ICML 2026 论文列表

Outdoor LiDAR generation has shown strong potential for autonomous driving and large-scale 3D perception. However, existing approaches remain computationally intensive and primarily static, lacking explicit modeling of temporal dynamics. This limitation weakens spatiotemporal coherence and reduces the realism of 4D LiDAR generation. We propose a hierarchical recoupling generation framework that explicitly disentangles and reconstructs large-scale geometry and motion within a unified hierarchical structure. First, we design a multi-resolution feature scaffold that predicts time-correlated unsigned distance fields and spatial gradients, enabling hierarchical decomposition of 4D dynamics into static and motion-varying components. Next, to achieve compact yet expressive modeling, we introduce a neural contourlet representation that prunes redundant scaffolds into minimal directional bases, efficiently capturing essential geometric and motion cues. Finally, we progressively re-couple these hierarchical components to generate realistic and temporally coherent 4D LiDAR data. Extensive experiments demonstrate that our method outperforms baselines in both quality and consistency, achieving 3.3\%, 25.0\%, 17.8\% improvements in FRD, MMD, and JSD, respectively, over the strong competitors, LiDMs and RangeLDM.

Speech restoration aims to recover clean speech from degraded recordings affected by noise, reverberation, bandwidth reduction, or other distortions, where input and output sampling rates may differ. Existing approaches typically assume matched input--output rates and apply redundant resampling, limiting native multi-rate processing. We formulate this gap as the extended sampling-frequency-independent (xSFI) setting, where a model must operate under decoupled input--output rates, and propose TF-Restormer, a query-based xSFI modeling framework. The model encodes only the observed input band and synthesizes the unobserved high-frequency band through extension queries with band-partitioned cross-attention, yielding an asymmetric encoder--decoder that allocates capacity to analysis while keeping synthesis lightweight. Trained with a perceptual loss, a scaled log-spectral loss, and adversarial supervision via an SFI-STFT discriminator, TF-Restormer attains balanced fidelity--perceptual quality as a single unified model, without redundant resampling across denoising, dereverberation, bandwidth extension, and combined-distortion benchmarks under multiple sampling rates.

Understanding potential selection in data is crucial for causal discovery; we argue that "selection" in common narratives takes two forms, which we term _static_ and _evolutionary_ selection, respectively. Static selection refers to a one-shot filtering process where observed data consist of a _subset_ of the population of interest, as in survey volunteer bias. Evolutionary selection, in contrast, operates through repeated rounds of differential fitness in reproduction, where observed data constitute the latest _generation_ shaped by a historical trajectory, as in immune adaptation, antibiotic resistance, and social norm emergence. Existing methods largely conflate these two forms and rely on an identical graphical model of selection. We show that this model is valid for static settings but fails to characterize data under evolution, yielding false discovery results. To address this, we introduce a new model that specifically characterizes evolutionary selection, and develop a sound and complete procedure for identifying such models from data across one or multiple environments or generations. Experimental results validate the method's ability to uncover the relevant mechanisms underlying evolution from data.

Few-shot molecular property prediction (FSMPP) is essential in drug discovery and materials design, where high-quality labeled data are often scarce and expensive to obtain. Despite the promising performance of existing methods, especially context-aware methods, they still face two-fold severe challenges with ${\rm \textit{insufficient structural context modeling}}$ \& ${\rm \textit{redundant auxiliary context learning}}$, leading to inadequate context graph exploration and ineffective information utilization for effective molecule representation learning. To address these, in this paper, we propose a novel framework by learning on ${\rm \mathbf{\underline{Re}}}$ational and ${\rm \mathbf{\underline{C}}}$ompact c${\rm \mathbf{\underline{o}}}$ntext ${\rm \mathbf{\underline{G}}}$raph, named ReCoG, to comprehensively exploit the context graph for expressive molecular property prediction. Specifically, the proposed ReCoG contains two core modules: a **(1) cross-property relational learning module** to better model the structural and relational context information, and a **(2) context graph information bottleneck module** to adaptively suppress irrelevant auxiliary signals for compact context information utilization, followed by a detailed theoretical demonstration regarding the importance of joint relational and compact knowledge extraction in context graphs.

Crystal modeling spans a family of conditional and unconditional generation tasks, including crystal structure prediction (CSP) and *de novo* generation (DNG). While recent deep generative models have shown promising performance, they remain largely task-specific, lacking a unified framework that shares crystal representations across tasks. To address this limitation, we propose *Multimodal Crystal Flow (MCFlow)*, a unified multimodal flow model that realizes multiple crystal generation tasks as distinct inference trajectories via independent time variables for atom types and crystal structures. To enable multimodal flow in a standard transformer model, we introduce a composition- and symmetry-aware atom ordering with hierarchical permutation augmentation, injecting compositional and crystallographic priors without explicit structural templates. Experiments on the MP-20 and MPTS-52 benchmarks show that a single MCFlow model is competitive with task-specific baselines across CSP, DNG, and structure-conditioned atom type generation.

This paper challenges the dominance of continuous pipelines in visual generation. We systematically investigate the performance gap between discrete and continuous methods. Contrary to the belief that discrete tokenizers are intrinsically inferior, we demonstrate that the disparity arises primarily from the total number of bits allocated in the latent space (i.e., the compression ratio). We show that scaling up the codebook size effectively bridges this gap, allowing discrete tokenizers to match or surpass their continuous counterparts. However, existing discrete generation methods struggle to capitalize on this insight, suffering from performance degradation or prohibitive training costs with scaled codebook. To address this, we propose masked **B**it **A**uto**R**egressive modeling (**BAR**), a scalable framework that supports arbitrary codebook sizes. By equipping an autoregressive transformer with a masked bit modeling head, BAR predicts discrete tokens through progressively generating their constituent bits. BAR achieves a new state-of-the-art gFID of **0.99** on ImageNet-256, outperforming leading methods across both continuous and discrete paradigms, while significantly reducing sampling costs and converging faster than prior continuous approaches. Project page is available at https://bar-gen.github.io

Monocular 3D shape recovery is fundamental to geometric understanding, yet achieving robust generalization across arbitrary viewpoints and unseen object categories remains a significant challenge. In this paper, we present a generalizable deformation learning framework that reconstructs 3D objects by explicitly deforming a category-level shape template to match the target observation. To address complex shape variations between the template and the target, we introduce a geometry-guided feature modeling mechanism. This process first enriches foundation features with template topology to yield a geometry-aware representation, which is then explicitly correlated with the target observation to guide precise deformation. Furthermore, to bridge the disparity between the fixed template and arbitrary target views, we propose a view-adaptive feature aggregation module. This module leverages multi-view template features and their corresponding camera poses to enrich the canonical template representation, ensuring robust feature alignment regardless of the target's perspective. Extensive experiments demonstrate that our approach significantly outperforms state-of-the-art methods in handling large shape variations and diverse viewpoints, exhibiting strong generalization to novel categories and effectively supporting downstream real-world dexterous robotic manipulation tasks. Project homepage: https://GODeform.github.io/

Modern language models have historically relied on two dominant design choices: subword tokenization and autoregressive (AR) ordering. These design decisions bake in priors that dictate a model's learning. Recently, two alternative paradigms have challenged this: byte-level modeling, which bypasses static statistically-derived token vocabularies, and masked diffusion modeling (MDM), which conducts parallel, non-sequential generation. Their intersection represents a fully end-to-end modality-agnostic generative prototype; however, removing these structural priors incurs a significant computational cost. In this work, we investigate this cost through a compute-matched scaling study. Our results reveal that the performance penalty of byte modeling is not uniform; across scale, the scaling overhead of byte modeling is worse for MDM than for AR. We hypothesize that this disparity stems from context fragility: while AR's stable causal history allows models to naturally rediscover subword patterns, the MDM objective destroys the local contiguity required to efficiently resolve semantics from raw bytes. Our findings from controlled permutation experiments suggest that future modality-agnostic designs must incorporate alternative structural biases to maintain viable scaling trajectories in the byte regime.

Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled cluster (CC) theory is the most successful method for achieving accuracy beyond DFT and predicting properties that closely align with experiment. It is known as the ``gold standard'' of quantum chemistry. Unfortunately, the high computational cost of CC limits its widespread applicability. In this work, we present the Molecular Orbital Learning Model (MoLe), an equivariant machine learning model that directly predicts CC's core mathematical objects, the excitation amplitudes, from the mean-field Hartree-Fock molecular orbitals as inputs. We test various aspects of our model and demonstrate its very high data efficiency and remarkable out-of-distribution generalization to larger molecules and off-equilibrium geometries, despite being trained only on small equilibrium geometries. Finally, we also examine its ability to reduce the number of cycles required to converge CC calculations. MoLe can set the foundations for high-accuracy wavefunction-based ML architectures to accelerate molecular design and complement force-field approaches.

Multi-scale modeling has emerged as an effective design principle for time-series forecasting by capturing temporal dynamics at multiple resolutions. As no principled foundation has been established in the literature, we unify existing scaling methods into a scaling operator family, revealing a fundamental limitation of existing approaches: reliance on fixed and discrete scaling. To address this limitation, we propose SiGMA (Single Generalized Multi-scale Architecture), which enables distance-aware scaling via the learnable discrete Gaussian (LDG) kernel grounded in scale-space theory. We evaluate SiGMA comprehensively on long- and short-term forecasting benchmarks against state-of-the-art multi-scale baselines. SiGMA outperforms all competitors on both tasks, especially achieving the best performance in 13 out of 16 long-term evaluation settings. Beyond accuracy, SiGMA significantly improves training speed by up to 5.3 times and reduces memory consumption by up to 3.8 times over the strongest competitors. Code is available at https://github.com/cheonwoolee/SiGMA.

Identifying molecular structures from spectral data is essential for early-stage chemical analysis, yet it remains a difficult task due to severe functional group imbalance and complex inter-group dependencies, which often cause existing methods to overfit frequent groups while underperforming on rare ones. To address these issues, we present **SymSpectra**, a **Sym**metric Conditional Information Bottleneck (SCIB) framework designed to seamlessly integrate multi-modal **Spectra** features. Our model employs the SCIB framework to fuse multi-modal spectroscopic data into a unified representation, effectively preserving discriminative signals while mitigating redundancy. To enhance robustness against data imbalance, we incorporate conditional mutual information into the training objective, increasing the model’s sensitivity to rare functional groups and challenging molecular cases. Additionally, a specialized module captures the dependencies among functional groups, improving both prediction accuracy and chemically meaningful interpretability. Experiments on multimodal spectral datasets show that SymSpectra outperforms state-of-the-art methods, achieving an F1-score of 0.970 in substructure classification and demonstrating strong robustness under various imbalance settings.

Operating room (OR) scene graph generation (SGG) enables holistic modeling of OR domains by encoding interactions among medical staff, tools, and equipment as triplet-based structured scene graphs. Although existing OR SGG methods demonstrate satisfactory overall performance, they exhibit substantially lower accuracy on long-tail categories compared to head categories in OR data. We introduce SGG-ICL, a novel framework that represents the first attempt to address the long-tail problem in OR SGG by leveraging in-context learning (ICL). SGG-ICL first identifies long-tail samples via an Adaptive Router module and selectively applies ICL only to these samples. This selective routing strategy enhances performance on long-tail categories without degrading head-category accuracy. Subsequently, SGG-ICL constructs a candidate pool through multimodal retrieval and then employs a trained MLLM Reranker to re-rank the candidates, selecting the most similar examples to the test sample for ICL. The reranker is supervised by IoU scores derived from annotated SGG triplets and exploits rich multimodal information to estimate pairwise sample similarity. Experimental results show that SGG-ICL improves accuracy on long-tail categories by 6.9%, while also achieving a 2.6% improvement in overall accuracy.

Conformal prediction offers finite-sample coverage guarantees under minimal assumptions. However, existing methods treat the entire modeling process as a black box, overlooking opportunities to exploit and understand modular structure. We introduce a conformal prediction framework for two-stage sequential models, where an upstream predictor generates intermediate representations for a downstream model. By decomposing the overall prediction residual into stage-specific components, our method enables practitioners to attribute uncertainty to specific pipeline stages. We develop a risk-controlled parameter selection procedure using family-wise error rate (FWER) control to calibrate stage-wise scaling parameters, and introduce an adaptive extension for non-stationary settings. Experiments on synthetic distribution shifts, as well as real-world supply chain and stock market data, demonstrate that our approach improves coverage under structural, stage-wise shifts compared to standard conformal methods, while identifying stage-wise error contribution. This framework offers diagnostic advantages and robust coverage that standard conformal methods lack.

Wireless channel modeling is essential for the design, analysis, and optimization of modern wireless sensing and communication systems. However, accurately modeling wireless channels in electrically large and complex environments remains a long-standing challenge, owing to the intricate interactions between radio-frequency (RF) signals and surrounding objects (e.g., reflection, diffraction, and scattering). Unlike conventional ray-tracing pipelines that rely on hand-engineer interaction rules, or black-box neural surrogates that do not explicitly model physical structure, we introduce SNRFT, a novel framework that integrates neural representations with physics-based RF propagation modeling. Our key idea is to view RF transport as a stochastic propagation process, from which a material-dependent attenuation coefficient emerges naturally as the rate parameter governing transport dynamics. This formulation inherently satisfies key physical constraints such as reciprocity and reversibility. Building on this foundation, we employ implicit neural representations to capture complex RF-object interactions while preserving the composability of traditional ray tracing. Extensive evaluations on real-world wireless communication and sensing testbeds demonstrate that SNRFT consistently outperforms existing methods, while requiring significantly fewer training samples.

Over the years, the unsupervised and supervised learning research directions of tensor networks (TNs) have mainly developed in parallel. In this paper, we provide a view for their cooperative advancement through a novel mixed tensor network learning (MTNL) framework that unifies the two fields. Specifically, inspired by supervised TN learning tasks, multiple TNs are fused in a deep-network style in MTNL, enhancing the expressive power for the unsupervised TN learning tasks. We then develop a more flexible TN structure search prior with theoretical guarantees for learning multiple TN structures, aligning with trends in many supervised learning setups. More interestingly, by combining these components within a Bayesian framework, we show that MTNL induces a lightweight uncertainty quantification mechanism that is theoretically guaranteed by its connection to the dropout-based counterpart problem, making the mechanism a potential alternative for large-scale learning problems. Finally, we demonstrate the effectiveness of the MTNL framework on tensor recovery, parameter-efficient fine-tuning, and tensor regression experiments.

Energy-based models (EBMs) provide a flexible framework for generative models with strong distribution modeling capabilities. Nevertheless, their broader adoption has been limited by the difficulty of stable and efficient training. In this paper, we propose a unified and efficient latent-guided cooperative EBM that leverages informative target latent variables to guide the joint energy in capturing both data distribution and semantic structure, along with a cooperative generator designed for effective MCMC initialization. Our joint space optimization only requires MCMC sampling in the data space, and allows the energy to learn semantic data–latent relationships directly from real data. Experiments show our method improves generation quality and training stability with fewer resources, and performs effectively across multiple downstream tasks.

Modern language models are trained almost exclusively on token sequences produced by a fixed tokenizer, an external lossless compressor often over UTF‑8 byte sequences, thereby coupling the model to that compressor. This work introduces proxy compression, an alternative training scheme that preserves the efficiency benefits of compressed inputs while providing an end-to-end, raw-byte interface at inference time. During training, one language model is jointly trained on raw byte sequences and compressed views generated by external compressors; through the process, the model learns to internally align compressed sequences and raw bytes. This alignment enables strong transfer between the two formats, even when training predominantly on compressed inputs which are discarded at inference. Extensive experiments on code language modeling demonstrate that proxy compression substantially improves training efficiency and significantly outperforms pure byte-level baselines given fixed compute budgets. As model scale increases, these gains become more pronounced, and proxy-trained models eventually match or rival tokenizer approaches, all while operating solely on raw bytes and retaining the inherent robustness of byte-level modeling.

We study the problem of generating structurally diverse graphs on $N$ unlabeled vertices. Given a space of such graphs $S_N$, metric $d$, and target cardinality $k$, the objective is to construct a set $\mathcal{G} \subset S_N$ that maximizes pairwise diversity under $d$. While neural generative models may appear appealing as a solution, standard approaches require samples from a target distribution that such _dispersion_ problems lack. Thus, prior work relies primarily on combinatorial or iterative search. We instead treat diversity as an explicit optimization objective, an approach we term _Neural Graph Dispersion_. An ensemble of generators is optimized under a repulsive potential, producing diverse graphs along optimization trajectories as they disperse over $(S_N,d)$, and avoiding distribution fitting and per-metric retraining entirely. Experiments show our method produces high diversity while scaling N and k an order of magnitude beyond prior work. Our source code is available at https://github.com/ryienh/neural-graph-dispersion.

Effective DNA modeling demands the integration of complex patterns such as local motifs, long-range dependencies, and periodic signals. Yet, architectures like CNNs, Transformers, and SSMs are hindered by static or time-domain-exclusive designs, which limit their representational flexibility. To address this, we introduce the **Synergistic Plasticity Unit (SPU)**, a scalable architecture that achieves multi-level plasticity through three synergistic layers. Specifically, SPU integrates a *Locus Plasticity Layer* (LPL) to capture fine-grained local motifs via token-specific convolution operations, while utilizing a *Domain Plasticity Layer* (DPL) to form multi-domain global features by concurrently modeling sequential (time) and spectral (frequency) patterns. Furthermore, it incorporates a *Saliency Plasticity Layer* (SPL) to optimize information flow through dual-axis saliency scoring. Supported by theoretical analysis, extensive empirical validation, and in-depth biological interpretation, this unified design enables SPU to achieve state-of-the-art performance with quasi-linear complexity, establishing a robust and principled paradigm for DNA modeling.