) preserve geometric variation, (ii) capture chirality, and (iii) reflect the energy landscape. To enable this, we curate three large-scale datasets ($>$1M molecules, $\sim$10M conformers) spanning relaxed torsional scans, chiral drug candidates, and AIMD trajectories, and propose a unified Geometry–Chirality–Energy (GCE) evaluation framework. Empirical analysis reveals that while modern data-driven MRs are highly geometry-sensitive, they inconsistently handle chirality and poorly align with energy, which is often overlooked. 3DCS thus provides the first rigorous benchmark for developing physically grounded, functionally reliable 3D molecular representations.

Molecular interactions are a common phenomenon in physical chemistry field, which could produce unexpected biochemical properties harmful to humans, such as drug-drug interactions. Machine learning has the potential to deliver rapid and accurate predictions. However, the complexity of molecular structures and the diversity of molecular interactions could undermine model prediction accuracy and hinder generalizability. In this context, identifying core invariant substructures (\textit{i.e.}, rationales) has become essential for enhancing interpretability and generalization. Despite notable efforts, existing models often neglect the molecular pairs’ modeling, leading to insufficient capture of interaction relationships. To address these limitations, we propose a novel framework, \textbf{I}nteraction-aware \textbf{I}nvariant \textbf{Mole}cular learning (I2Mole), for generalizable property prediction. I2Mole meticulously models atomic interactions such as hydrogen bonds by initially establishing indiscriminate connections between intermolecular atoms, which are subsequently refined using an improved graph information bottleneck theory tailored for merged graphs. To further enhance model generalization, we construct an environment codebook by environment subgraph of the merged graph. This approach not only could provide noise source for optimizing mutual information but also preserve the integrity of chemical semantic information. By comprehensively leveraging the information inherent in the merged graph, our model accurately captures core substructures and significantly enhances generalization capabilities. Extensive experimental validation demonstrates the efficacy and generalizability of I2Mole. The implementation code is available.

Offline-to-online reinforcement learning (O2O RL) aims to improve the performance of offline pretrained agents through online fine-tuning. Existing O2O RL methods have achieved advances in mitigating the overestimation of Q-value biases (i.e., biases of cumulative rewards), improving the performance. However, in this paper, we are the first to reveal that Q-value biases of these methods often follow a heavy-tailed distribution during online fine-tuning. Such biases induce high estimation variance and hinder performance improvement. To address this challenge, we propose a Laplace-based robust offline-to-online RL (LAROO) approach. LAROO introduces a parameterized Laplace-distributed noise and transfers the heavy-tailed nature of Q-value biases into this noise, alleviating heavy tailedness of biases for training stability and performance improvement. Specifically, (1) since Laplace distribution is well-suited for modeling heavy-tailed data, LAROO introduces a parameterized Laplace-distributed noise that can adaptively capture heavy tailedness of any data. (2) By combining estimated Q-values with the noise to approximate true Q-values, LAROO transfers the heavy-tailed nature of biases into the noise, reducing estimation variance. (3) LAROO employs conservative ensemble-based estimates to re-center Q-value biases, shifting their mean towards zero. Based on (2) and (3), LAROO promotes heavy-tailed Q-value biases into a standardized form, improving training stability and performance. Extensive experiments demonstrate that LAROO achieves significant performance improvement, outperforming several state-of-the-art O2O RL baselines.

The recent scaling of test-time compute for LLMs has restricted the practical deployment of models to those with strong capabilities that can generate high-quality outputs in an inference-efficient manner. While current Transformer-based models are the standard, their quadratic compute and linear memory bottlenecks have spurred the development of sub-quadratic models with linear-scaling compute with constant memory requirements. However, many recent linear-style models lack certain capabilities or lag behind in quality, and even their linear-time inference is not hardware-efficient. Guided by an inference-first perspective, we introduce three core methodological improvements inspired by the state-space model viewpoint of linear models. We combine a: 1) more expressive recurrence, 2) complex state update rule that enables richer state tracking, and 3) multi-input, multi-output formulation together, resulting in a stronger model that better exploits hardware parallelism during decoding. Together with architectural refinements, our **Mamba-3** model achieves significant gains across retrieval, state-tracking, and downstream language modeling tasks. Our new architecture sets the Pareto-frontier for performance under a fixed inference budget and outperforms strong baselines in a head-to-head comparison.

Self-improvement is a significant techniques within the realm of large language model (LLM), aiming to enhance the LLM performance without relying on external data. Despite its significance, generally how LLM performances evolve during the self-improvement process remains underexplored. In this paper, we theoretically model the training dynamics of self-improvement via the concept of solver-verifier gap. This is inspired by the conjecture that the performance enhancement of self-improvement stems from the gap between LLM's solver capability and verifier capability. Based on the theoretical framework, we further show how to model the entire training trajectory. This framework allows quantifying the capability limit of self-improvement by fitting the theoretical model to the experiment results. We validate the effectiveness of the theoretical framework on various LLMs and datasets. Beyond self-improvement, we extend our analysis to investigate how external data influences these dynamics within the framework. Notably, we find that under limited external data regimes, such external data can be utilized at any stage without significantly affecting final performances, which accords with the empirical observations.

Modern language models (LMs) still rely on fixed, pre-defined subword tokenizations. Once a tokenizer is trained, the LM can only operate at this fixed level of granularity, which often leads to brittle and counterintuitive behaviors even in otherwise strong reasoning models. We introduce \textbf{ByteFlow Net}, a new architecture that removes tokenizers entirely and instead enables models to learn their own segmentation of raw byte streams into semantically meaningful units. Our approach is grounded in information theory: ByteFlow Net performs compression-driven segmentation based on coding rate of latent representation, allowing the model to dynamically evaluate the information cost of grouping bytes and decide chunk boundaries during processing. Unlike prior self-tokenizing methods that depend on brittle heuristics with human-designed inductive biases, ByteFlow Net adapts its internal representation granularity to the input itself. Experiments demonstrate that this compression-based chunking strategy yields substantial performance gains, with ByteFlow Net outperforming both BPE-based Transformers and previous byte-level architectures. These results suggest that end-to-end, tokenizer-free modeling is not only feasible but also more effective, opening a path toward more adaptive, robust, and information-grounded language models.

Autoregressive image generation aims to predict the next token based on previous ones. However, this process is challenged by the bidirectional dependencies inherent in conventional image tokenizations, which creates a fundamental misalignment with the unidirectional nature of autoregressive models. To resolve this, we introduce AliTok, a novel Aligned Tokenizer that alters the dependency structure of the token sequence. AliTok employs a bidirectional encoder constrained by a causal decoder, a design that compels the encoder to produce a token sequence with both semantic richness and forward-dependency. Furthermore, by incorporating prefix tokens and employing a two-stage tokenizer training process to enhance reconstruction performance, AliTok achieves high fidelity and predictability simultaneously. Building upon AliTok, a standard decoder-only autoregressive model with just 177M parameters achieves a gFID of 1.44 and an IS of 319.5 on ImageNet-256. Scaling to 662M, our model reaches a gFID of 1.28, surpassing the SOTA diffusion method with 10x faster sampling. On ImageNet-512, our 318M model also achieves a SOTA gFID of 1.39. Code and weights at https://github.com/ali-vilab/alitok.

In recent years, estimating causal effects of treatment on the outcome variable in network environments has attracted growing interest. The intrinsic interconnectedness of network and the attendant violation of the SUTVA assumption have prompted a wave of treatment effect estimation methods tailored to network settings, yielding considerable progress such as capturing hidden confounders by leveraging auxiliary network structure. Nevertheless, despite these advances, the existing methods: (i) mainly focus on the static network, overlooking the dynamic nature of many real-world networks and confounders that evolve over time; (ii) assume the absence of dynamic network interference where one unit’s treatment can affect its neighbors’ outcomes. To address these two limitations, we first define a new estimand of treatment effects accounting for interference in a dynamic network environment, i.e., CATE-ID, and establish its identifiability under such an environment. Then we accordingly propose DSPNET, a framework tailored specifically for treatment effect estimation in dynamic network environment, that leverages historical information and network structure to capture time-varying confounders and model dynamic interference. Extensive experiments demonstrate the superiority of our proposed method compared to state-of-the-art approaches.

Chirality is a fundamental molecular property that governs stereospecific behavior in chemistry and biology. Capturing chirality in machine learning models remains challenging due to the geometric complexity of stereochemical relationships and the limitations of traditional molecular representations that often lack explicit stereochemical encoding. Existing approaches to chiral molecular representation primarily focus on central chirality, relying on handcrafted stereochemical tags or limited 3D encodings, and thus fail to generalize to more complex forms, such as axial chirality. In this work, we introduce \textbf{ChiDeK} (\textbf{Chi}ral \textbf{De}terminant \textbf{K}ernels), a framework that systematically integrates stereogenic information into molecular representation learning. We propose the chiral determinant kernel to encode the SE(3)-invariant chirality matrix and employ cross-attention to integrate stereochemical information from local chiral centers into the global molecular representation. This design enables explicit modeling of chiral-related features within a unified architecture, capable of jointly encoding central and axial chirality. To support the evaluation of axial chirality, we construct a new benchmark for electronic circular dichroism (ECD) and optical rotation (OR) prediction. Across four tasks, including R/S configuration classification, enantiomer ranking, ECD spectrum prediction, and OR prediction, ChiDeK achieves substantial improvements over state-of-the-art baselines, most notably yielding over 7\% higher accuracy on axially chiral tasks on average.

Effectively modeling cross-variate dependencies is a central, yet challenging, task in multivariate time series forecasting. While attention-based methods have advanced the state-of-the-art by capturing global cross-variate dependencies, their quadratic complexity with respect to the number of variates severely limits their scalability. In this work, we challenge the necessity of global dependency modeling. We posit, through both theoretical analysis and empirical evidence, that modeling local cross-variate interactions is not only sufficient but also more efficient for many dense dependency systems. Motivated by this core insight, we propose VPNet, a novel architecture that excels in both accuracy and efficiency. VPNet's design is founded on two key principles: a channelized reinterpretation of patch embeddings into a higher-level variate-patch field, and a specialized VarTCNBlock that operates upon it. Specifically, the model first employs a patch-level autoencoder to extract robust local representations. In a pivotal step, these representations are then re-conceptualized as a 2D field constructed over a "variates × patches" grid. The VarTCNBlock then applies depthwise 2D convolutions across this field to efficiently capture local spatio-temporal patterns (i.e., cross-variate and temporal dependencies simultaneously), followed by pointwise convolutions for feature mixing. This design ensures that the computational complexity scales linearly with the number of variates. Finally, variate-wise prediction heads map the refined historical patch representations to future ones, which are decoded back into the time domain. Extensive experiments demonstrate that VPNet not only achieves state-of-the-art performance across multiple benchmarks but also offers significant efficiency gains, establishing it as a superior and scalable solution for high-dimensional forecasting.

3D anime character generation has become increasingly important in digital entertainment, including animation production, virtual reality, gaming, and virtual influencers. Unlike realistic human modeling, anime-style characters require exaggerated proportions, stylized surface details, and artistically consistent garments, posing unique challenges for automated 3D generation. Previous approaches for 3D anime character generation often suffer from low mesh quality and blurry textures, and they typically do not provide corresponding skeletons, limiting their usability in animation. In this work, we present a novel framework for high-quality 3D anime character generation that overcomes these limitations by combining the expressive power of the Skinned Multi-Person Linear (SMPL) model with precise garment generation. Our approach extends the Anime-SMPL model to better capture the distinct features of anime characters, enabling unified skeleton generation and blendshape-based facial expression control. This results in fully animation-ready 3D characters with expressive faces, bodies, and garments. To complement the body model, we introduce a body-aligned component-wise garments generation pipeline (including hairstyles, upper garments, lower garments, and accessories), which models garments as structured components aligned with body geometry. Furthermore, our method produces high-quality skin and facial textures, as well as detailed garment textures, enhancing the visual fidelity of the generated characters. Experimental results demonstrate that our framework significantly outperforms baseline methods in terms of mesh quality, texture clarity, and garment-body alignment, making it suitable for a wide range of applications in anime content creation and interactive media.

The importance of mobile phone GPS trajectory data is widely recognized across many fields, yet the use of real data is often hindered by privacy concerns, limited accessibility, and high acquisition costs. As a result, generating pseudo–GPS trajectory data has become an active area of research. Recent diffusion-based approaches have achieved strong fidelity but remain limited in spatial scale (small urban areas), transportation-mode diversity, and efficiency (requiring numerous sampling steps). To address these challenges, we introduce TrajFlow, the first flow-matching–based generative model for GPS trajectory generation. TrajFlow leverages the flow-matching paradigm to improve robustness across multiple geospatial scales and incorporates a trajectory harmonization & reconstruction strategy to jointly address scalability, diversity, and efficiency. Using a nationwide mobile phone GPS dataset with millions of trajectories across Japan, we show that TrajFlow consistently outperforms diffusion-based and deep generative baselines at urban, metropolitan, and nationwide levels. As the first nationwide, multi-scale GPS trajectory generation model, TrajFlow demonstrates strong potential to support inter-region urban planning, traffic management, and disaster response, thereby advancing the resilience and intelligence of future mobility systems.

Heterogeneous Information Networks (HINs) provide a powerful framework for modeling multi-typed entities and relations, typically defined under a fixed schema. Yet, most research assumes this structure is given, overlooking the fact that alternative designs can emphasize different aspects of the data and substantially influence downstream performance. As a theoretical foundation for such designs, we introduce the principle of entity-attribute duality: attributes can be atomized as entities with their associated relations, while entities can, in turn, serve as attributes of others. This principle motivates atomic HIN, a canonical representation that makes all modeling choices explicit and achieves maximal expressiveness. Building on this foundation, we propose a systematic framework for task-specific schema refinement. Within this framework, we demonstrate that widely used benchmarks correspond to heuristic refinements of the atomic HIN---often far from optimal. Across eight datasets, refinement alone enables a simplified Relational GCN (sRGCN) to reach state-of-the-art performance on node- and link-level tasks, with further gains from advanced HGNNs. These results highlight schema design as a key dimension in heterogeneous graph modeling. By releasing the atomic HINs, searched schemas, and refinement framework, we enable principled benchmarking and open the way for future work on schema-aware learning, automated structure discovery, and next-generation HGNNs.

Reward models (RMs) play a critical role in aligning AI behaviors with human preferences, yet they face two fundamental challenges: (1) Modality Imbalance, where most RMs are mainly focused on text and image modalities, offering limited support for video, audio, and other modalities; and (2) Preference Rigidity, where training on fixed binary preference pairs fails to capture the complexity and diversity of personalized preferences. To address the above challenges, we propose Omni-Reward, a step toward generalist omni-modal reward modeling with support for free-form preferences, consisting of: (1) Evaluation: We introduce Omni-RewardBench, the first omni-modal RM benchmark with free-form preferences, covering nine tasks across five modalities including text, image, video, audio, and 3D; (2) Data: We construct Omni-RewardData, a multimodal preference dataset comprising 248K general preference pairs and 69K instruction-tuning pairs for training generalist omni-modal RMs; (3) Model: We propose Omni-RewardModel, which includes both discriminative and generative RMs, and achieves strong performance on Omni-RewardBench as well as other widely used reward modeling benchmarks.

Molecular editing aims to modify a given molecule to optimize desired chemical properties while preserving structural similarity. However, current approaches typically rely on string-based or continuous representations, which fail to adequately capture the discrete, graph-structured nature of molecules, resulting in limited structural fidelity and poor controllability. In this paper, we propose MolEditRL, a molecular editing framework that explicitly integrates structural constraints with precise property optimization. Specifically, MolEditRL consists of two stages: (1) a discrete graph diffusion model pretrained to reconstruct target molecules conditioned on source structures and natural language instructions; (2) an editing-aware reinforcement learning fine-tuning stage that further enhances property alignment and structural preservation by explicitly optimizing editing decisions under graph constraints. For comprehensive evaluation, we construct MolEdit-Instruct, the largest and most property-rich molecular editing dataset, comprising 3 million diverse examples spanning single- and multi-property tasks across 10 chemical attributes. Experimental results demonstrate that MolEditRL significantly outperforms state-of-the-art methods in both property optimization accuracy and structural fidelity, achieving a 74% improvement in editing success rate while using 98% fewer parameters.

High-quality 3D world models are pivotal for embodied intelligence and Artificial General Intelligence (AGI), underpinning applications such as AR/VR content creation and robotic navigation. Despite the established strong imaginative priors, current video foundation models lack explicit 3D grounding capabilities, thus being limited in both spatial consistency and their utility for downstream 3D reasoning tasks. In this work, we present FantasyWorld, a geometry-enhanced framework that augments frozen video foundation models with a trainable geometric branch, enabling joint modeling of video latents and an implicit 3D field in a single forward pass. Our approach introduces cross-branch supervision, where geometry cues guide video generation and video priors regularize 3D prediction, thus yielding consistent and generalizable 3D-aware video representations. Notably, the resulting latents from the geometric branch can potentially serve as versatile representations for downstream 3D tasks such as novel view synthesis and navigation, without requiring per-scene optimization or fine-tuning. Extensive experiments show that FantasyWorld effectively bridges video imagination and 3D perception, outperforming recent geometry-consistent baselines in multi-view coherence and style consistency. Ablation studies further confirm that these gains stem from the unified backbone and cross-branch information exchange.