ICLR 2026 Papers

Fast and high-quality language generation is the holy grail that people pursue in the age of AI. In this work, we introduce **Di**screte **Di**ffusion Divergence **Instruct** (**DiDi-Instruct**), a training-based method that initializes from a pre-trained diffusion large language model (dLLM) and distills a few-step student for fast generation. The model distilled with DiDi-Instruct matches or surpasses its dLLM teacher and the GPT-2 baseline while providing up to **64$\times$ acceleration**. The theoretical foundation of DiDi-Instruct is a novel framework based on integral KL-divergence minimization, which leads to a practical training algorithm. We further introduce *grouped reward normalization, intermediate-state matching, and the reward-guided ancestral sampler* to improve *training stability, model coverage, and inference quality*. On the OpenWebText benchmark, DiDi-Instruct achieves perplexity ranging from 62.2 (8 NFEs) to 18.4 (128 NFEs), outperforming prior accelerated dLLMs and the GPT-2 baseline. These gains incur a negligible entropy loss (around $1$%) and reduce additional training wall-clock time by **more than $20\times$** compared to competing dLLM distillation methods. We further validate the robustness and effectiveness of DiDi-Instruct through extensive ablation studies, model scaling, downstream task evaluations, and unconditional protein sequence generation. In conclusion, DiDi-Instruct enables efficient and effective distillation for language generation in the blink of an eye.

Essential to visual generation is efficient modeling of visual data priors. Conventional next-token prediction methods define the process as learning the conditional probability distribution of successive tokens. Recently, next-scale prediction methods redefine the process to learn the distribution over multi-scale representations, significantly reducing generation latency. However, these methods condition each scale on all previous scales and require each token to consider all preceding tokens, exhibiting scale and spatial redundancy. To better model the distribution by mitigating redundancy, we propose Markovian Visual AutoRegressive modeling (MVAR), a novel autoregressive framework that introduces scale and spatial Markov assumptions to reduce the complexity of conditional probability modeling. Specifically, we introduce a scale-Markov trajectory that only takes as input the features of adjacent preceding scale for next-scale prediction, enabling the adoption of a parallel training strategy that significantly reduces GPU memory consumption. Furthermore, we propose spatial-Markov attention, which restricts the attention of each token to a localized neighborhood of size (k) at corresponding positions on adjacent scales, rather than attending to every token across these scales, for the pursuit of reduced modeling complexity. Building on these improvements, we reduce the computational complexity of attention calculation from (\mathcal{O}(N^{2})) to (\mathcal{O}(N k)), enabling training with just eight NVIDIA RTX 4090 GPUs and eliminating the need for KV cache during inference. Extensive experiments on ImageNet demonstrate that MVAR achieves comparable or superior performance with both small model trained from scratch and large fine-tuned models, while reducing the average GPU memory footprint by 3.0x.

While existing multivariate time series forecasting models have advanced significantly in modeling periodicity, they largely neglect the periodic heterogeneity common in real-world data, where variables exhibit distinct and dynamically changing periods. To effectively capture this periodic heterogeneity, we propose PHAT (Period Heterogeneity-Aware Transformer). Specifically, PHAT arranges multivariate inputs into a three-dimensional "periodic bucket" tensor, where the dimensions correspond to variable group characteristics with similar periodicity, time steps aligned by phase, and offsets within the period. By restricting interactions within buckets and masking cross-bucket connections, PHAT effectively avoids interference from inconsistent periods. We also propose a positive-negative attention mechanism, which captures periodic dependencies from two perspectives: periodic alignment and periodic deviation. Additionally, the periodic alignment attention scores are decomposed into positive and negative components, with a modulation term encoding periodic priors. This modulation constrains the attention mechanism to more faithfully reflect the underlying periodic trends. A mathematical explanation is provided to support this property. We evaluate PHAT comprehensively on 14 real-world datasets against 18 baselines, and the results show that it significantly outperforms existing methods, achieving highly competitive forecasting performance. Our sources is available at GitHub.

Adversarial scenario generation is a cost-effective approach for safety assessment of autonomous driving systems. However, existing methods are often constrained to a single, fixed trade-off between competing objectives such as adversariality and realism. This yields behavior-specific models that cannot be steered at inference time, lacking the efficiency and flexibility to generate tailored scenarios for diverse training and testing requirements. In view of this, we reframe the task of adversarial scenario generation as a multi-objective preference alignment problem and introduce a new framework named Steerable Adversarial scenario GEnerator (SAGE). SAGE enables fine-grained test-time control over the trade-off between adversariality and realism without any retraining. We first propose hierarchical group-based preference optimization, a data-efficient offline alignment method that learns to balance competing objectives by decoupling hard feasibility constraints from soft preferences. Instead of training a fixed model, SAGE fine-tunes two experts on opposing preferences and constructs a continuous spectrum of policies at inference time by linearly interpolating their weights. We provide theoretical justification for this framework through the lens of linear mode connectivity. Extensive experiments demonstrate that SAGE not only generates scenarios with a superior balance of adversariality and realism but also enables more effective closed-loop training of driving policies. Project page: https://tongnie.github.io/SAGE/.

We introduce Latent Particle World Model (LPWM), a self-supervised object-centric world model scaled to real-world multi-object datasets and applicable in decision-making. LPWM autonomously discovers keypoints, bounding boxes, and object masks directly from video data, enabling it to learn rich scene decompositions without supervision. Our architecture is trained end-to-end purely from videos and supports flexible conditioning on actions, language, and image goals. LPWM models stochastic particle dynamics via a novel latent action module and achieves state-of-the-art results on diverse real-world and synthetic datasets. Beyond stochastic video modeling, LPWM is readily applicable to decision-making, including goal-conditioned imitation learning, as we demonstrate in the paper. Code, and pre-trained models will be made publicly available. Video rollouts are available: https://sites.google.com/view/lpwm

Large Language Models (LLMs) demonstrate remarkable capabilities in solving complicated reasoning tasks by imitating the human thinking process from human languages. However, even the most capable LLMs can still fail in tasks that are simple for humans. To understand the gap, we construct structural causal models of next-token predictors in human languages. As language is primarily a tool for humans to share knowledge instead of thinking, modeling human thinking from languages can integrate language expression biases into LLMs. More specifically, we show that LLMs can fail to understand implicit expressions -- expression patterns occur less frequently during training. Consequently, LLMs can easily overlook critical information when biased by implicit expressions. We verify our theoretical claims with carefully constructed realistic datasets containing implicit expressions. Furthermore, we also propose a prompt-level intervention to instruct LLMs to carefully expand and focus on all the expressions available. The empirical success of the prompt-level intervention across 11 tasks and 4 representative LLMs, along with the improvements over general reasoning tasks, reaffirms our findings.

In-context learning lets large models adapt to new tasks from a few demonstrations, but it has shown limited success in molecular design, where labeled data are scarce and properties span millions of biological assays and material measurements. We introduce demonstration-conditioned diffusion models (DemoDiff), which define task contexts through molecule–score examples instead of texts. These demonstrations guide a denoising Transformer to generate molecules aligned with target properties. For scalable pretraining, we develop a new molecular tokenizer with Node Pair Encoding that represents molecules at the motif level, requiring 5.5$\times$ fewer nodes. We pretrain a 0.7B parameter model on datasets covering drugs and materials. Across 33 design tasks in six categories, DemoDiff matches or surpasses language models 100–1000$\times$ larger and achieves an average rank of 4.10 compared to 6.56–17.95 for 19 baselines. These results position DemoDiff as a molecular foundation model for in-context molecular design.

The widespread deployment of large language models (LLMs) has made the reliable detection of AI-generated text a crucial task. However, existing zero-shot detectors typically rely on proxy models to approximate probability distributions of unknown source models at a single token level. Such approaches limit detection effectiveness and make the results highly sensitive to the choice of proxy models. In contrast, supervised classifiers are often detected as black boxes, sacrificing interpretability in the detection process. To address these limitations, we propose a novel detection framework that identifies LLM-generated text by approximating \textbf{H}ierarchical \textbf{L}inguistic \textbf{D}istributions--\textbf{HLD-Detector}. Specifically, we leverage n-grams to capture the feature distribution of human-written and machine-generated text across the word, syntactic, and semantic levels, and perform LLM-generated text detection by comparing these distributions under the Bayesian theory. By progressively modeling the linguistic distribution from shallow-level (token/word), then medium-level (syntactic), and ultimately high-level (semantic representations), our method mitigates the shortcomings of previous single feature level detectors, improving both robustness and overall performance. Additionally, HLD-Detector requires only a small amount of offline corpus for distribution estimation, instead of relying on online approximation with large proxy models, resulting in significantly lower computational overhead. Extensive experiments have verified the superiority of our method in detection tasks such as multi-llm and multi-domain scenarios, achieving the current SOTA performance.

In this paper, we present Laplacian multiscale flow matching (LapFlow), a novel framework that enhances flow matching by leveraging multi-scale representations for image generative modeling. Our approach decomposes images into Laplacian pyramid residuals and processes different scales in parallel through a mixture-of-transformers (MoT) architecture with causal attention mechanisms. Unlike previous cascaded approaches that require explicit renoising between scales, our model generates multi-scale representations in parallel, eliminating the need for bridging processes. The proposed multi-scale architecture not only improves generation quality but also accelerates the sampling process and promotes scaling flow matching methods. Through extensive experimentation on CelebA-HQ and ImageNet, we demonstrate that our method achieves superior sample quality with fewer GFLOPs and faster inference compared to single-scale and multi-scale flow matching baselines. The proposed model scales effectively to high-resolution generation (up to 1024×1024) while maintaining lower computational overhead.

Learning high-quality text representations is fundamental to a wide range of NLP tasks. While encoder pretraining has traditionally relied on Masked Language Modeling (MLM), recent evidence suggests that decoder models pretrained with Causal Language Modeling (CLM) can be effectively repurposed as encoders, often surpassing traditional encoders on text representation benchmarks. However, it remains unclear whether these gains reflect an inherent advantage of the CLM approach or arise from confounding factors such as model and data scale. In this paper, we address this question through a series of large-scale, carefully controlled pretraining ablations, training a total of 38 models ranging from 210 million to 1 billion parameters, and conducting over 15,000 fine-tuning and evaluation runs. We find that while training with MLM generally yields better performance across text representation tasks, CLM-trained models are more data-efficient and demonstrate improved fine-tuning stability. Building on these findings, we experimentally show that a biphasic training strategy that sequentially applies CLM and then MLM, achieves optimal performance under a fixed computational training budget. Moreover, we demonstrate that this strategy becomes more appealing when initializing from readily available pretrained CLM models, reducing the computational burden needed to train best-in-class encoder models. We release all project artifacts at \url{https://hf.co/MLMvsCLM} to foster further research.

Molecular Dynamics (MD) is a powerful computational microscope for probing protein functions. However, the need for fine-grained integration and the long timescales of biomolecular events make MD computationally expensive. To address this, several generative models have been proposed to generate surrogate trajectories at lower cost. Yet, these models typically learn a fixed-lag transition density, causing the training signal to be dominated by frequent but uninformative transitions. We introduce a new class of generative models, **MSM Emulators**, which instead learn to sample transitions across discrete states defined by an underlying Markov State Model (MSM). We instantiate this class with Markov Space Flow Matching (MarS-FM), whose sampling offers more than two orders of magnitude speedup compared to implicit- or explicit-solvent MD simulations. We benchmark Mars-FM ability to reproduce MD statistics through structural observables such as RMSD, radius of gyration, and secondary structure content. Our evaluation spans protein domains (up to 500 residues) with significant chemical and structural diversity, including unfolding events, and enforces strict sequence dissimilarity between training and test sets to assess generalization. Across all metrics, MarS-FM outperforms existing methods, often by a substantial margin.

Modeling 3D dynamics is a fundamental problem in multi-body systems across scientific and engineering domains and has important practical implications in trajectory prediction and simulation. While recent GNN-based approaches have achieved strong performance by enforcing geometric symmetries, encoding high-order features or incorporating neural-ODE mechanics, they typically depend on explicitly observed structures and inherently fail to capture the unobserved interactions that are crucial to complex physical behaviors and dynamics mechanism. In this paper, we propose PAINET, a principled SE(3)-equivariant neural architecture for learning all-pair interactions in multi-body systems. The model comprises: (1) a novel physics-inspired attention network derived from the minimization trajectory of an energy function, and (2) a parallel decoder that preserves equivariance while enabling efficient inference. Empirical results on diverse real-world benchmarks, including human motion capture, molecular dynamics, and large-scale protein simulations, show that PAINET consistently outperforms recently proposed models, yielding 4.7% to 41.5% error reductions in 3D dynamics prediction with comparable computation costs in terms of time and memory. Our codes, baseline models and datasets are available at https://anonymous.4open.science/r/PAINET-4668.

Recent works have explored reference-based super-resolution (RefSR) to mitigate hallucinations in diffusion-based image restoration. A key challenge is that real-world degradations make correspondences between low-quality (LQ) inputs and reference (Ref) images unreliable, requiring adaptive control of reference usage. Existing methods either ignore LQ–Ref correlations or rely on brittle explicit matching, leading to over-reliance on misleading references or under-utilization of valuable cues. To address this, we propose Ada-RefSR, a single-step diffusion framework guided by a "Trust but Verify " principle: reference information is leveraged when reliable and suppressed otherwise. Its core component, Adaptive Implicit Correlation Gating (AICG), employs learnable summary tokens to distill dominant reference patterns and capture implicit correlations with LQ features. Integrated into the attention backbone, AICG provides lightweight, adaptive regulation of reference guidance, serving as a built-in safeguard against erroneous fusion. Experiments on multiple datasets demonstrate that Ada-RefSR achieves a strong balance of fidelity, naturalness, and efficiency, while remaining robust under varying reference alignment. Code and models are available at https://github.com/vivoCameraResearch/AdaRefSR.

Traffic systems are inherently multi-scale: microscopic vehicle interactions and macroscopic flow co-evolve nonlinearly. Microscopic models capture local interactions but miss flow evolution; macroscopic models enforce aggregated consistency yet overlook stochastic vehicle-level dynamics. We propose Micro–Macro Coupled Koopman Modeling (MMCKM), which lifts the coupled dynamics to a high-dimensional linear observation space for a unified linear-operator representation. Unlike grid-based discretizations, MMCKM adopts a vehicle-centric dynamic graph that preserves microscopic perturbations while respecting macroscopic conservation laws by discretizing PDEs onto this graph. At the micro scale, scenario-adaptive Koopman evolvers selected by an Intent Discriminator are designed to model vehicle dynamics. A Koopman control module explicitly formulate how flow state influences individual vehicles, yielding bidirectional couplings. To our knowledge, this is the first work to jointly model vehicle trajectories and traffic flow density using a unified Koopman framework without requiring historical trajectories. The proposed MMCKM is validated for trajectory prediction on NGSIM and HighD. While MMCKM uses only real-time measurement, it achieves comparable or even higher accuracy than history-dependent baselines. We further analyze the effect of the operator interval and provide ablations to show the improvement by intent inference, macro-to-micro control, and diffusion. Code and implementation details are included to facilitate reproducibility.

Alignment of large language models (LLMs) has predominantly relied on pairwise preference optimization, where annotators select the better of two responses to a prompt. While simple, this approach overlooks the opportunity to learn from richer forms of human feedback, such as multiwise comparisons and top-$k$ rankings. We introduce $\textit{Ranked Choice Preference Optimization}$ (RCPO), a unified framework that bridges preference optimization with (ranked) choice modeling via maximum likelihood estimation. RCPO supports both utility based and rank based models, subsumes several pairwise methods (such as DPO and SimPO) as special cases, and provide principled training objectives for richer feedback formats. We instantiate this framework with two representative models (Multinomial Logit and Mallows-RMJ). Experiments on Llama-3-8B-Instruct, Gemma-2-9B-it, and Mistral-7B-Instruct across in-distribution and out-of-distribution settings show that RCPO consistently outperforms competitive baselines. RCPO shows that directly leveraging ranked preference data, combined with the right choice models, yields more effective alignment. It offers an extensible foundation for incorporating (ranked) choice modeling into LLM training.

Dense retrievers play a vital role in accessing external and specialized knowledge to augment language models (LMs). Training dense retrievers typically requires annotated query-document pairs, which are costly to create and scarce in specialized domains (e.g., code) or in complex settings (e.g., requiring reasoning). These practical challenges have sparked growing interest in self-supervised retriever learning. Since LMs are trained to capture token-level dependencies through a self-supervised learning objective (i.e., next token prediction), we can analogously cast retrieval as learning dependencies among chunks of tokens. This analogy naturally leads to the question: How can we adapt self‑supervised learning objectives in the spirit of language modeling to train retrievers? To answer this question, we introduce Revela, a unified and scalable training framework for self-supervised retriever learning via language modeling. Revela models semantic dependencies among documents by conditioning next token prediction on local and cross-document context through an in-batch attention mechanism. This attention is weighted by retriever-computed similarity scores, enabling the retriever to be optimized as part of language modeling. We evaluate Revela on domain-specific (CoIR), reasoning-intensive (BRIGHT), and general-domain (BEIR) benchmarks across various retriever backbones. Without annotated or synthetic query-document pairs, Revela surpasses larger supervised models and proprietary APIs on both CoIR and BRIGHT. It achieves BEIR's unsupervised SoTA with ~1000x less training data and 10x less compute. Performance increases with batch size and model size, highlighting Revela's scalability and its promise for self‑supervised retriever learning.

Conditional generation models for longitudinal sequences can produce new or modified trajectories given a conditioning input. However, they often lack control over when the condition should take effect (timing) and which variables it should influence (scope). Most methods either operate only on univariate sequences or assume that the condition alters all variables and time steps. In scientific and clinical settings, interventions instead begin at a specific moment, such as the time of drug administration or surgery, and influence only a subset of measurements while the rest of the trajectory remains unchanged. CLEF learns temporal concepts that encode how and when a condition alters future sequence evolution. These concepts allow CLEF to apply targeted edits to the affected time steps and variables while preserving the rest of the sequence. We evaluate CLEF on 8 datasets spanning cellular reprogramming, patient health, and sales, comparing against 9 state-of-the-art baselines. CLEF improves immediate sequence editing accuracy by 16.28% (MAE) on average against their non-CLEF counterparts. Unlike prior models, CLEF enables one-step conditional generation at arbitrary future times, outperforming their non-CLEF counterparts in delayed sequence editing by 26.73% (MAE) on average. We test CLEF under counterfactual inference assumptions and show up to 63.19% (MAE) improvement on zero-shot conditional generation of counterfactual trajectories. In a case study of patients with type 1 diabetes mellitus, CLEF identifies clinical interventions that generate realistic counterfactual trajectories shifted toward healthier outcomes.

We consider the problem of modeling high-speed flows using machine learning methods. While most prior studies focus on low-speed fluid flows in which uniform time-stepping is practical, flows approaching and exceeding the speed of sound exhibit sudden changes such as shock waves. In such cases, it is essential to use adaptive time-stepping methods to allow a temporal resolution sufficient to resolve these phenomena while simultaneously balancing computational costs. Here, we propose a two-phase machine learning method, known as ShockCast, to model high-speed flows with adaptive time-stepping. In the first phase, we propose to employ a machine learning model to predict the timestep size. In the second phase, the predicted timestep is used as an input along with the current fluid fields to advance the system state by the predicted timestep. We explore several physically-motivated components for timestep prediction and introduce timestep conditioning strategies inspired by neural ODE and Mixture of Experts. We evaluate our methods by generating three supersonic flow datasets.

Accurately predicting molecular properties requires effective integration of structural information from both 2D molecular graphs and their corresponding equilibrium conformer ensembles. In this work, we propose FACET, a scalable Structure-Aware Graph Transformer that efficiently aggregates features from multiple 3D conformers while incorporating fragment-level information from 2D graphs. Unlike prior methods that rely on static geometric solvers or rigid fusion strategies, our approach utilizes a differentiable graph transformer to theoretically approximate the computationally expensive Fused Gromov–Wasserstein (FGW), enabling dynamic and scalable fusion of 2D and 3D structural information. We further enhance this mechanism by injecting fragment-specific structural priors into the attention layers, enabling the model to capture fine-grained molecular details. This unified design scales to large datasets, handling up to 75,000 molecules and hundreds of thousands of conformers, and provides over a 6× speedup compared to geometry-aware FGW-based baselines. Our method also achieves state-of-the-art results in molecular property prediction, Boltzmann-weighted ensemble modeling, and reaction-level tasks, and is particularly effective on chemically diverse compounds, including organocatalysts and transition-metal complexes.