GenAI4ELab/papercli-papers huggingface dataset:
LIMEFLDL: A Local Interpretable Model-Agnostic Explanations Approach for Label Distribution Learning
Authors: Xiuyi Jia; Jinchi Li; Yunan Lu; Weiwei Li
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Label distribution learning (LDL) is a novel machine learning paradigm that can handle label ambiguity. This paper focuses on the interpretability issue of label distribution learning. Existing local interpretability models are mainly designed for single-label learning problems and are difficult to directly interpret label distribution learning models. In response to this situation, we propose an improved local interpretable model-agnostic explanations algorithm that can effectively interpret any black-box model in label distribution learning.
To address the label dependency problem, we introduce the feature attribution distribution matrix and derive the solution formula for explanations under the label distribution form. Meanwhile, to enhance the transparency and trustworthiness of the explanation algorithm, we provide an analytical solution and derive the boundary conditions for explanation convergence and stability. In addition, we design a feature selection scoring function and a fidelity metric for the explanation task of label distribution learning. A series of numerical experiments and human experiments were conducted to validate the performance of the proposed algorithm in practical applications. The experimental results demonstrate that the proposed algorithm achieves high fidelity, consistency, and trustworthiness in explaining LDL models.
TabFlex: Scaling Tabular Learning to Millions with Linear Attention
Authors: Yuchen Zeng; Tuan Dinh; Wonjun Kang; Andreas C Mueller
Venue: ICML 2025 (ICML 2025 spotlightposter)

Abstract: Leveraging the in-context learning (ICL) capability of Large Language Models (LLMs) for tabular classification has gained significant attention for its training-free adaptability across diverse datasets. Recent advancements, like TabPFN, excel in small-scale tabular datasets but struggle to scale for large and complex datasets. Our work enhances the efficiency and scalability of TabPFN for larger datasets by incorporating linear attention mechanisms as a scalable alternative to complexity-quadratic self-attention. Our model, TabFlex, efficiently handles tabular datasets with thousands of features and hundreds of classes, scaling seamlessly to millions of samples. For instance, TabFlex processes the poker-hand dataset with over a million samples in just 5 seconds. Our extensive evaluations demonstrate that TabFlex can achieve over a 2× speedup compared to TabPFN and a 1.5× speedup over XGBoost, outperforming 25 tested baselines in terms of efficiency across a diverse range of datasets. Furthermore, TabFlex remains highly effective on large-scale datasets, delivering strong performance with significantly reduced computational costs, especially when combined with data-efficient techniques such as dimensionality reduction and data sampling.
Rectifying Conformity Scores for Better Conditional Coverage
Authors: Vincent Plassier; Alexander Fishkov; Victor Dheur; Mohsen Guizani; Souhaib Ben Taieb; Maxim Panov; Eric Moulines
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We present a new method for generating confidence sets within the split conformal prediction framework. Our method performs a trainable transformation of any given conformity score to improve conditional coverage while ensuring exact marginal coverage. The transformation is based on an estimate of the conditional quantile of conformity scores. The resulting method is particularly beneficial for constructing adaptive confidence sets in multi-output problems where standard conformal quantile regression approaches have limited applicability. We develop a theoretical bound that captures the influence of the accuracy of the quantile estimate on the approximate conditional validity, unlike classical bounds for conformal prediction methods that only offer marginal coverage. We experimentally show that our method is highly adaptive to the local data structure and outperforms existing methods in terms of conditional coverage, improving the reliability of statistical inference in various applications.
An Improved Clique-Picking Algorithm for Counting Markov Equivalent DAGs via Super Cliques Transfer
Authors: Lifu Liu; Shiyuan He; Jianhua Guo
Venue: ICML 2025 (ICML 2025 oral)

Abstract: Efficiently counting Markov equivalent directed acyclic graphs (DAGs) is crucial in graphical causal analysis. Wienöbst et al. (2023) introduced a polynomial-time algorithm, known as the Clique-Picking algorithm, to count the number of Markov equivalent DAGs for a given completed partially directed acyclic graph (CPDAG). This algorithm iteratively selects a root clique, determines fixed orientations with outgoing edges from the clique, and generates the unresolved undirected connected components (UCCGs). In this work, we propose a more efficient approach to UCCG generation by utilizing previously computed results for different root cliques. Our method introduces the concept of super cliques within rooted clique trees, enabling their efficient transfer between trees with different root cliques. The proposed algorithm effectively reduces the computational complexity of the Clique-Picking method, particularly when the number of cliques is substantially smaller than the number of vertices and edges.
UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design
Authors: Xiangzhe Kong; Zishen Zhang; Ziting Zhang; Rui Jiao; Jianzhu Ma; Wenbing Huang; Kai Liu; Yang Liu
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The design of target-specific molecules such as small molecules, peptides, and antibodies is vital for biological research and drug discovery. Existing generative methods are restricted to single-domain molecules, failing to address versatile therapeutic needs or utilize cross-domain transferability to enhance model performance. In this paper, we introduce **Uni**fied generative **Mo**deling
of 3D **Mo**lecules (UniMoMo), the first framework capable of designing binders of multiple molecular domains using a single model. In particular, UniMoMo unifies the representations of different molecules as graphs of blocks, where each block corresponds to either a standard amino acid or a molecular fragment. Based on these unified representations, UniMoMo utilizes a geometric latent diffusion model for 3D molecular generation, featuring an iterative full-atom autoencoder to compress blocks into latent space points, followed by an E(3)-equivariant diffusion process. Extensive benchmarks across peptides, antibodies, and small molecules demonstrate the superiority of our unified framework over existing domain-specific models, highlighting the benefits of multi-domain training.
Learning from Sample Stability for Deep Clustering
Authors: Zhixin Li; Yuheng Jia; Hui LIU; Junhui Hou
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Deep clustering, an unsupervised technique independent of labels, necessitates tailored supervision for model training. Prior methods explore supervision like similarity and pseudo labels, yet overlook individual sample training analysis. Our study correlates sample stability during unsupervised training with clustering accuracy and network memorization on a per-sample basis. Unstable representations across epochs often lead to mispredictions, indicating difficulty in memorization and atypicality. Leveraging these findings, we introduce supervision signals for the first time based on sample stability at the representation level. Our proposed strategy serves as a versatile tool to enhance various deep clustering techniques. Experiments across benchmark datasets showcase that incorporating sample stability into training can improve the performance of deep clustering. The code is available at https://github.com/LZX-001/LFSS.
Almost Optimal Fully Dynamic $k$-Center Clustering with Recourse
Authors: Sayan Bhattacharya; Martin Costa; Ermiya Farokhnejad; Silvio Lattanzi; Nikos Parotsidis
Venue: ICML 2025 (ICML 2025 poster)

Abstract: In this paper, we consider the *metric $k$-center* problem in the fully dynamic setting, where we are given a metric space $(V,d)$ evolving via a sequence of point insertions and deletions and our task is to maintain a subset $S \subseteq V$ of at most $k$ points that minimizes the objective $\max_{x \in V} \min_{y \in S}d(x, y)$. We want to design our algorithm so that we minimize its *approximation ratio*, *recourse* (the number of changes it makes to the solution $S$) and *update time* (the time it takes to handle an update). We give a simple algorithm for dynamic $k$-center that maintains a $O(1)$-approximate solution with $O(1)$ amortized recourse and $\tilde O(k)$ amortized update time, *obtaining near-optimal approximation, recourse and update time simultaneously*. We obtain our result by combining a variant of the dynamic $k$-center algorithm of Bateni et al. [SODA'23] with the dynamic sparsifier of Bhattacharya et al. [NeurIPS'23].
ReQFlow: Rectified Quaternion Flow for Efficient and High-Quality Protein Backbone Generation
Authors: Angxiao Yue; Zichong Wang; Hongteng Xu
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Protein backbone generation plays a central role in de novo protein design and is significant for many biological and medical applications.
Although diffusion and flow-based generative models provide potential solutions to this challenging task, they often generate proteins with undesired designability and suffer computational inefficiency.
In this study, we propose a novel rectified quaternion flow (ReQFlow) matching method for fast and high-quality protein backbone generation. 
In particular, our method generates a local translation and a 3D rotation from random noise for each residue in a protein chain, which represents each 3D rotation as a unit quaternion and constructs its flow by spherical linear interpolation (SLERP) in an exponential format.
We train the model by quaternion flow (QFlow) matching with guaranteed numerical stability and rectify the QFlow model to accelerate its inference and improve the designability of generated protein backbones, leading to the proposed ReQFlow model. 
Experiments show that ReQFlow achieves on-par performance in protein backbone generation while requiring much fewer sampling steps and significantly less inference time (e.g., being 37$\times$ faster than RFDiffusion and 63$\times$ faster than Genie2 when generating a backbone of length 300), demonstrating its effectiveness and efficiency.
MoH: Multi-Head Attention as Mixture-of-Head Attention
Authors: Peng Jin; Bo Zhu; Li Yuan; Shuicheng YAN
Venue: ICML 2025 (ICML 2025 poster)

Abstract: In this work, we upgrade the multi-head attention mechanism, the core of the Transformer model, to reduce computational costs while maintaining or surpassing the previous accuracy level. We show that multi-head attention can be expressed in the summation form. Drawing on the insight that not all attention heads hold equal significance, we propose Mixture-of-Head attention (MoH), a new architecture that treats attention heads as experts in the Mixture-of-Experts (MoE) mechanism. MoH has two significant advantages: First, MoH enables each token to select the appropriate attention heads, enhancing inference efficiency without compromising accuracy or increasing the number of parameters. Second, MoH replaces the standard summation in multi-head attention with a weighted summation, introducing flexibility to the attention mechanism and unlocking extra performance potential. Extensive experiments on ViT, DiT, and LLMs demonstrate that MoH outperforms multi-head attention by using only 50%$\sim$90% of the attention heads. Moreover, we demonstrate that pre-trained multi-head attention models, such as LLaMA3-8B, can be further continue-tuned into our MoH models. Notably, MoH-LLaMA3-8B achieves an average accuracy of 64.0% across 14 benchmarks, outperforming LLaMA3-8B by 2.4% by utilizing only 75% of the attention heads. We believe the proposed MoH is a promising alternative to multi-head attention and provides a strong foundation for developing advanced and efficient attention-based models.
EvoControl: Multi-Frequency Bi-Level Control for High-Frequency Continuous Control
Authors: Samuel Holt; Todor Davchev; Dhruva Tirumala; Ben Moran; Atil Iscen; Antoine Laurens; Yixin Lin; Erik Frey; Markus Wulfmeier; Francesco Romano; Nicolas Heess
Venue: ICML 2025 (ICML 2025 poster)

Abstract: High-frequency control in continuous action and state spaces is essential for practical applications in the physical world. Directly applying end-to-end reinforcement learning to high-frequency control tasks struggles with assigning credit to actions across long temporal horizons, compounded by the difficulty of efficient exploration. The alternative, learning low-frequency policies that guide higher-frequency controllers (e.g., proportional-derivative (PD) controllers), can result in a limited total expressiveness of the combined control system, hindering overall performance. We introduce *EvoControl*, a novel bi-level policy learning framework for learning both a slow high-level policy (using PPO) and a fast low-level policy (using Evolution Strategies) for solving continuous control tasks. Learning with Evolution Strategies for the lower-policy allows robust learning for long horizons that crucially arise when operating at higher frequencies. This enables *EvoControl* to learn to control interactions at a high frequency, benefitting from more efficient exploration and credit assignment than direct high-frequency torque control without the need to hand-tune PD parameters. We empirically demonstrate that *EvoControl* can achieve a higher evaluation reward for continuous-control tasks compared to existing approaches, specifically excelling in tasks where high-frequency control is needed, such as those requiring safety-critical fast reactions.
Concentration Distribution Learning from Label Distributions
Authors: Jiawei Tang; Yuheng Jia
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Label distribution learning (LDL) is an effective method to predict the relative label description degree (a.k.a. label distribution) of a sample. However, the label distribution is not a complete representation of an instance because it overlooks the absolute intensity of each label. Specifically, it's impossible to obtain the total description degree of hidden labels that not in the label space, which leads to the loss of information and confusion in instances. To solve the above problem, we come up with a new concept named background concentration to serve as the absolute description degree term of the label distribution and introduce it into the LDL process, forming the improved paradigm of concentration distribution learning. Moreover, we propose a novel model by probabilistic methods and neural networks to learn label distributions and background concentrations from existing LDL datasets. Extensive experiments prove that the proposed approach is able to extract background concentrations from label distributions while producing more accurate prediction results than the state-of-the-art LDL methods. The code is available in https://github.com/seutjw/CDL-LD.
BSO: Binary Spiking Online Optimization Algorithm
Authors: Yu Liang; Yu Yang; Wenjie Wei; Ammar Belatreche; Shuai Wang; Malu Zhang; Yang Yang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Binary Spiking Neural Networks (BSNNs) offer promising efficiency advantages for resource-constrained computing. However, their training algorithms often require substantial memory overhead due to latent weights storage and temporal processing requirements. To address this issue, we propose Binary Spiking Online (BSO) optimization algorithm, a novel online training algorithm that significantly reduces training memory. BSO directly updates weights through flip signals under the online training framework. These signals are triggered when the product of gradient momentum and weights exceeds a threshold, eliminating the need for latent weights during training. To enhance performance, we propose T-BSO, a temporal-aware variant that leverages the inherent temporal dynamics of BSNNs by capturing gradient information across time steps for adaptive threshold adjustment. Theoretical analysis establishes convergence guarantees for both BSO and T-BSO, with formal regret bounds characterizing their convergence rates. Extensive experiments demonstrate that both BSO and T-BSO achieve superior optimization performance compared to existing training methods for BSNNs. The codes are available at \url{https://github.com/hamingsi/BSO}.
Enabling Optimal Decisions in Rehearsal Learning under CARE Condition
Authors: Wen-Bo Du; Hao-Yi Lei; Lue Tao; Tian-Zuo Wang; Zhi-Hua Zhou
Venue: ICML 2025 (ICML 2025 poster)

Abstract: In the field of machine learning (ML), an essential type of decision-related problem is known as AUF (Avoiding Undesired Future): if an ML model predicts an undesired outcome, how can decisions be made to prevent it? Recently, a novel framework called *rehearsal learning* has been proposed to address the AUF problem. Despite its utility in modeling uncertainty for decision-making, it remains unclear *under what conditions* and *how* optimal actions that maximize the *AUF probability* can be identified. In this paper, we propose *CARE* (CAnonical REctangle), a condition under which the maximum AUF probability can be achieved. Under the CARE condition, we present a projection-Newton algorithm to select actions and prove that the algorithm achieves superlinear convergence to the optimal one. Besides, we provide a generalization method for adopting the algorithm to AUF scenarios beyond the CARE condition. Finally, we demonstrate that a closed-form solution exists when the outcome is a singleton variable, substantially reducing the time complexity of decision-making. Experiments validate the effectiveness and efficiency of our method.
Learning Changes in Graphon Attachment Network Models
Authors: Xinyuan Fan; Bufan Li; Chenlei Leng; Weichi Wu
Venue: ICML 2025 (ICML 2025 poster)

Abstract: This paper introduces Graphon Attachment Network Models (GAN-M), a novel framework for modeling evolving networks with rich structural dependencies, grounded in graphon theory. GAN-M provides a flexible and interpretable foundation for studying network formation by leveraging graphon functions to define attachment probabilities, thereby combining the strengths of graphons with a temporal perspective. A key contribution of this work is a methodology for learning structural changes in these networks over time. Our approach uses graph counts—frequencies of substructures such as triangles and stars—to capture shifts in network topology. We propose a new statistic designed to learn changes in the resulting piecewise polynomial signals and develop an efficient method for change detection, supported by theoretical guarantees. Numerical experiments demonstrate the effectiveness of our approach across various network settings, highlighting its potential for dynamic network analysis.
Transformer-Based Spatial-Temporal Counterfactual Outcomes Estimation
Authors: He Li; Haoang Chi; Mingyu Liu; Wanrong Huang; Liyang Xu; Wenjing Yang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The real world naturally has dimensions of time and space. Therefore, estimating the counterfactual outcomes with spatial-temporal attributes is a crucial problem. However, previous methods are based on classical statistical models, which still have limitations in performance and generalization. This paper proposes a novel framework for estimating counterfactual outcomes with spatial-temporal attributes using the Transformer, exhibiting stronger estimation ability. Under mild assumptions, the proposed estimator within this framework is consistent and asymptotically normal. To validate the effectiveness of our approach, we conduct simulation experiments and real data experiments. Simulation experiments show that our estimator has a stronger estimation capability than baseline methods. Real data experiments provide a valuable conclusion to the causal effect of conflicts on forest loss in Colombia. The source code is available at this [URL](https://github.com/lihe-maxsize/DeppSTCI_Release_Version-master).
Optimal Algorithm for Max-Min Fair Bandit
Authors: Zilong Wang; Zhiyao Zhang; Shuai Li
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Multi-player multi-armed bandit (MP-MAB) has been widely studied owing to its diverse applications across numerous domains. We consider an MP-MAB problem where $N$ players compete for $K$ arms in $T$ rounds. The reward distributions are heterogeneous where each player has a different expected reward for the same arm. When multiple players select the same arm, they collide and obtain zero rewards. In this paper, our target is to find the max-min fairness matching that maximizes the reward of the player who receives the lowest reward. This paper improves the existing max-min regret upper bound of $O(\exp(1/\Delta) + K^3 \log T\log \log T)$. More specifically, our decentralized fair elimination algorithm (DFE) deals with heterogeneity and collision carefully and attains a regret upper bound of $O((N^2+K)\log T / \Delta)$, where $\Delta$ is the minimum reward gap between max-min value and sub-optimal arms.
In addition, this paper also provides an $\Omega(\max\\{ N^2, K \\} \log T / \Delta)$ regret lower bound for this problem, which indicates that our algorithm is optimal with respect to key parameters $T, N, K$, and $\Delta$. Additional numerical experiments also show the efficiency and improvement of our algorithms.
MUDDFormer: Breaking Residual Bottlenecks in Transformers via Multiway Dynamic Dense Connections
Authors: Da Xiao; Qingye Meng; Shengping Li; Xingyuan Yuan
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We propose MUltiway Dynamic Dense (MUDD) connections, a simple yet effective method to address the limitations of residual connections and enhance cross-layer information flow in Transformers. Unlike existing dense connection approaches with static and shared connection weights, MUDD generates connection weights dynamically depending on hidden states at each sequence position and for each decoupled input stream (the query, key, value or residual) of a Transformer block. MUDD connections can be seamlessly integrated into any Transformer architecture to create MUDDFormer. Extensive experiments show that MUDDFormer significantly outperforms Transformers across various model architectures and scales in language modeling, achieving performance of Transformers trained with ~1.8x--2.4x compute. Notably, MUDDPythia-2.8B matches Pythia-6.9B in pretraining ppl and downstream tasks and even rivals Pythia-12B in five-shot settings, while adding only 0.23% parameters and 0.4% computation. Code in JAX and PyTorch and pre-trained models are available at https://github.com/Caiyun-AI/MUDDFormer.