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General Machine Learning · Everything Else

Maria Despoina Siampou, Jialiang Li, John Krumm, Cyrus Shahabi, Hua Lu

Encoding geospatial objects is fundamental for geospatial artificial intelligence (GeoAI) applications, which leverage machine learning (ML) models to analyze spatial information. Common approaches transform each object into known formats, like image and text, for compatibility with ML models. However, this process often discards crucial spatial information, such as the object's position relative to the entire space, reducing downstream task effectiveness. Alternative encoding methods that preserve some spatial properties are often devised for specific data objects (e.g., point encoders), making them unsuitable for tasks that involve different data types (i.e., points, polylines, and polygons). To this end, we propose Poly2Vec, a polymorphic Fourier-based encoding approach that unifies the representation of geospatial objects, while preserving the essential spatial properties. Poly2Vec incorporates a learned fusion module that adaptively integrates the magnitude and phase of the Fourier transform for different tasks and geometries.We evaluate Poly2Vec on five diverse tasks, organized into two categories. The first empirically demonstrates that Poly2Vec consistently outperforms object-specific baselines in preserving three key spatial relationships: topology, direction, and distance. The second shows that integrating Poly2Vec into a state-of-the-art GeoAI workflow improves the performance in two popular tasks: population prediction and land use inference.

Theory · Everything Else

Jessica Dai, Nika Haghtalab, Eric Zhao

A canonical desideratum for prediction problems is that performance guarantees should hold not just on average over the population, but also for meaningful subpopulations within the overall population. But what constitutes a meaningful subpopulation? In this work, we take the perspective that relevant subpopulations should be defined with respect to the clusters that naturally emerge from the distribution of individuals for which predictions are being made. In this view, a population refers to a mixture model whose components constitute the relevant subpopulations. We suggest two formalisms for capturing per-subgroup guarantees: first, by attributing each individual to the component from which they were most likely drawn, given their features; and second, by attributing each individual to all components in proportion to their relative likelihood of having been drawn from each component. Using online calibration as a case study, we study a multi-objective algorithm that provides guarantees for each of these formalisms by handling all plausible underlying subpopulation structures simultaneously, and achieve an $O(T^{1/2})$ rate even when the subpopulations are not well-separated. In comparison, the more natural cluster-then-predict approach that first recovers the structure of the subpopulations and then makes predictions suffers from a $O(T^{2/3})$ rate and requires the subpopulations to be separable. Along the way, we prove that providing per-subgroup calibration guarantees for underlying clusters can be easier than learning the clusters: separation between median subgroup features is required for the latter but not the former.

Optimization · Everything Else

Shiyu Wang, Mariam Avagyan, Yihan Shen, Arnaud Lamy, Tingran Wang, Szabolcs Marka, Zsuzsanna Marka, John Wright

Learned denoisers play a fundamental role in various signal generation (e.g., diffusion models) and reconstruction (e.g., compressed sensing) architectures, whose success derives from their ability to leverage low-dimensional structure in data. Existing denoising methods, however, either rely on local approximations that require a linear scan of the entire dataset or treat denoising as generic function approximation problems, sacrificing efficiency and interpretability. We consider the problem of efficiently denoising a new noisy data point sampled from an unknown manifold $\mathcal M \in \mathbb{R}^D$, using only noisy samples. This work proposes a framework for test-time efficient manifold denoising, by framing the concept of "learning-to-denoise" as *"learning-to-optimize"*. We have two technical innovations: (i) *online learning* methods which learn to optimize over the manifold of clean signals using only noisy data, effectively "growing" an optimizer one sample at a time. (ii) *mixed-order* methods which guarantee that the learned optimizers achieve global optimality, ensuring both efficiency and near-optimal denoising performance. We corroborate these claims with theoretical analyses of both the complexity and denoising performance of mixed-order traversal. Our experiments on scientific manifolds demonstrate significantly improved complexity-performance tradeoffs compared to nearest neighbor search, which underpins existing provable denoising approaches based on exhaustive search.

Applications · Everything Else

YUSONG WANG, Shiyin Tan, Jialun Shen, Yicheng Xu, Haobo Song, Qi Xu, Prayag Tiwari, Mingkun Xu

Graph Contrastive Learning (GCL) improves Graph Neural Network (GNN)-based protein representation learning by enhancing its generalization and robustness. Existing GCL approaches for protein representation learning rely on 2D topology, where graph augmentation is solely based on topological features, ignoring the intrinsic biological properties of proteins. Besides, 3D structure-based protein graph augmentation remains unexplored, despite proteins inherently exhibiting 3D structures. To bridge this gap, we propose novel biology-aware graph augmentation strategies from the perspective of invariance and integrate them into the protein GCL framework. Specifically, we introduce Functional Community Invariance (FCI)-based graph augmentation, which employs spectral constraints to preserve topology-driven community structures while incorporating residue-level chemical similarity as edge weights to guide edge sampling and maintain functional communities. Furthermore, we propose 3D Protein Structure Invariance (3-PSI)-based graph augmentation, leveraging dihedral angle perturbations and secondary structure rotations to retain critical 3D structural information of proteins while diversifying graph views.Extensive experiments on four different protein-related tasks demonstrate the superiority of our proposed GCL protein representation learning framework.

Applications · Everything Else

Yunli Wang, ZhenZhang, Zhiqiang Wang, Zixuan Yang, Yu Li, Jian Yang, Shiyang Wen, Peng Jiang, Kun Gai

Cascade Ranking is a prevalent architecture in large-scale top-k selection systems like recommendation and advertising platforms. Traditional training methods focus on single-stage optimization, neglecting interactions between stages. Recent advances have introduced interaction-aware training paradigms, but still struggle to 1) align training objectives with the goal of the entire cascade ranking (i.e., end-to-end recall of ground-truth items) and 2) learn effective collaboration patterns for different stages. To address these challenges, we propose LCRON, which introduces a novel surrogate loss function derived from the lower bound probability that ground truth items are selected by cascade ranking, ensuring alignment with the overall objective of the system. According to the properties of the derived bound, we further design an auxiliary loss for each stage to drive the reduction of this bound, leading to a more robust and effective top-k selection. LCRON enables end-to-end training of the entire cascade ranking system as a unified network. Experimental results demonstrate that LCRON achieves significant improvement over existing methods on public benchmarks and industrial applications, addressing key limitations in cascade ranking training and significantly enhancing system performance.

General Machine Learning · Everything Else

Batiste Le Bars, Pierre Humbert

We study the question of volume optimality in split conformal regression, a topic still poorly understood in comparison to coverage control. Using the fact that the calibration step can be seen as an empirical volume minimization problem, we first derive a finite-sample upper-bound on the excess volume loss of the interval returned by the classical split method. This important quantity measures the difference in length between the interval obtained with the split method and the shortest oracle prediction interval. Then, we introduce *EffOrt*, a methodology that modifies the learning step so that the base prediction function is selected in order to minimize the length of the returned intervals. In particular, our theoretical analysis of the excess volume loss of the prediction sets produced by *EffOrt* reveals the links between the learning and calibration steps, and notably the impact of the choice of the function class of the base predictor. We also introduce *Ad-EffOrt*, an extension of the previous method, which produces intervals whose size adapts to the value of the covariate. Finally, we evaluate the empirical performance and the robustness of our methodologies.

General Machine Learning · Everything Else

Zihan Zhou, Yang Zhou, Zijie Zhang, Lingjuan Lyu, Da Yan, Ruoming Jin, Dejing Dou

Machine unlearning (MU) aims to remove the influence of specific data points from trained models, enhancing compliance with privacy regulations. However, the vulnerability of basic MU models to malicious unlearning requests in adversarial learning environments has been largely overlooked. Existing adversarial MU attacks suffer from three key limitations: inflexibility due to pre-defined attack targets, inefficiency in handling multiple attack requests, and instability caused by non-convex loss functions. To address these challenges, we propose a Flexible, Efficient, and Stable Attack (DDPA). First, leveraging Carathéodory's theorem, we introduce a convex polyhedral approximation to identify points in the loss landscape where convexity approximately holds, ensuring stable attack performance. Second, inspired by simplex theory and John's theorem, we develop a regular simplex detection technique that maximizes coverage over the parameter space, improving attack flexibility and efficiency. We theoretically derive the proportion of the effective parameter space occupied by the constructed simplex. We evaluate the attack success rate of our DDPA method on real datasets against state-of-the-art machine unlearning attack methods. Our source code is available at https://github.com/zzz0134/DDPA.

Theory · Everything Else

Ziyad Benomar, Lorenzo Croissant, Vianney Perchet, Spyros Angelopoulos

One-max search is a classic problem in online decision-making, in which a trader acts on a sequence of revealed prices and accepts one of them irrevocably to maximise its profit. The problem has been studied both in probabilistic and in worst-case settings, notably through competitive analysis, and more recently in learning-augmented settings in which the trader has access to a prediction on the sequence. However, existing approaches either lack smoothness, or do not achieve optimal worst-case guarantees: they do not attain the best possible trade-off between the consistency and the robustness of the algorithm. We close this gap by presenting the first algorithm that simultaneously achieves both of these important objectives. Furthermore, we show how to leverage the obtained smoothness to provide an analysis of one-max search in stochastic learning-augmented settings which capture randomness in both the observed prices and the prediction.

Probabilistic Methods · Everything Else

Tennessee Hickling, Dennis Prangle

Normalizing flows are a flexible class of probability distributions, expressed as transformations of a simple base distribution. A limitation of standard normalizing flows is representing distributions with heavy tails, which arise in applications to both density estimation and variational inference. A popular current solution to this problem is to use a heavy tailed base distribution. We argue this can lead to poor performance due to the difficulty of optimising neural networks, such as normalizing flows, under heavy tailed input. We propose an alternative, "tail transform flow'' (TTF), which uses a Gaussian base distribution and a final transformation layer which can produce heavy tails. Experimental results show this approach outperforms current methods, especially when the target distribution has large dimension or tail weight.

Reinforcement Learning · Everything Else

Vivek Farias, Joren Gijsbrechts, Aryan Khojandi, Tianyi Peng, Andrew Zheng

Simulating a single trajectory of a dynamical system under some state-dependent policy is a core bottleneck in policy optimization (PO) algorithms. The many inherently serial policy evaluations that must be performed in a single simulation constitute the bulk of this bottleneck. In applying PO to supply chain optimization (SCO) problems, simulating a single sample path corresponding to one month of a supply chain can take several hours. We present an iterative algorithm to accelerate policy simulation, dubbed Picard Iteration. This scheme carefully assigns policy evaluation tasks to independent processes. Within an iteration, any given process evaluates the policy only on its assigned tasks while assuming a certain ‘cached’ evaluation for other tasks; the cache is updated at the end of the iteration. Implemented on GPUs, this scheme admits batched evaluation of the policy across a single trajectory. We prove that the structure afforded by many SCO problems allows convergence in a small number of iterations independent of the horizon. We demonstrate practical speedups of 400x on large-scale SCO problems even with a single GPU, and also demonstrate practical efficacy in other RL environments.

General Machine Learning · Everything Else

Xinyi Lu, Hao Zhang, Chenglin Li, Weijia Lu, ZHIFEI YANG, Wenrui Dai, xiaodong Zhang, Xiaofeng Ma, Can Zhang, Junni Zou 等

The significant communication overhead and client data heterogeneity have posed an important challenge to current federated learning (FL) paradigm. Existing compression-based and optimization-based FL algorithms typically focus on addressing either the model compression challenge or the data heterogeneity issue individually, rather than tackling both of them. In this paper, we observe that by symbolizing the client model updates to be uploaded (i.e., normalizing the magnitude for each model parameter at local clients), the model heterogeneity, essentially stemmed from data heterogeneity, can be mitigated, and thereby helping improve the overall generalization performance of the globally aggregated model at the server. Inspired with this observation, and further motivated by the success of Lion optimizer in achieving the optimal performance on most tasks in the centralized learning, we propose a new FL algorithm, called FedSMU, which simultaneously reduces the communication overhead and alleviates the data heterogeneity issue. Specifically, FedSMU splits the standard Lion optimizer into the local updates and global execution, where only the symbol of client model updates commutes between the client and server. We theoretically prove the convergence of FedSMU for the general non-convex settings. Through extensive experimental evaluations on several benchmark datasets, we demonstrate that our FedSMU algorithm not only reduces the communication overhead, but also achieves a better generalization performance than the other compression-based and optimization-based baselines.

Deep Learning · Everything Else

Mingzhao Yang, Shangchao Su, Bin Li, Xiangyang Xue

In recent years, One-shot Federated Learning (OSFL) methods based on Diffusion Models (DMs) have garnered increasing attention due to their remarkable performance. However, most of these methods require the deployment of foundation models on client devices, which significantly raises the computational requirements and reduces their adaptability to heterogeneous client models. In this paper, we propose FedLMG, a heterogeneous one-shot Federated learning method with Local Model-Guided diffusion models. In our method, clients do not need access to any foundation models but only train and upload their local models, which is consistent with traditional FL methods. On the clients, we employ classification loss and batch normalization loss to capture the broad category features and detailed contextual features of the client distributions. On the server, based on the uploaded client models, we utilize backpropagation to guide the server’s DM in generating synthetic datasets that comply with the client distributions, which are then used to train the aggregated model. By using the local models as a medium to transfer client knowledge, our method significantly reduces the computational requirements on client devices and effectively adapts to scenarios with heterogeneous clients. Extensive quantitation and visualization experiments on three large-scale real-world datasets, along with theoretical analysis, demonstrate that the synthetic datasets generated by FedLMG exhibit comparable quality and diversity to the client datasets, which leads to an aggregated model that outperforms all compared methods and even the performance ceiling, further elucidating the significant potential of utilizing DMs in FL.

Probabilistic Methods · Everything Else

Yifan Zhang, Zijian Wei, Haojie Ren, Changliang Zou

Online multiple hypothesis testing has attracted a lot of attention in many applications, e.g., anomaly status detection and stock market price monitoring. The state-of-the-art generalized $\alpha$-investing (GAI) algorithms can control online false discovery rate (FDR) on p-values only under specific dependence structures, a situation that rarely occurs in practice. The e-LOND algorithm (Xu & Ramdas, 2024) utilizes e-values to achieve online FDR control under arbitrary dependence but suffers from a significant loss in power as testing levels are derived from pre-specified descent sequences. To address these limitations, we propose a novel framework on valid e-values named e-GAI. The proposed e-GAI can ensure provable online FDR control under more general dependency conditions while improving the power by dynamically allocating the testing levels. These testing levels are updated not only by relying on both the number of previous rejections and the prior costs, but also, differing from the GAI framework, by assigning less $\alpha$-wealth for each rejection from a risk aversion perspective. Within the e-GAI framework, we introduce two new online FDR procedures, e-LORD and e-SAFFRON, and provide strategies for the long-term performance to address the issue of $\alpha$-death, a common phenomenon within the GAI framework. Furthermore, we demonstrate that e-GAI can be generalized to conditionally super-uniform p-values. Both simulated and real data experiments demonstrate the advantages of both e-LORD and e-SAFFRON in FDR control and power.

General Machine Learning · Everything Else

Jun-Qi Guo, Meng-Zhang Qian, Wei Gao, Zhi-Hua Zhou

Diversity has been one of the most crucial factors on the design of adversarial ensemble methods. This work focuses on the fundamental problems: How to define the diversity for the adversarial ensemble, and how to correlate with algorithmic performance. We first show that it is an NP-Hard problem to precisely calculate the diversity of two networks in adversarial ensemble learning, which makes it different from prior diversity analysis. We present the first diversity decomposition under the first-order approximation for the adversarial ensemble learning. Specifically, the adversarial ensemble loss can be decomposed into average of individual adversarial losses, gradient diversity, prediction diversity and cross diversity. Hence, it is not sufficient to merely consider the gradient diversity on the characterization of diversity as in previous adversarial ensemble methods. We present diversity decomposition for classification with cross-entropy loss similarly. Based on the theoretical analysis, we develop new ensemble method via orthogonal adversarial predictions to simultaneously improve gradient diversity and cross diversity. We finally conduct experiments to validate the effectiveness of our method.

General Machine Learning · Everything Else

Ngoc Bui, Menglin Yang, Runjin Chen, Leonardo Neves, Mingxuan Ju, ZHITAO YING, Neil Shah, Tong Zhao

Backward compatible representation learning enables updated models to integrate seamlessly with existing ones, avoiding to reprocess stored data. Despite recent advances, existing compatibility approaches in Euclidean space neglect the uncertainty in the old embedding models and force the new model to replicate outdated representations regardless of their quality, and thereby hindering the learning process. In this paper, we switch perspectives to hyperbolic geometry, where we treat time as a natural axis for capturing a model’s confidence and evolution. By lifting embeddings into hyperbolic space and constraining updated embeddings to lie within the entailment cone of the old ones, we maintain generational consistency across models while accounting for uncertainties in the representations. To further enhance compatibility, we introduce a robust contrastive alignment loss that dynamically adjusts alignment weights based on the uncertainty of the old embeddings. Experiments validate the superiority of the proposed method in achieving compatibility, paving the way for more resilient and adaptable machine learning systems.

General Machine Learning · Everything Else

Fengqiang Wan, Yang Yang

Incremental learning (IL) aims to sequentially learn new tasks while mitigating catastrophic forgetting. Among various IL strategies, parameter-isolation methods stand out by using mask techniques to allocate distinct parameters to each task, explicitly addressing forgetting. However, existing approaches often disregard parameter dependencies, resulting in an over-reliance on newly allocated parameters. To address this issue, we propose Probabilistic Group Mask selection (PGM), a group-wise approach that captures parameter dependencies by exploring candidate masks within each group. Specifically, PGM partitions parameters into groups with multiple candidate masks, assigning probabilities to these masks and leveraging Gumbel-Softmax for differentiable sampling, enabling efficient optimization of the discrete mask selection process. Our theoretical analysis demonstrates that incorporating parameter dependencies enhances sub-network selection. Experiments conducted on standard benchmarks confirm its superior effectiveness compared to existing IL approaches. The source code is available at: \url{https://github.com/njustkmg/ICML25-PGM}.

General Machine Learning · Everything Else

Zequn Yang, Hongfa Wang, Di Hu

Interactions between modalities—redundancy, uniqueness, and synergy—collectively determine the composition of multimodal information. Understanding these interactions is crucial for analyzing information dynamics in multimodal systems, yet their accurate sample-level quantification presents significant theoretical and computational challenges. To address this, we introduce the Lightweight Sample-wise Multimodal Interaction (LSMI) estimator, rigorously grounded in pointwise information theory. We first develop a redundancy estimation framework, employing an appropriate pointwise information measure to quantify this most decomposable and measurable interaction.Building upon this, we propose a general interaction estimation method that employs efficient entropy estimation, specifically tailored for sample-wise estimation in continuous distributions. Extensive experiments on synthetic and real-world datasets validate LSMI's precision and efficiency. Crucially, our sample-wise approach reveals fine-grained sample- and category-level dynamics within multimodal data, enabling practical applications such as redundancy-informed sample partitioning, targeted knowledge distillation, and interaction-aware model ensembling. The code is available at https://github.com/GeWu-Lab/LSMI_Estimator.

Probabilistic Methods · Everything Else

Victor Dheur, Matteo Fontana, Yorick Estievenart, Naomi Desobry, Souhaib Ben Taieb

Conformal prediction provides a powerful framework for constructing distribution-free prediction regions with finite-sample coverage guarantees. While extensively studied in univariate settings, its extension to multi-output problems presents additional challenges, including complex output dependencies and high computational costs, and remains relatively underexplored. In this work, we present a unified comparative study of nine conformal methods with different multivariate base models for constructing multivariate prediction regions within the same framework. This study highlights their key properties while also exploring the connections between them. Additionally, we introduce two novel classes of conformity scores for multi-output regression that generalize their univariate counterparts. These scores ensure asymptotic conditional coverage while maintaining exact finite-sample marginal coverage. One class is compatible with any generative model, offering broad applicability, while the other is computationally efficient, leveraging the properties of invertible generative models. Finally, we conduct a comprehensive empirical evaluation across 13 tabular datasets, comparing all the multi-output conformal methods explored in this work. To ensure a fair and consistent comparison, all methods are implemented within a unified code base.

Applications · Everything Else

Aleksandr Kolomeitsev, ANH-HUY PHAN

Topology optimization plays a crucial role in designing efficient and manufacturable structures. Traditional methods often yield free-form voids that, although providing design flexibility, introduce significant manufacturing challenges and require extensive post-processing. Conversely, feature-mapping topology optimization reduces post-processing efforts by constructing topologies using predefined geometric features. Nevertheless, existing approaches are significantly constrained by the limited set of geometric features available, the variety of parameters that each type of geometric feature can possess, and the necessity of employing differentiable signed distance functions. In this paper, we present a novel method that combines Neural Heaviside Signed Distance Functions (Heaviside SDFs) with structured latent shape representations to generate manufacturable voids directly within the optimization framework. Our architecture incorporates encoder and decoder networks to effectively approximate the Heaviside function and facilitate optimization within a unified latent space, thus addressing the feature diversity limitations of current feature-mapping techniques. Experimental results validate the effectiveness of our approach in balancing structural compliance, offering a new pathway to CAD-integrated design with minimal human intervention.

Applications · Everything Else

Xuetong Li, Danyang Huang, Hansheng Wang

We study in this work the problem of multi-class logistic regression with one major class and multiple rare classes, which is motivated by a real application in TikTok live stream data. The model is inspired by the two-class logistic regression model of Wang (2020) but with surprising theoretical findings, which in turn motivate new estimation methods with excellent statistical and computational efficiency. Specifically, since rigorous theoretical analysis suggests that the resulting maximum likelihood estimators of different rare classes should be asymptotically independent, we consider to solve multiple pairwise two-class logistic regression problems instead of optimizing the joint log-likelihood function with computational challenge in multi-class problem, which are computationally much easier and can be conducted in a fully parallel way. To further reduce the computation cost, a subsample-based pairwise likelihood estimator is developed by down-sampling the major class. We show rigorously that the resulting estimators could be as asymptotically efficient as the global maximum likelihood estimator under appropriate regularity conditions. Extensive simulation studies are presented to support our theoretical findings and a TikTok live stream dataset is analyzed for illustration purpose.