OpenRaiser/Intern-Atlas huggingface dataset:
polybasic Speculative Decoding Through a Theoretical Perspective
Venue: Conference ICML 2025
Year: 2025

Inference latency stands as a critical bottleneck in the large-scale deployment of Large Language Models (LLMs). Speculative decoding methods have recently shown promise in accelerating inference without compromising the output distribution. However, existing work typically relies on a dualistic draft-verify framework and lacks rigorous theoretical grounding. In this paper, we introduce a novel \emph{polybasic} speculative decoding framework, underpinned by a comprehensive theoretical analysis. Specifically, we prove a fundamental theorem that characterizes the optimal inference time for multi-model speculative decoding systems, shedding light on how to extend beyond the dualistic approach to a more general polybasic paradigm. Through our theoretical investigation of multi-model token generation, we expose and optimize the interplay between model capabilities, acceptance lengths, and overall computational cost. Our framework supports both standalone implementation and integration with existing speculative techniques, leading to accelerated performance in practice. Experimental results across multiple model families demonstrate that our approach yields speedup ratios ranging from $3.31\times$ to $4.01\times$ for LLaMA2-Chat 7B, up to $3.87 \times$ for LLaMA3-8B, up to $4.43 \times$ for Vicuna-7B and up to $3.85 \times$ for Qwen2-7B -- all while preserving the original output distribution. We release our theoretical proofs and implementation code to facilitate further investigation into polybasic speculative decoding.
CEGA: A Cost-Effective Approach for Graph-Based Model Extraction and Acquisition
Venue: Conference ICML 2025
Year: 2025

Graph Neural Networks (GNNs) have demonstrated remarkable utility across diverse applications, and their growing complexity has made Machine Learning as a Service (MLaaS) a viable platform for scalable deployment. However, this accessibility also exposes GNN to serious security threats, most notably model extraction attacks (MEAs), in which adversaries strategically query a deployed model to construct a high-fidelity replica. In this work, we evaluate the vulnerability of GNNs to MEAs and explore their potential for cost-effective model acquisition in non-adversarial research settings. Importantly, adaptive node querying strategies can also serve a critical role in research, particularly when labeling data is expensive or time-consuming. By selectively sampling informative nodes, researchers can train high-performing GNNs with minimal supervision, which is particularly valuable in domains such as biomedicine, where annotations often require expert input. To address this, we propose a node querying strategy tailored to a highly practical yet underexplored scenario, where bulk queries are prohibited, and only a limited set of initial nodes is available. Our approach iteratively refines the node selection mechanism over multiple learning cycles, leveraging historical feedback to improve extraction efficiency. Extensive experiments on benchmark graph datasets demonstrate our superiority over comparable baselines on accuracy, fidelity, and F1 score under strict query-size constraints. These results highlight both the susceptibility of deployed GNNs to extraction attacks and the promise of ethical, efficient GNN acquisition methods to support low-resource research environments.
ITFormer: Bridging Time Series and Natural Language for Multi-Modal QA with Large-Scale Multitask Dataset
Venue: Conference ICML 2025
Year: 2025

Time-series data are critical in diverse applications, such as industrial monitoring, medical diagnostics, and climate research. However, effectively integrating these high-dimensional temporal signals with natural language for dynamic, interactive tasks remains a significant challenge. To address this, we introduce the Time-Series Question Answering (Time-Series QA) task and release EngineMT-QA, the first large-scale, multi-task, temporal-textual QA dataset designed to capture complex interactions between time-series signals and natural language. Building on this resource, we propose the Instruct Time Transformer (ITFormer), a novel framework that bridges time-series encoders with frozen large language models (LLMs). ITFormer effectively extracts, aligns, and fuses temporal and textual features, achieving a strong improvement in QA accuracy over strong baselines with fewer than 1\% additional trainable parameters. By combining computational efficiency with robust cross-modal modeling, our work establishes a adaptable paradigm for integrating temporal data with natural language, paving the way for new research and applications in multi-modal AI. More details about the project, including datasets and code, are available at: https://pandalin98.github.io/itformer_site/
Improving Rationality in the Reasoning Process of Language Models through Self-playing Game
Venue: Conference ICML 2025
Year: 2025

Large language models (LLMs) have demonstrated considerable reasoning abilities in various tasks such as mathematics and coding. However, recent studies indicate that even the best models lack true comprehension of their reasoning processes. In this paper, we explore how self-play can enhance the rationality of models in the reasoning process without supervision from humans or superior models. We design a Critic-Discernment Game(CDG) in which a prover first provides a solution to a given problem and is subsequently challenged by critiques of its solution. These critiques either aim to assist or mislead the prover. The objective of the prover is to maintain the correct answer when faced with misleading comments, while correcting errors in response to constructive feedback. Our experiments on tasks involving mathematical reasoning, stepwise error detection, self-correction, and long-chain reasoning demonstrate that CDG training can significantly improve the ability of well-aligned LLMs to comprehend their reasoning process.
Provably Efficient Algorithm for Best Scoring Rule Identification in Online Principal-Agent Information Acquisition
Venue: Conference ICML 2025
Year: 2025

We investigate the problem of identifying the optimal scoring rule within the principal-agent framework for online information acquisition problem. We focus on the principal's perspective, seeking to determine the desired scoring rule through interactions with the agent. To address this challenge, we propose two algorithms: OIAFC and OIAFB, tailored for fixed confidence and fixed budget settings, respectively. Our theoretical analysis demonstrates that OIAFC can extract the desired $(ε, δ)$-scoring rule with a efficient instance-dependent sample complexity or an instance-independent sample complexity. Our analysis also shows that OIAFB matches the instance-independent performance bound of OIAFC, while both algorithms share the same complexity across fixed confidence and fixed budget settings.
Cut out and Replay: A Simple yet Versatile Strategy for Multi-Label Online Continual Learning
Venue: Conference ICML 2025
Year: 2025

Multi-Label Online Continual Learning (MOCL) requires models to learn continuously from endless multi-label data streams, facing complex challenges including persistent catastrophic forgetting, potential missing labels, and uncontrollable imbalanced class distributions. While existing MOCL methods attempt to address these challenges through various techniques, \textit{they all overlook label-specific region identifying and feature learning} - a fundamental solution rooted in multi-label learning but challenging to achieve in the online setting with incremental and partial supervision. To this end, we first leverage the inherent structural information of input data to evaluate and verify the innate localization capability of different pre-trained models. Then, we propose CUTER (CUT-out-and-Experience-Replay), a simple yet versatile strategy that provides fine-grained supervision signals by further identifying, strengthening and cutting out label-specific regions for efficient experience replay. It not only enables models to simultaneously address catastrophic forgetting, missing labels, and class imbalance challenges, but also serves as an orthogonal solution that seamlessly integrates with existing approaches. Extensive experiments on multiple multi-label image benchmarks demonstrate the superiority of our proposed method. The code is available at \href{https://github.com/wxr99/Cut-Replay}{https://github.com/wxr99/Cut-Replay}
Learning Soft Sparse Shapes for Efficient Time-Series Classification
Venue: Conference ICML 2025
Year: 2025

Shapelets are discriminative subsequences (or shapes) with high interpretability in time series classification. Due to the time-intensive nature of shapelet discovery, existing shapelet-based methods mainly focus on selecting discriminative shapes while discarding others to achieve candidate subsequence sparsification. However, this approach may exclude beneficial shapes and overlook the varying contributions of shapelets to classification performance. To this end, we propose a Soft sparse Shapes (SoftShape) model for efficient time series classification. Our approach mainly introduces soft shape sparsification and soft shape learning blocks. The former transforms shapes into soft representations based on classification contribution scores, merging lower-scored ones into a single shape to retain and differentiate all subsequence information. The latter facilitates intra- and inter-shape temporal pattern learning, improving model efficiency by using sparsified soft shapes as inputs. Specifically, we employ a learnable router to activate a subset of class-specific expert networks for intra-shape pattern learning. Meanwhile, a shared expert network learns inter-shape patterns by converting sparsified shapes into sequences. Extensive experiments show that SoftShape outperforms state-of-the-art methods and produces interpretable results.
Differentiable Solver Search for Fast Diffusion Sampling
Venue: Conference ICML 2025
Year: 2025

Diffusion models have demonstrated remarkable generation quality but at the cost of numerous function evaluations. Recently, advanced ODE-based solvers have been developed to mitigate the substantial computational demands of reverse-diffusion solving under limited sampling steps. However, these solvers, heavily inspired by Adams-like multistep methods, rely solely on t-related Lagrange interpolation. We show that t-related Lagrange interpolation is suboptimal for diffusion model and reveal a compact search space comprised of time steps and solver coefficients. Building on our analysis, we propose a novel differentiable solver search algorithm to identify more optimal solver. Equipped with the searched solver, rectified-flow models, e.g., SiT-XL/2 and FlowDCN-XL/2, achieve FID scores of 2.40 and 2.35, respectively, on ImageNet256 with only 10 steps. Meanwhile, DDPM model, DiT-XL/2, reaches a FID score of 2.33 with only 10 steps. Notably, our searched solver outperforms traditional solvers by a significant margin. Moreover, our searched solver demonstrates generality across various model architectures, resolutions, and model sizes.
NTPP: Generative Speech Language Modeling for Dual-Channel Spoken Dialogue via Next-Token-Pair Prediction
Venue: Conference ICML 2025
Year: 2025

Inspired by the impressive capabilities of GPT-4o, there is growing interest in enabling speech language models (SLMs) to engage in natural, fluid spoken interactions with humans. Recent advancements have led to the development of several SLMs that demonstrate promising results in this area. However, current approaches have yet to fully exploit dual-channel speech data, which inherently captures the structure and dynamics of human conversation. In this work, we systematically explore the use of dual-channel speech data in the context of modern large language models, and introduce a novel generative modeling paradigm, Next-Token-Pair Prediction (NTPP), to enable speaker-independent dual-channel spoken dialogue learning using decoder-only architectures for the first time. We evaluate our approach on standard benchmarks, and empirical results show that our proposed method, NTPP, significantly improves the conversational abilities of SLMs in terms of turn-taking prediction, response coherence, and naturalness. Moreover, compared to existing methods, NTPP achieves substantially lower inference latency, highlighting its practical efficiency for real-time applications.
Teaching Physical Awareness to LLMs through Sounds
Venue: Conference ICML 2025
Year: 2025

Large Language Models (LLMs) have shown remarkable capabilities in text and multimodal processing, yet they fundamentally lack physical awareness--understanding of real-world physical phenomena. In this work, we present ACORN, a framework that teaches LLMs physical awareness through sound, focusing on fundamental physical phenomena like the Doppler effect, multipath effect, and spatial relationships. To overcome data scarcity, ACORN introduce a physics-based simulator combining real-world sound sources with controlled physical channels to generate diverse training data. Using this simulator, we build AQA-PHY, a comprehensive Audio Question-Answer dataset, and propose an audio encoder that processes both magnitude and phase information. By connecting our audio encoder to state-of-the-art LLMs, we demonstrate reasonable results in both simulated and real-world tasks, such as line-of-sight detection, Doppler effect estimation, and Direction-of-Arrival estimation, paving the way for enabling LLMs to understand physical world.
Taming Rectified Flow for Inversion and Editing
Venue: Conference ICML 2025
Year: 2025

Rectified-flow-based diffusion transformers like FLUX and OpenSora have demonstrated outstanding performance in the field of image and video generation. Despite their robust generative capabilities, these models often struggle with inversion inaccuracies, which could further limit their effectiveness in downstream tasks such as image and video editing. To address this issue, we propose RF-Solver, a novel training-free sampler that effectively enhances inversion precision by mitigating the errors in the ODE-solving process of rectified flow. Specifically, we derive the exact formulation of the rectified flow ODE and apply the high-order Taylor expansion to estimate its nonlinear components, significantly enhancing the precision of ODE solutions at each timestep. Building upon RF-Solver, we further propose RF-Edit, a general feature-sharing-based framework for image and video editing. By incorporating self-attention features from the inversion process into the editing process, RF-Edit effectively preserves the structural information of the source image or video while achieving high-quality editing results. Our approach is compatible with any pre-trained rectified-flow-based models for image and video tasks, requiring no additional training or optimization. Extensive experiments across generation, inversion, and editing tasks in both image and video modalities demonstrate the superiority and versatility of our method. The source code is available at https://github.com/wangjiangshan0725/RF-Solver-Edit.
Safety Reasoning with Guidelines
Venue: Conference ICML 2025
Year: 2025

Training safe LLMs remains a critical challenge. The most widely used method, Refusal Training (RT), struggles to generalize against various Out-of-Distribution (OOD) jailbreaking attacks. Although various advanced methods have been proposed to address this issue, we instead question whether OOD attacks inherently surpass the capability of vanilla RT. Evaluations using Best-of-N (BoN) reveal significant safety improvements as N increases, indicating models possess adequate latent safety knowledge but RT fails to consistently elicit it under OOD scenarios. Further domain adaptation analysis reveals that direct RT causes reliance on superficial shortcuts, resulting in non-generalizable representation mappings. Inspired by our findings, we propose training model to perform safety reasoning for each query. Specifically, we synthesize reasoning supervision aligned with specified guidelines that reflect diverse perspectives on safety knowledge. This encourages model to engage in deeper reasoning, explicitly eliciting and utilizing latent safety knowledge for each query. Extensive experiments show that our method significantly improves model generalization against OOD attacks.
Scalable Model Merging with Progressive Layer-wise Distillation
Venue: Conference ICML 2025
Year: 2025

Model merging offers an effective way to integrate the capabilities of multiple fine-tuned models. However, the performance degradation of the merged model remains a challenge, particularly when none or few data are available. This paper first highlights the necessity of domain-specific data for model merging by proving that data-agnostic algorithms can have arbitrarily bad worst-case performance. Building on this theoretical insight, we explore the relationship between model merging and distillation, introducing a novel few-shot merging algorithm, ProDistill (Progressive Layer-wise Distillation). Unlike common belief that layer wise training hurts performance, we show that layer-wise teacher-student distillation not only enhances the scalability but also improves model merging performance. We conduct extensive experiments to show that compared to existing few-shot merging methods, ProDistill achieves state-of-the-art performance, with up to 6.14% and 6.61% improvements in vision and NLU tasks. Furthermore, we extend the experiments to models with over 10B parameters, showcasing the exceptional scalability of ProDistill.
INRFlow: Flow Matching for INRs in Ambient Space
Venue: Conference ICML 2025
Year: 2025

Flow matching models have emerged as a powerful method for generative modeling on domains like images or videos, and even on irregular or unstructured data like 3D point clouds or even protein structures. These models are commonly trained in two stages: first, a data compressor is trained, and in a subsequent training stage a flow matching generative model is trained in the latent space of the data compressor. This two-stage paradigm sets obstacles for unifying models across data domains, as hand-crafted compressors architectures are used for different data modalities. To this end, we introduce INRFlow, a domain-agnostic approach to learn flow matching transformers directly in ambient space. Drawing inspiration from INRs, we introduce a conditionally independent point-wise training objective that enables INRFlow to make predictions continuously in coordinate space. Our empirical results demonstrate that INRFlow effectively handles different data modalities such as images, 3D point clouds and protein structure data, achieving strong performance in different domains and outperforming comparable approaches. INRFlow is a promising step towards domain-agnostic flow matching generative models that can be trivially adopted in different data domains.
Distributionally Robust Policy Learning under Concept Drifts
Venue: Conference ICML 2025
Year: 2025

Distributionally robust policy learning aims to find a policy that performs well under the worst-case distributional shift, and yet most existing methods for robust policy learning consider the worst-case joint distribution of the covariate and the outcome. The joint-modeling strategy can be unnecessarily conservative when we have more information on the source of distributional shifts. This paper studies a more nuanced problem -- robust policy learning under the concept drift, when only the conditional relationship between the outcome and the covariate changes. To this end, we first provide a doubly-robust estimator for evaluating the worst-case average reward of a given policy under a set of perturbed conditional distributions. We show that the policy value estimator enjoys asymptotic normality even if the nuisance parameters are estimated with a slower-than-root-$n$ rate. We then propose a learning algorithm that outputs the policy maximizing the estimated policy value within a given policy class $Π$, and show that the sub-optimality gap of the proposed algorithm is of the order $κ(Π)n^{-1/2}$, where $κ(Π)$ is the entropy integral of $Π$ under the Hamming distance and $n$ is the sample size. A matching lower bound is provided to show the optimality of the rate. The proposed methods are implemented and evaluated in numerical studies, demonstrating substantial improvement compared with existing benchmarks.
Does Graph Prompt Work? A Data Operation Perspective with Theoretical Analysis
Venue: Conference ICML 2025
Year: 2025

In recent years, graph prompting has emerged as a promising research direction, enabling the learning of additional tokens or subgraphs appended to the original graphs without requiring retraining of pre-trained graph models across various applications. This novel paradigm, shifting from the traditional pretraining and finetuning to pretraining and prompting has shown significant empirical success in simulating graph data operations, with applications ranging from recommendation systems to biological networks and graph transferring. However, despite its potential, the theoretical underpinnings of graph prompting remain underexplored, raising critical questions about its fundamental effectiveness. The lack of rigorous theoretical proof of why and how much it works is more like a dark cloud over the graph prompt area to go further. To fill this gap, this paper introduces a theoretical framework that rigorously analyzes graph prompting from a data operation perspective. Our contributions are threefold: First, we provide a formal guarantee theorem, demonstrating graph prompts capacity to approximate graph transformation operators, effectively linking upstream and downstream tasks. Second, we derive upper bounds on the error of these data operations by graph prompts for a single graph and extend this discussion to batches of graphs, which are common in graph model training. Third, we analyze the distribution of data operation errors, extending our theoretical findings from linear graph models (e.g., GCN) to non-linear graph models (e.g., GAT). Extensive experiments support our theoretical results and confirm the practical implications of these guarantees.
Is Your Model Fairly Certain? Uncertainty-Aware Fairness Evaluation for LLMs
Venue: Conference ICML 2025
Year: 2025

The recent rapid adoption of large language models (LLMs) highlights the critical need for benchmarking their fairness. Conventional fairness metrics, which focus on discrete accuracy-based evaluations (i.e., prediction correctness), fail to capture the implicit impact of model uncertainty (e.g., higher model confidence about one group over another despite similar accuracy). To address this limitation, we propose an uncertainty-aware fairness metric, UCerF, to enable a fine-grained evaluation of model fairness that is more reflective of the internal bias in model decisions compared to conventional fairness measures. Furthermore, observing data size, diversity, and clarity issues in current datasets, we introduce a new gender-occupation fairness evaluation dataset with 31,756 samples for co-reference resolution, offering a more diverse and suitable dataset for evaluating modern LLMs. We establish a benchmark, using our metric and dataset, and apply it to evaluate the behavior of ten open-source LLMs. For example, Mistral-7B exhibits suboptimal fairness due to high confidence in incorrect predictions, a detail overlooked by Equalized Odds but captured by UCerF. Overall, our proposed LLM benchmark, which evaluates fairness with uncertainty awareness, paves the way for developing more transparent and accountable AI systems.