ICML 2026 Papers

This paper focuses on a key challenge in Neural Architecture Search (NAS): integrating established architectural knowledge while exploring new designs under expensive evaluations. Large language models (LLMs) are a promising assistant for NAS because they can translate rich architectural and coding priors into executable code edits. However, in practice, seemingly local revisions often propagate into non-local behavioral and performance shifts because a single edit can inadvertently couple multiple interacting functional factors, a phenomenon we refer to as functional entanglement. To make LLM knowledge usable under such entanglement, we propose Structured Progressive Knowledge Activation (SPARK), which activates relevant priors by explicitly selecting the functional factor to modify and conditioning the edit on that factor. This factor-conditioned editing reduces entangled side effects and yields more targeted, reliable architecture modifications. On CLRS-DFS, SPARK achieves a 28.1x sample-efficient architecture evolution speedup and yields a 22.9% relative improvement in OOD accuracy. Our code is available at https://github.com/AIM-ResearchLab/SPARK.

Tokenization is a key component of autoregressive (AR) generative models, converting raw data into more manageable units for modeling. Commonly, tokens describe local information, such as regions of pixels in images or word pieces in text, and AR generation predicts these tokens in a fixed order. A worthwhile question is whether token structures affect the ability to steer the generation through test-time search, where multiple candidate generations are explored and evaluated by a verifier. Using image generation as our testbed, we hypothesize that recent 1D ordered tokenizers with coarse-to-fine structure can be more amenable to search than classical 2D grid structures. This is rooted in the fact that the intermediate states in coarse-to-fine sequences carry semantic meaning that verifiers can reliably evaluate, enabling effective steering during generation. Through controlled experiments, we find that AR models trained on coarse-to-fine ordered tokens exhibit improved test-time scaling behavior compared to grid-based counterparts. Moreover, we demonstrate that, thanks to the ordered structure, pure test-time search over token sequences (i.e., without training an AR model) can perform training-free text-to-image generation when guided by an image-text verifier. Beyond this, we systematically study how classical search algorithms (best-of-$N$, beam search, lookahead search) interact with different token structures, as well as the role of different verifiers and AR priors.

Diffusion models generate high-quality samples but can also memorize training data, raising serious privacy concerns. Understanding the mechanisms governing when memorization versus generalization occurs remains an active area of research. In particular, it is unclear where along the noise schedule memorization is induced, how data geometry influences it, and how phenomena at different noise scales interact. We introduce a geometric framework that partitions the noise schedule into three regimes based on the coverage properties of training data by Gaussian shells and the concentration behavior of the posterior, which we argue are two fundamental objects governing memorization and generalization in diffusion models. This perspective reveals that memorization risk is highly non-uniform across noise levels. We further identify a danger zone at medium noise levels where memorization is most pronounced. In contrast, both the small and large noise regimes resist memorization, but through fundamentally different mechanisms: small noise avoids memorization due to limited training coverage, while large noise exhibits low posterior concentration and admits a provably near linear Gaussian denoising behavior. For the medium noise regime, we identify geometric conditions through which we propose a geometry-informed targeted intervention that mitigates memorization.

Vision Transformer (ViT) tokenizers offer a scal- able alternative to convolutional auto-encoders, yet current architectures have two key limitations: their performance degrades when images vary in aspect ratio or resolution, and their reliance on adversarial losses makes them harder to train at scale. To address this, we introduce ViTok-v2, a ViT tokenizer building on ViTok. We add native resolution support via NaFlex with 2D RoPE and stabilize training by replacing the standard LPIPS-plus-discriminator objective with our novel DINO perceptual loss. We scale our model to 5B parameters, training the largest ViT-based image compression auto- encoder to date and demonstrate continued im- provements with scale. In downstream generation experiments with flow matching models, we find that smaller generators perform best with aggres- sive channel compression while larger generators effectively leverage higher channel counts. ViTok- v2 matches state-of-the-art reconstruction at 256p and outperforms across benchmarks at 512p and higher resolutons, while remaining compatible with any pipeline requiring flexible aspect ratios.

The diversity of post-training data is critical for effective downstream performance in large language models (LLMs). Many existing approaches to constructing post-training data quantify diversity using text-based metrics that capture linguistic variation, but such metrics provide only weak signals for the task-relevant features that determine downstream performance. In this work, we introduce ***Feature Activation Coverage* (FAC)** which measures data diversity in an interpretable feature space. Building upon this metric, we further propose a diversity-driven data synthesis framework, named **FAC Synthesis**, that first uses a sparse autoencoder to identify missing features from a seed dataset, and then generates synthetic samples that explicitly reflect these features. Experiments show that our approach consistently improves both data diversity and downstream performance on various tasks, including instruction following, toxicity detection, reward modeling, and behavior steering. Interestingly, we identify a shared, interpretable feature space across model families (i.e., LLaMA, Mistral, and Qwen), enabling cross-model knowledge transfer. Our work provides a solid and practical methodology for exploring data-centric optimization of LLMs.

Transformer-based autoregressive models have emerged as a unifying paradigm across modalities such as text and images, but their extension to 3D molecule generation remains underexplored. The gap stems from two fundamental challenges: (1) how to tokenize molecules into a canonical 1D sequence of tokens that is invariant to both SE(3) transformations and atom index permutations, and (2) how to design an architecture capable of modeling hybrid atom-based tokens that couple discrete atom types with continuous 3D coordinates. To address these challenges, we introduce InertialAR. It first performs generation-oriented canonical tokenization by aligning each molecule to a canonical inertial frame and reordering atoms, thereby converting arbitrary 3D structures into a unique, SE(3)- and permutation-invariant sequence of tokens for autoregressive generation. Built upon this canonical tokenization, we propose geometric positional encoding (GeoPE), which endows Transformer attention with 3D geometric awareness. Finally, InertialAR utilizes a hierarchical autoregressive paradigm to decode the next atom, consecutively predicting the atom type and 3D coordinates via Diffusion Loss. Experimentally, InertialAR achieves state-of-the-art performance on 8 of the 10 evaluation metrics for unconditional generation across QM9, GEOM-Drugs, and B3LYP. Moreover, it significantly outperforms baselines in controllable generation for targeted chemical functionality, attaining state-of-the-art results across all 5 metrics. Code is available at github.com/HaoruiLi46/InertialAR.

This paper explores unsupervised disentangled representation learning from a functional perspective. We define latent concepts as factors that influence observations through locally orthogonal directions, formalized as an orthogonality constraint on the Jacobian of the generative mapping. We prove that this condition yields identifiability of general nonlinear generative models, without requiring statistical independence or causal assumptions, provided the latent domain admits all combinations of factor values. Experiments with orthogonality-regularized normalizing flows empirically confirm the theory, demonstrate reliable recovery of ground-truth factors, and shed light on the success of VAEs. These findings challenge the prevailing impossibility claims for unsupervised disentanglement and provide a principled alternative foundation.

Diffusion models (DMs) excel on dense continuous data, but are not designed for sparse continuous data. They do not model exact zeros that represent the deliberate absence of a signal. As a result, they erase sparsity patterns and perform unnecessary computation on mostly zero entries. With Sparsity-Exploiting Diffusion (SED), we model only non-zero values, preserving sparsity. SED delivers computational savings while maintaining or improving generation quality by skipping zeros during training and inference. Across physics and biology benchmarks, SED matches or surpasses conventional DMs and domain-specific baselines, while vision experiments provide intuitive insights into the limitations of dense DMs and the benefits of SED.

Recent advances in video diffusion models have significantly improved visual quality, yet ultra-high-resolution (UHR) video generation remains a formidable challenge due to the compounded difficulties of motion modeling, semantic planning, and detail synthesis. To address these limitations, we propose \textbf{LUVE}, a \textbf{L}atent-cascaded \textbf{U}HR \textbf{V}ideo generation framework built upon dual frequency \textbf{E}xperts. LUVE employs a three-stage architecture comprising low-resolution motion generation for motion-consistent latent synthesis, video latent upsampling that performs resolution upsampling directly in the latent space to mitigate memory and computational overhead, and high-resolution content refinement that integrates low-frequency and high-frequency experts to jointly enhance semantic coherence and fine-grained detail generation. Extensive experiments demonstrate that our LUVE achieves superior photorealism and content fidelity in UHR video generation, and comprehensive ablation studies further validate the effectiveness of each component.

The widespread adoption of text-to-image (T2I) diffusion models has raised concerns about their potential to generate copyrighted, inappropriate, or sensitive imagery. As a practical solution, *machine unlearning* aims to erase unwanted concepts without retraining from scratch. While most existing methods are effective for single-concept unlearning, they often struggle when removing multiple concepts, causing significant challenges in unlearning effectiveness, generation quality, and sensitivity to hyperparameters and datasets. We take a unique perspective on multi-concept unlearning by leveraging model sparsity and propose the **F**orget **I**t **A**ll (FIA) framework. FIA first introduces *Contrastive Concept Saliency* to quantify each weight connection's contribution to a target concept. It then identifies *Concept Sensitive Neurons* by combining temporal and spatial information, ensuring that only neurons consistently responsive to the target concept are selected. Finally, FIA constructs masks from the identified neurons and fuses them into a unified multi-concept mask, where *Concept Agnostic Neurons* that broadly support general content generation are preserved while concept-specific neurons are pruned to remove the targets. FIA is training-free and requires minimal hyperparameter tuning for new tasks, enabling plug-and-play use. Extensive experiments across three distinct unlearning tasks demonstrate that FIA achieves more reliable multi-concept unlearning, improving forgetting effectiveness while maintaining generation fidelity and quality. Code is available at [https://github.com/kaiyuan02415/Forget-It-All](https://github.com/kaiyuan02415/Forget-It-All)

Unified audio--visual generation is rapidly gaining industrial and creative relevance, enabling applications in virtual production and interactive media. However, when moving from general audio--video synthesis to music–dance co-generation, the task becomes substantially harder: musical rhythm, phrasing, and accents must drive choreographic motion at fine temporal resolution, and such rhythmic coupling is not captured by unimodal metrics or generic audiovisual consistency scores used in current evaluation practice. We introduce TMD-Bench, a benchmark for text-driven music–dance co-generation that assesses systems across unimodal generation quality, instruction adherence, and cross-modal rhythmic alignment. The benchmark integrates computable physical metrics with perceptual multimodal judgments, and is supported by a curated rhythm-aligned music–dance dataset and a fine-grained Music Captioner for structured music semantics. TMD-Bench further reveals that (i) modern commercial audio--visual models (e.g., Veo 3, Sora 2) produce high-quality music and video, while rhythmic coupling remains less consistently optimized and leaves room for improvement, and (ii) our unified baseline RhyJAM trained on rhythm-aligned data achieves competitive beat-level synchronization while maintaining competitive unimodal fidelity. This presents prospects for building next-generation music–dance models that explicitly optimize rhythmic and kinetic coherence. The code is available at https://github.com/MM-Speech/TMD-Bench.

Generative Flow Networks (GFlowNets) have recently been used to improve diversity and mitigate popularity bias in LLM-based recommender systems, yet most objectives are developed under online-style assumptions. In offline LLM-based recommendation, learning is constrained to a fixed logged dataset, yielding partial support over token transitions on the dataset-induced token-prefix DAG. Naively applying Sub-Trajectory Balance (SubTB) becomes non-identifiable and can arbitrarily allocate probability mass to unsupported regions. We formalize this failure and identify three sources of non-identifiability that induce distributional shift between the dataset-implied policy and the learned policy: (i) flow overestimation, (ii) forward mass leakage, and (iii) backward compensation. To address it, we propose CFlower, which introduces a conservative SubTB objective that explicitly penalizes unsupported forward flow mass, and combines it with dataset-constrained policy learning with on-policy sampling on the dataset-induced DAG for efficient training under offline constraints. Experiments on three Amazon recommendation datasets show that CFlower improves distributional matching and delivers a stronger accuracy--exposure trade-off than prior GFlowNet and SFT baselines, while serving as a more reliable reference policy for downstream RL fine-tuning.

The trajectory prediction of N-body systems is of great significance and remains challenging with broad applications across various fields such as physics, chemistry and biology. Recent advances in generative models including flow matching and diffusion models have emerged as effective solutions to this problem, owing to their capacity to model the stochasticity and underlying distributions of complex system trajectories. However, existing approaches typically adopt trivial prior distributions that neglect the temporal correlations and spatial symmetries of N-body trajectories, which not only complicates the generation process but also limits model performance. To address these limitations, we propose GP-EquiFlow, an SE(3)-equivariant flow matching model incorporating vector-valued Gaussian processes. Based on observed trajectories, we employ vector-valued Gaussian processes to construct SE(3)-equivariant prior distributions, which exhibit enhanced consistency with the target data distribution in both spatial and temporal dynamics. Extensive experiments on N-body simulations and molecular dynamics demonstrate that the proposed GP-EquiFlow delivers more accurate predictions while requiring fewer sampling steps, underscoring the effectiveness of integrating Gaussian process-based SE(3)-equivariant prior distributions in geometric trajectory prediction.

Reassembling $N$ fragments in $n$-dimensional space is a shape reconstruction task that is invariant to global rigid motions. Training directly on $\mathcal{M}=\mathrm{SE}(n)^N$ can be ill-posed: standard losses penalize solutions that differ only by a global transform. Existing methods often address this with ad-hoc anchoring which breaks permutation invariance across fragments and can introduce biases that must be mitigated with extensive and costly data augmentation. We propose a geometric framework that enforces invariance by construction. First, a **Global Gauge Fixing** (GGF) strategy deterministically aligns configurations using an intrinsic generalized-inertia rule. Second, we introduce a **quotient-invariant Flow Matching objective** that operates via orthogonal projection onto the horizontal tangent bundle. This construction factors out global pose at each timestep, enabling the model to learn only shape-changing dynamics on the quotient space $\mathcal{M}/\mathrm{SE}(n)$. Our unified $\mathrm{SE}(n)$-invariant framework admits efficient closed-form 2D/3D instantiations and improves accuracy on polygonal jigsaw puzzles and 3D fracture reassembly benchmarks.

Point cloud completion and generation are important across many 3D tasks, where both fidelity and sampling efficiency matter. Prevailing high-fidelity approaches rely on long sampling schedules, which incur substantial inference latency. Few-step alternatives typically use rectification or distillation, leading to multi-stage training pipelines and potential quality trade-offs. We present 3D MeanFlow (3DMF), a distillation-free model that performs one-step average-velocity transport for point cloud completion and generation. We optimize an instantaneous-average consistency objective and impose a shape-level constraint to stabilize training. Additionally, we introduce PointPlug, integrating completion into 3D object detectors and evaluating its impact. PointPlug uses adaptive selection that balances benefit and latency. Across standard benchmarks, 3DMF achieves one-step sampling with an order-of-magnitude speedup while maintaining competitive fidelity. On nuScenes and KITTI, inserting PointPlug improves all evaluated detectors under comparable settings.

Although text-to-image generation has achieved significant progress, strict instance-level layout alignment remains a challenge for many applications. Masked Autoregressive (MAR) models on continuous latents are both efficient and high-fidelity, yet the standard practice of flattening 2D latents into 1D sequences weakens spatial topology, limiting precise controllability. To address this, we propose StructMAR, a structure-aware masked autoregressive framework that transforms layout alignment from a soft correlation into an explicit structural alignment. By integrating 2D Rotary Positional Embeddings with a Layout-Guided Attention Bias, StructMAR explicitly biases latent tokens toward their corresponding layout instances during attention computation. We further use Group Relative Policy Optimization (GRPO) as a final-stage policy refinement to reduce the mismatch between the MAR training objective and detector-based layout evaluation metrics. Evaluated on the COCO-Position and COCO-MIG benchmarks, StructMAR achieves state-of-the-art performance, reaching 57.2 AP and 79.4 mIoU on the former, and 61.7 ISR and 56.9 mIoU on the latter. These results, coupled with a 4.05$\times$ inference speedup, underscore the efficacy of explicit structural inductive biases in controllable autoregressive generation.

The proliferation of recursive training on synthetic data can alleviate data scarcity but risks model collapse, where repeated training erodes distributional tails and homogenizes outputs. Data selection is widely viewed as a remedy, yet its reliability depends critically on the reference distribution used by the verifier. We show that in low-resource verification regimes, where each verifier observes only a small, fragmented, and biased slice of the target manifold, selection itself becomes biased. This situation naturally arises in low-resource data silos such as healthcare consortia or proprietary financial institutions, where raw data cannot be pooled and local references are inherently incomplete. As a result, selection preferentially retains samples aligned with the local manifold while pruning globally relevant tail modes, turning from a safeguard against collapse into a mechanism that precipitates it. We theoretically prove that such siloed selection accelerates collapse and induces power-law diversity decay. As an initial mitigation, we construct Wasserstein proxy references from multiple silos without sharing raw data. Empirical results confirm that local-reference selection fails on skewed distributions, whereas collaborative proxy references mitigate diversity degradation, suggesting that recursive synthetic-data pipelines require particular caution when real-data coverage is fragmented or scarce.

Speculative Jacobi Decoding (SJD) is an important approach for accelerating autoregressive image generation. Although SJD has shown superior performance, recent studies point out that it usually suffers from a token ambiguity issue during token verification but its reason can not be well explained. To figure out this reason, in this paper, we conduct a visualization analysis on vision token and find that different from text tokens, vision tokens generally corresponds to some local, small, and unclear vision details, which means only using single token is difficult to accurately express a certain semantic, thereby causing token ambiguity issue. To this end, we propose a novel Speculative Jacobi Decoding with Semantics Verification (called SJD-SV), for accelerating autoregressive image generation. The key idea is that leveraging the strong correction characters between tokens to recognize semantic-aware token subsequence and then instead of perform token-by-token verification, turning to perform verification on semantic-aware token subsequence level for accelerating image generation. In particular, our method is plug-in, which can be directly integrated into existing SJD and its variants. Extensive experiments on various datasets show that existing SJD methods achieve significant performance improvement after integrating our SJD-SV method.

Recently, a line of works can generate impressive 3D objects from a single image, but they are limited by restricted representation resolution, making them unsuitable for 3D scene generation. In this work, we introduce HIVE-3D, a novel method for high-quality 3D scene generation based on hierarchical voxel enhancement framework. Specifically, given a single scene image as input, we first produce a coarse initial scene, then introduce image segmentation and attention-based retrieval to align 2D image components with 3D scene components. Subsequently, we organize these scene relations into a hierarchical component tree, where nodes closer to the leaves denote finer-grained components. Finally, we propose a voxel super-resolution model that generates refined voxels for the target instance while maintaining strong consistency with the coarse voxels. Equipped with this model, we perform coarse-to-fine hierarchical super-resolution on images and voxels for each component, producing a high-resolution and high-quality 3D scene. Extensive experiments demonstrate that our method significantly outperforms previous approaches, achieving state-of-the-art performance.