ICML 2026 Papers

International Conference on Machine Learning

Decision breakdown

6,341papers

Counted from the official paper list; may differ slightly from the number the conference announced.

  • Spotlight
    5368.5%
  • Poster
    5,80591.5%

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Flexibility-Aware Geometric Latent Diffusion for Full-Atom Peptide Design

Dongjiang Niu, Xiaofeng Wang, Zhiqiang Wei, Zhen Li

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Although peptides are well suited for flexible and shallow binding interfaces, their intrinsic flexibility induces a strongly coupled sequence–structure relationship that current fixed-geometry latent models cannot simultaneously model with conformational diversity and physical feasibility, ultimately limiting design quality. To overcome this bottleneck, PepFGLD is proposed as a receptor-conditioned, flexibility-aware framework for full-atom peptide design. The framework is motivated by a systematic analysis of existing limitations: geometry shifts driven by interfacial flexibility are not well captured by standard equivariant encoders; the static combination of sequence information and 3D geometry cannot represent their dynamic interactions; and diffusion models without timely geometric feedback tend to drift away from physically reasonable energy landscapes. In PepFGLD, FlexEGNN is used to improve the sensitivity of geometric representations to local flexibility, a coherent and adaptable latent conformational manifold is formed through bidirectional sequence–structure interaction and nonlinear latent mapping, and a time-dependent energy-guided diffusion mechanism is incorporated to balance exploration and convergence during diffusion so that sampling trajectories are continuously guided toward physically feasible full-atom structures. PepFGLD yields improved binding affinity and design success across multiple peptide design tasks.

Poster
MultiHal: Multilingual Dataset for Knowledge-Graph Grounded Evaluation of LLM Hallucinations

Ernests Lavrinovics, Russa Biswas, Katja Hose, Johannes Bjerva

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Large Language Models (LLMs) have inherent limitations of faithfulness and factuality, commonly referred to as hallucinations. Several benchmarks have been developed that provide a test bed for factuality evaluation within the context of English-centric datasets, while relying on supplementary informative context like web links or text passages but ignoring the available structured factual resources. To this end, Knowledge Graphs (KGs) have been identified as a useful aid for hallucination mitigation, as they provide a structured way to represent the facts about entities and their relations with minimal linguistic overhead. We bridge the lack of KG paths and multilinguality for factual language modeling within the existing hallucination evaluation benchmarks and propose a KG-based multilingual, multihop benchmark called MultiHal framed for generative text evaluation. As part of our data collection pipeline, we mined 140k KG-paths from open-domain KGs, from which we pruned noisy KG-paths, curating a high-quality subset of 25.9k. Our baseline evaluation shows an absolute scale improvement by approximately 0.12 to 0.36 points for the semantic similarity score, 0.16 to 0.36 for NLI entailment and 0.29 to 0.42 for hallucination detection in KG-RAG over vanilla QA across multiple languages and multiple models, demonstrating the potential of KG integration. We anticipate MultiHal will foster future research towards several graph-based hallucination mitigation and fact-checking tasks.

Poster
Can LLMs Reason Structurally? Benchmarking via the lens of Data Structures

Yu He, Yingxi Li, Colin White, Ellen Vitercik

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Large language models (LLMs) are deployed on increasingly complex tasks that require multi-step decision-making. Understanding their algorithmic reasoning abilities is therefore crucial. However, we lack a diagnostic benchmark for evaluating these capabilities. We propose to use data structures as a principled lens: as fundamental building blocks of algorithms, they naturally probe structural reasoning—the ability to understand and manipulate relationships such as order, hierarchy, and connectivity that underpin algorithmic reasoning. We introduce DSR-Bench (Data Structure Reasoning Benchmark), spanning 20 data structures, 35 operations, and 4,140 problem instances. DSR-Bench features hierarchical task organization, fully automated generation and evaluation, and fine-grained diagnostics. Evaluating 13 state-of-the-art LLMs reveals critical limitations: the top-performing model achieves only 0.46/1 on challenging instances. Three auxiliary probes targeting more realistic usages expose further weaknesses: models perform poorly on spatial data and context-rich scenarios, and they struggle to reason over their own code.

Poster
Instruction Lens Score: Your Instruction Contributes a Powerful Object Hallucination Detector for Multimodal Large Language Models

Runhe Lai, Xinhua Lu, Yanqi Wu, Jinlun Ye, Weijiang Yu, Ruixuan Wang

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Multimodal large language models (MLLMs) have achieved remarkable progress, yet the object hallucination remains a critical challenge for reliable deployment. In this paper, we present an in-depth analysis of instruction token embeddings and reveal that they implicitly encode visual information while effectively filtering erroneous information introduced by misleading visual embeddings. Building on this insight, we propose the Instruction Lens Score (InsLen), which combines a Calibrated Local Score with a Context Consistency Score that measures context consistency of the object tokens. The proposed approach serves as a plug-and-play object hallucination detector without relying on auxiliary models or additional training. Extensive experiments across multiple benchmarks and diverse MLLM architectures demonstrate that InsLen consistently outperforms existing hallucination detection methods, highlighting its effectiveness and robustness. The code will be publicly available.

Poster
Omitted Variable Bias in Language Models Under Distribution Shift

Victoria Lin, Louis-Philippe Morency, Eli Ben-Michael

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Despite their impressive performance on a wide variety of tasks, modern language models remain susceptible to distribution shifts, exhibiting brittle behavior when evaluated on data that differs in distribution from their training data. In this paper, we describe how distribution shifts in language models can be separated into *observable* and *unobservable* components, and we discuss how established approaches for dealing with distribution shift address only the former. Importantly, we identify that the resulting *omitted variable bias* from unobserved variables can compromise both evaluation and optimization in language models. To address this challenge, we introduce a framework that maps the strength of the omitted variables to bounds on the *worst-case generalization performance* of language models under distribution shift. In empirical experiments, we show that using these bounds directly in language model evaluation and optimization provides more principled measures of out-of-distribution performance, improves true out-of-distribution performance relative to standard distribution shift adjustment methods, and further enables inference about the strength of the omitted variables when target distribution labels are available.

Poster
A Bi-metric Framework for Efficient Nearest Neighbor Search

Haike Xu, Sandeep Silwal, Piotr Indyk

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We propose a new ``bi-metric'' framework for designing nearest neighbor data structures. Our framework assumes two dissimilarity functions: a ground-truth metric that is accurate but expensive to compute, and a proxy metric that is cheaper but less accurate. In both theory and practice, we show how to construct data structures using only the proxy metric such that the query procedure achieves the accuracy of the expensive metric, while only using a limited number of calls to both metrics. Our theoretical results instantiate this framework for two popular nearest neighbor search algorithms: DiskANN and Cover Tree. In both cases we show that, as long as the proxy metric used to construct the data structure approximates the ground-truth metric up to a bounded factor, our data structure achieves arbitrarily good approximation guarantees with respect to the ground-truth metric. On the empirical side, we apply the framework to the text retrieval problem with two dissimilarity functions evaluated by ML models with vastly different computational costs. We observe that for almost all the large data sets in the BEIR benchmark, our approach achieves a considerably better accuracy-efficiency tradeoff than the alternatives, such as retrieve-then-rerank.

Poster
Zero-shot Active Mapping via Fused 360-BEV Representations and Vision–Language Models

Yuanze Wang, Dianxi Shi, Yuetian Wang, Shiming Song, Haikuo Peng, Chunping Qiu, Mengzhu Wang

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Active mapping enables embodied agents to understand and interact in previously unseen environments. However, most methods struggle to achieve zero-shot generalization to large-scale scenes and lack support for language instructions. We propose a VLM-based active mapping method that achieves zero-shot mapping while facilitating language-driven human–agent interaction. First, we introduce a 360-BEV representation that integrates omnidirectional semantics with BEV-aligned geometric structure to enhance scene understanding. Second, we develop a candidate waypoint generation strategy that allows the VLM-driven agent to select informative 2D waypoints in image space and back-project them into executable metric actions in 3D space, enabling the VLM to plan in its strongest modality. Third, we design a VLM-based depth-first exploration agent that decomposes the scenes into explorable regions, selects informative waypoints within each region, and organizes them into a topological tree. The agent follows the depth-first exploration policy to achieve thorough coverage of large-scale scenes. Without task-specific training, our method outperforms the strongest baseline, improving coverage and AUC by approximately 13.25\% and 14.00\%, respectively, while enabling language-conditioned interaction.

Poster
Discovering Implicit Large Language Model Alignment Objectives

Edward Chen, Sanmi Koyejo, Carlos Guestrin

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Large language model (LLM) alignment relies on complex reward signals that often obscure the specific behaviors being incentivized, creating critical risks of misalignment and reward hacking. Existing interpretation methods typically rely on pre-defined rubrics, risking the omission of "unknown unknowns", or fail to identify objectives that comprehensively cover and are causal to the model behavior on some dataset. To address these limitations, we introduce Obj-Disco, a framework that automatically decomposes an alignment reward signal into a sparse, weighted combination of human-interpretable natural language objectives. Our approach utilizes an iterative greedy algorithm to analyze behavioral changes across training checkpoints, identifying and validating candidate objectives that best explain the residual reward signal. Extensive evaluations across diverse tasks, model sizes, and alignment algorithms demonstrate the framework's robustness. Experiments with popular open-source reward models show that the framework consistently captures > 90\% of reward behavior, a finding further corroborated by human evaluation. Additionally, a case study on alignment with an open-source reward model reveals that Obj-Disco can successfully identify latent misaligned incentives that emerge alongside intended behaviors. Our work provides a crucial tool for uncovering the implicit objectives in LLM alignment, paving the way for more transparent and safer AI development.

Poster
Proact-VL: A Proactive VideoLLM for Real-Time AI Companions

Weicai Yan, Yuhong Dai, Qi Ran, Haodong LI, Wang Lin, Tao Jin, Xing Xie, Hao Liao, Jianxun Lian

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Proactive and real-time interactive experiences are essential for human-like AI companions, yet face three key challenges: (1) achieving low-latency inference under continuous streaming inputs, (2) autonomously deciding when to respond, and (3) controlling both quality and quantity of generated content to meet real-time constraints. In this work, we instantiate AI companions through two gaming scenarios—commentator and guide—selected for their suitability for automatic evaluation. We introduce the Live Gaming Benchmark, a large-scale dataset with three representative scenarios: solo commentary, co-commentary, and user guidance, and present Proact-VL, a general framework that shapes multimodal language models into proactive, real-time interactive agents capable of human-like environment perception and interaction. Extensive experiments show Proact-VL achieves superior response latency and quality while maintaining strong video understanding capabilities, demonstrating its practicality for real-time interactive applications.

Poster
Learning Decentralized LLM Collaboration with Multi-Agent Actor Critic

Shuo Liu, Tianle Chen, Ryan Amiri, Christopher Amato

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Recent work has explored optimizing LLM collaboration through Multi-Agent Reinforcement Learning (MARL). However, most MARL fine-tuning approaches rely on predefined execution protocols, which often require centralized execution. Decentralized LLM collaboration is more appealing in practice, as agents can run inference in parallel with flexible deployments. Also, current approaches use Monte Carlo methods for fine-tuning, which suffer from high variance and thus require more samples to train effectively. Actor-critic methods are prevalent in MARL for dealing with these issues; thus, we developed Multi-Agent Actor-Critic (MAAC) methods to optimize decentralized LLM collaboration. In this paper, we analyze when and why these MAAC methods are beneficial. We propose 2 MAAC approaches, **CoLLM-CC** with a **C**entralized **C**ritic and **CoLLM-DC** with **D**ecentralized **C**ritics. Our experiments across writing, coding, and game-playing domains show that Monte Carlo methods and CoLLM-DC can achieve performance comparable to CoLLM-CC in short-horizon and dense-reward settings. However, they both underperform CoLLM-CC on long-horizon or sparse-reward tasks, where Monte Carlo methods require substantially more samples and CoLLM-DC struggles to converge.

Poster
CMI-RewardBench: Evaluating Music Reward Models with Compositional Multimodal Instruction

Yinghao Ma, Haiwen Xia, Hewei Gao, Weixiong Chen, Ye Yuxin, Yuchen Yang, Sungkyun Chang, Mingshuo Ding, Yizhi Li, Ruibin Yuan, Simon Dixon, Emmanouil Benetos

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While music generation models have evolved to handle complex multimodal inputs mixing text, lyrics, and reference audio, evaluation mechanisms have lagged behind, remaining fragmented and narrowly focused. In this paper, we bridge this critical gap by establishing a comprehensive ecosystem for Compositional Music Instruction (CMI) reward modeling, where the generated music may be conditioned on text descriptions, lyrics, and/or audio prompts. We first introduce CMIPref-Pseudo, a large-scale preference dataset comprising 110k pseudo-labeled samples, and CMI-Pref, a high-quality, human-annotated corpus tailored for fine-grained alignment tasks. To unify the evaluation landscape, we propose CMIRewardBench, a unified benchmark that evaluates music reward models on heterogeneous samples across musicality, text–music alignment, and compositional instruction alignment. Leveraging these resources, we develop CMI reward models (CMI-RMs), a parameter-efficient reward model family capable of processing heterogeneous inputs. We evaluate their correlation with human judgments scores on Music Arena and CMI-Pref test set, as well as preference agreement on Music Arena and CMI-Pref. Additional analyses examine performance variation across factors such as annotators, annotation timing and confidence, music generation models, and audio length. Experiments demonstrate that CMI-RM not only correlates strongly with human judgments, but also enables effective inference-time scaling via topk filtering. Our work provides the necessary data, benchmarks, and models to advance aligned music generation.

Poster
FOAM: Blocked State Folding for Memory-Efficient LLM Training

Ziqing Wen, Jiahuan Wang, Ping Luo, Dongsheng Li, Tao Sun

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Large language models (LLMs) have demonstrated remarkable performance due to their large parameter counts and extensive training data. However, their scale leads to significant memory bottlenecks during training, especially when using memory-intensive optimizers like Adam. Existing memory-efficient approaches often rely on techniques such as singular value decomposition (SVD), projections, or weight freezing, which can introduce substantial computational overhead, require additional memory for projections, or degrade model performance. In this paper, we propose Folded Optimizer with Approximate Moment (FOAM), a method that compresses optimizer states by computing block-wise gradient means and incorporates a residual correction to recover lost information. Theoretically, FOAM achieves convergence rates equivalent to vanilla Adam under standard non-convex optimization settings. Empirically, FOAM eliminates up to 90\% of the memory overhead of optimizer states and accelerates convergence. Furthermore, FOAM is compatible with other memory-efficient optimizers, delivering performance and throughput that match or surpass both full-rank and existing memory-efficient baselines.

Poster
QuantWear: Quantum-scale Wear Particle Detection for Jet Engine Diagnosis

Zheng Wang, Yanwen Wang, Tianyu Fang, Jiaxing Shen, Yisen Kang, Di Wu, Yuanqing Zheng

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The quantity and 3-D shape of wear particles are essential indicators for assessing the health of jet engines, enabling early detection of potential damage and preventing accidents caused by catastrophic failures. However, capturing wear particles is difficult due to their minute sizes and ultra high-speed movement within intense jet flows. Existing technologies struggle with the extreme background noise and low resolution in such harsh environments. In this paper, we propose QuantWear, the first quantum sensing system designed to directly quantify and profile wear particles on the sub-millimeter scale. QuantWear innovatively tracks wear particles by monitoring the spectral signatures of Sodium (Na) and Potassium (K) atoms within jet flow, which naturally adhere to particle surfaces due to electrochemical reactions in high-temperature combustion. We construct a custom atomic detector that leverages quantum jump and Faraday rotation effects to isolate these specific atomic signals, effectively suppressing the broad-spectrum flame noise. Next, we apply a deep learning framework to effectively measure the quantity of wear particles in dynamic vaporous backgrounds. Finally, we generate a fully reconstructed 3-D model of the wear particles from multiple 2-D images. Extensive field tests and high-fidelity simulations demonstrate that QuantWear achieves an imaging Signal-to-Noise Ratio (SNR) of 22.5 dB and a 3-D reconstruction similarity exceeding 95%, significantly outperforming state-of-the-art technologies.

Poster
Bayesian Meta-Learning with Expert Feedback for Task-Shift Adaptation through Causal Embeddings

Lotta Mäkinen, Jorge Loria, Samuel Kaski

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Meta-learning methods perform well on new within-distribution tasks but often fail when adapting to out-of-distribution target tasks, where transfer from source tasks can induce negative transfer. We propose a causally-aware Bayesian meta-learning method, by conditioning task-specific priors on precomputed latent causal task embeddings, enabling transfer based on mechanistic similarity rather than spurious correlations. Our approach explicitly considers realistic deployment settings where access to target-task data is limited, and adaptation relies on noisy (expert-provided) pairwise judgments of causal similarity between source and target tasks. We provide a theoretical analysis showing that conditioning on causal embeddings controls prior mismatch and mitigates negative transfer under task shift. Empirically, we demonstrate reductions in negative transfer and improved out-of-distribution adaptation in controlled simulations and a real-world clinical prediction setting for cross-disease transfer, where causal embeddings align with underlying clinical mechanisms; we include the judgments from a medical expert in the clinical prediction task and obtain improved performance in predictions of unseen diseases.

Poster
Meta-learning Structure-Preserving Dynamics

Cheng Jing, Uvini Balasuriya Mudiyanselage, Woojin Cho, Minju Jo, Anthony Gruber, Kookjin Lee

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Structure-preserving approaches to dynamics discovery have demonstrated great potential for modeling physical systems due to their use of strong inductive biases, which enforce key features such as conservation laws and dissipative behavior. However, these models are typically trained on a per-configuration basis, requiring explicit knowledge of system parameters and costly retraining when these parameters vary. While meta-learning provides a potential remedy, optimization-based approaches can suffer from limited generalizability. Motivated by recent advances in modulation-based learning aimed at mitigating these drawbacks, we systematically investigate the use of modulation techniques in learning conservative dynamical systems. We study a range of existing modulation strategies alongside newly proposed variants, integrating them into a Hamiltonian learning framework without requiring an explicit system parameterization. Through extensive experiments on benchmark problems, we demonstrate that modulation-based meta-learning enables accurate few-shot adaptation, achieving robust generalization across parameter space without compromising the conservation of key invariants responsible for the dynamics.

Poster
Latent Guided Sampling for Combinatorial Optimization

Sobihan Surendran, Adeline Fermanian, Sylvain Le Corff

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Combinatorial Optimization problems are widespread in domains such as logistics, manufacturing, and drug discovery, yet their NP-hard nature makes them computationally challenging. Recent Neural Combinatorial Optimization (NCO) methods leverage deep learning to learn policies for constructing solutions, trained via Supervised or Reinforcement Learning. While promising, these approaches often rely on task-specific augmentations, perform poorly on out-of-distribution instances, and lack robust inference mechanisms. Moreover, existing latent space models either require labeled data or use an instance-independent latent distribution. In this work, we propose LGS-Net, a novel latent space model that conditions on problem instances, and introduce an efficient inference method, Latent Guided Sampling (LGS), based on Markov Chain Monte Carlo and Stochastic Approximation. We show that the iterations of our method form a time-inhomogeneous Markov Chain and provide rigorous theoretical convergence guarantees. Empirical results on benchmark routing tasks show that our method achieves state-of-the-art performance among NCO baselines.

Poster
KnapSpec: Self-Speculative Decoding via Adaptive Layer Selection as a Knapsack Problem

Seongjin Cha, Gyuwan Kim, Dongsu Han, Tao Yang, Insu Han

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Self-speculative decoding (SSD) accelerates LLM inference by skipping layers to create an efficient draft model, yet existing methods often rely on static heuristics that ignore the dynamic computational overhead of attention in long-context scenarios. We propose KnapSpec, a training-free framework that reformulates draft model selection as a knapsack problem to maximize tokens-per-time throughput. By decoupling Attention and MLP layers and modeling their hardware-specific latencies as functions of context length, KnapSpec adaptively identifies optimal draft configurations on the fly via a parallel dynamic programming algorithm. Furthermore, we provide the first rigorous theoretical analysis establishing cosine similarity between hidden states as a mathematically sound proxy for the token acceptance rate. This foundation allows our method to maintain high drafting faithfulness while navigating the shifting bottlenecks of real-world hardware. Our experiments on Qwen3 and Llama3 demonstrate that KnapSpec consistently outperforms state-of-the-art SSD baselines, achieving up to 1.47$\times$ wall-clock speedup across various benchmarks. Our plug-and-play approach ensures high-speed inference for long sequences without requiring additional training or compromising the target model's output distribution.

Poster
Budget-Efficient Attacks and Robustness Training for Cooperative MARL

junyong jiang, Xin Yuan, Longhe Lin, Songze Li, Lu Dong

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Cooperative multi-agent reinforcement learning (CMARL) policies are vulnerable to action hijacking even when only a few timesteps are compromised. Recent adversarial attacks and adversarial training methods have been explored, but under an explicit attack budget, existing attacks often fail to accurately expose critical coordination weaknesses and incur substantial training cost. We propose Budgeted Hierarchical Efficient Attack (BHEA), a budgeted hierarchical adversarial attack that separates decisions on when and which agents to hijack from action replacement, enabling more precise vulnerability discovery under limited attack opportunities. We further show that training cooperative policies against BHEA substantially improves robustness to limited-step action hijacking while reducing training overhead. Experiments on the StarCraft Multi-Agent Challenge (SMAC) demonstrate stronger attacks under the same attack budget and improved robustness. Code is available at https://anonymous.4open.science/r/BHEA-068D.

Poster
Learning Manifold and Itô Dynamics with Branched Neural Rough Differential Equations

Luke Thompson, Dai Shi, Lequan Lin, Junbin Gao, Andi Han

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Neural rough differential equations (NRDEs) stay accurate under irregular sampling while taking far fewer integration steps than standard neural differential equations, summarising a finely sampled driver by its log-signature and advancing the hidden state over coarse intervals using the log-ODE method. This efficiency rests on the shuffle algebra, the algebraic counterpart of Stratonovich calculus. This reliance means NRDEs cannot expose the quadratic-variation terms Itô dynamics require, nor the ordered covariant derivatives that govern Itô flows on connection-equipped manifolds. Ameliorating this, we introduce Branched Neural Rough Differential Equations (B-NRDEs), a Hopf-algebraic framework that recasts the NRDE log-ODE step as geometric numerical integration on the state-space manifold, matching the driving algebra to the governing calculus: Grossman–Larson rooted trees for Euclidean Itô dynamics, Munthe–Kaas–Wright planar rooted trees for ordered covariant derivatives on manifolds, and the shuffle algebra in the classical Stratonovich case. This yields intrinsic coarse-step dynamics that exactly preserve manifold constraints. Finally, we introduce a branched signature-kernel objective to enable Itô-consistent law matching by making quadratic-variation terms visible during training. On rough Bergomi volatility, sim-to-real $\mathrm{SO}(3)$ forecasting, and SPD covariance dynamics, B-NRDEs offer a unified, effective approach to stochastic and manifold-valued dynamics beyond the Euclidean–Stratonovich setting.

Poster
FedCDWA: Decoupled Federated Prototype Distillation with Hierarchical Wasserstein Aggregation

Zhenshen Liu, Kai Fan, Wenjie Li, Kuan Zhang, Hui Li, Yintang Yang

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Federated learning enables decentralized clients to collaboratively train models without sharing local data. However, heterogeneous client distributions often induce client drift and hinder convergence. This paper proposes FedCDWA, a decoupled hierarchical federated distillation framework. FedCDWA decouples client-side personalized distillation from server-side mutual distillation to mitigate distillation-induced optimization conflicts. It further adopts Hierarchical Wasserstein Aggregation to aggregate prototypes without restrictive parametric assumptions while preserving intra-class structure and inter-class geometry. To achieve finer-grained feature alignment, Prototype–Variance Dual Alignment matches feature means and variances in the feature space. We prove convergence guarantees for FedCDWA. Experiments on three datasets demonstrate that FedCDWA consistently improves both global and personalized accuracy across heterogeneity levels, with smaller performance degradation under more severe heterogeneity.

Poster