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General Machine Learning · Representation Learning

Jesimon Barreto, Carlos Caetano, Andre Araujo, William Schwartz

Foundation models have advanced computer vision by enabling strong performance across diverse tasks through large-scale pretraining and supervised fine-tuning. However, they may underperform in domains with distribution shifts and scarce labels, where supervised fine-tuning may be infeasible. While continued self-supervised learning for model adaptation is common for generative language models, this strategy has not proven effective for vision-centric encoder models. To address this challenge, we introduce a novel formulation of self-supervised fine-tuning for vision foundation models, where the model is adapted to a new domain without requiring annotations, leveraging only short multi-view object-centric videos. Our method is referred to as VESSA: **V**ideo-based obj**E**ct-centric **S**elf-**S**upervised **A**daptation for visual foundation models. VESSA's training technique is based on a self-distillation paradigm, where it is critical to carefully tune prediction heads and deploy parameter-efficient adaptation techniques – otherwise, the model may quickly forget its pretrained knowledge and reach a degraded state. VESSA benefits significantly from multi-view object observations sourced from different frames in an object-centric video, efficiently learning robustness to varied capture conditions, without the need of annotations. Through comprehensive experiments with 3 vision foundation models on 2 datasets, VESSA demonstrates consistent improvements in downstream classification tasks, compared to the base models and previous adaptation methods. Code is publicly available at https://github.com/jesimonbarreto/VESSA.

General Machine Learning · Causality

Xinyan Su, Zhiheng Zhang, Jiyan Qiu, Zhaojuan Yue, Jun Li

Influence Maximization (IM) seeks a seed set to maximize information dissemination in a network. Elegant IM algorithms could naturally extend to cases where each node is equipped with a specific weight, reflecting individual gains to measure its importance. In prevailing literature, these gains are typically assumed to remain constant throughout diffusion and are solvable through explicit formulas based on node characteristics and network topology. However, this assumption is not always feasible due to two key challenges: 1) \textit{Unobservability}: The individual gains of each node are primarily evaluated by the difference between the outputs in the activated and non-activated states. In practice, we can only observe one of these states, with the other remaining unobservable post-propagation. 2) \textit{Environmental sensitivity}: Beyond nodes’ inherent properties, individual gains are also sensitive to the activation status of surrounding nodes, which change dynamically during propagation even when the network topology is fixed. To address these uncertainties, we introduce a Causal Influence Maximization (CauIM) framework, leveraging causal inference techniques to model dynamic individual gains. We propose two algorithms, G-CauIM and A-CauIM, where the latter incorporates a novel acceleration technique. Theoretically, we establish the generalized lower bound of influence spread and provide robustness analysis. Empirically, experiments on synthetic and real-world datasets validate the effectiveness and reliability of our approach.

General Machine Learning · Everything Else

Seewon Choi, Alaia Solko-Breslin, Rajeev Alur, Eric Wong

Many computational tasks benefit from being formulated as the composition of neural networks followed by a discrete symbolic program. The goal of neurosymbolic learning is to train the neural networks using end-to-end input-output labels of the composite. We introduce CTSketch, a novel, scalable neurosymbolic learning algorithm. CTSketch uses two techniques to improve the scalability of neurosymbolic inference: decompose the symbolic program into sub-programs and summarize each sub-program with a sketched tensor. This strategy allows us to approximate the output distribution of the program with simple tensor operations over the input distributions and the sketches. We provide theoretical insight into the maximum approximation error. Furthermore, we evaluate CTSketch on benchmarks from the neurosymbolic learning literature, including some designed for evaluating scalability. Our results show that CTSketch pushes neurosymbolic learning to new scales that were previously unattainable, with neural predictors obtaining high accuracy on tasks with one thousand inputs, despite supervision only on the final output.

Optimization · Everything Else

Laetitia Chapel, Romain Tavenard, Samuel Vaiter

Optimal Transport (OT) has attracted significant interest in the machine learning community, not only for its ability to define meaningful distances between probability distributions -- such as the Wasserstein distance -- but also for its formulation of OT plans. Its computational complexity remains a bottleneck, though, and slicing techniques have been developed to scale OT to large datasets. Recently, a novel slicing scheme, dubbed min-SWGG, lifts a single one-dimensional plan back to the original multidimensional space, finally selecting the slice that yields the lowest Wasserstein distance as an approximation of the full OT plan. Despite its computational and theoretical advantages, min-SWGG inherits typical limitations of slicing methods: (i) the number of required slices grows exponentially with the data dimension, and (ii) it is constrained to linear projections. Here, we reformulate min-SWGG as a bilevel optimization problem and propose a differentiable approximation scheme to efficiently identify the optimal slice, even in high-dimensional settings. We furthermore define its generalized extension for accommodating data living on manifolds. Finally, we demonstrate the practical value of our approach in various applications, including gradient flows on manifolds and high-dimensional spaces, as well as a novel sliced OT-based conditional flow matching for image generation -- where fast computation of transport plans is essential.

Deep Learning · Robustness

Mouïn Ben Ammar, David Brellmann, Arturo Mendoza, Antoine Manzanera, Gianni Franchi

**Out-of-distribution (OOD) detection** is essential for ensuring the reliability and safety of machine learning systems. In recent years, it has received increasing attention, particularly through post-hoc detection and training-based methods. In this paper, we focus on **post-hoc OOD detection**, which enables identifying OOD samples without altering the model's training procedure or objective. Our primary goal is to investigate the relationship between **model capacity** and its OOD detection performance. Specifically, we aim to answer the following question: *Does the Double Descent phenomenon manifest in post-hoc OOD detection?* This question is crucial, as it can reveal whether overparameterization, which is already known to benefit generalization, can also enhance OOD detection. Despite the growing interest in these topics by the classic supervised machine learning community, this intersection remains unexplored for OOD detection. We empirically demonstrate that the Double Descent effect does indeed appear in post-hoc OOD detection. Furthermore, we provide theoretical insights to explain why this phenomenon emerges in such setting. Finally, we show that the overparameterized regime does not yield superior results consistently, and we propose a method to identify the optimal regime for OOD detection based on our observations.

Deep Learning · Algorithms

Felix Dangel, Tim Siebert, Marius Zeinhofer, Andrea Walther

Computing partial differential equation (PDE) operators via nested backpropagation is expensive, yet popular, and severely restricts their utility for scientific machine learning. Recent advances, like the forward Laplacian and randomizing Taylor mode automatic differentiation (AD), propose forward schemes to address this. We introduce an optimization technique for Taylor mode that 'collapses' derivatives by rewriting the computational graph, and demonstrate how to apply it to general linear PDE operators, and randomized Taylor mode. The modifications simply require propagating a sum up the computational graph, which could---or should---be done by a machine learning compiler, without exposing complexity to users. We implement our collapsing procedure and evaluate it on popular PDE operators, confirming it accelerates Taylor mode and outperforms nested backpropagation.

General Machine Learning · Transfer, Multitask and Meta-learning

Jingyao Li, Zhanshan Li, Shuai Lü

Unsupervised domain adaptive hashing has emerged as a promising approach for efficient and memory-friendly cross-domain retrieval. It leverages the model learned on labeled source domains to generate compact binary codes for unlabeled target domain samples, ensuring that semantically similar samples are mapped to nearby points in the Hamming space. Existing methods typically apply domain adaptation techniques to the feature space or the Hamming space, especially pseudo-labeling and feature alignment. However, the inherent noise of pseudo-labels and the insufficient exploration of complementary knowledge across spaces hinder the ability of the adapted model. To address these challenges, we propose a Vision-language model assisted Pseudo-labeling and Dual Space adaptation (VPDS) method. Motivated by the strong zero-shot generalization capabilities of pre-trained vision-language models (VLMs), VPDS leverages VLMs to calibrate pseudo-labels, thereby mitigating pseudo-label bias. Furthermore, to simultaneously utilize the semantic richness of high-dimensional feature space and preserve discriminative efficiency of low-dimensional Hamming space, we introduce a dual space adaptation approach that performs independent alignment within each space. Extensive experiments on three benchmark datasets demonstrate that VPDS consistently outperforms existing methods in both cross-domain and single-domain retrieval tasks, highlighting its effectiveness and superiority.

General Machine Learning · Representation Learning

Ya-Wei Eileen Lin, Ronald Coifman, Gal Mishne, Ronen Talmon

High-dimensional data often exhibit hierarchical structures in both modes: samples and features. Yet, most existing approaches for hierarchical representation learning consider only one mode at a time. In this work, we propose an unsupervised method for jointly learning hierarchical representations of samples and features via Tree-Wasserstein Distance (TWD). Our method alternates between the two data modes. It first constructs a tree for one mode, then computes a TWD for the other mode based on that tree, and finally uses the resulting TWD to build the second mode’s tree. By repeatedly alternating through these steps, the method gradually refines both trees and the corresponding TWDs, capturing meaningful hierarchical representations of the data. We provide a theoretical analysis showing that our method converges. We show that our method can be integrated into hyperbolic graph convolutional networks as a pre-processing technique, improving performance in link prediction and node classification tasks. In addition, our method outperforms baselines in sparse approximation and unsupervised Wasserstein distance learning tasks on word-document and single-cell RNA-sequencing datasets.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Manolis Zampetakis, Felix Zhou

We introduce a novel framework for differentially private (DP) statistical estimation via data truncation, addressing a key challenge in DP estimation when the data support is unbounded. Traditional approaches rely on problem-specific sensitivity analysis, limiting their applicability. By leveraging techniques from truncated statistics, we develop computationally efficient DP estimators for exponential family distributions, including Gaussian mean and covariance estimation, achieving near-optimal sample complexity. Previous works on exponential families only consider bounded or one-dimensional families. Our approach mitigates sensitivity through truncation while carefully correcting for the introduced bias using maximum likelihood estimation and DP stochastic gradient descent. Along the way, we establish improved uniform convergence guarantees for the log-likelihood function of exponential families, which may be of independent interest. Our results provide a general blueprint for DP algorithm design via truncated statistics.

General Machine Learning · Everything Else

Reza Ramezanpour, Victor Manuel Tenorio Gomez, Antonio G. Marques, Ashutosh Sabharwal, Santiago Segarra

Graphons, as limit objects of dense graph sequences, play a central role in the statistical analysis of network data. However, existing graphon estimation methods often struggle with scalability to large networks and resolution-independent approximation, due to their reliance on estimating latent variables or costly metrics such as the Gromov-Wasserstein distance. In this work, we propose a novel, scalable graphon estimator that directly recovers the graphon via moment matching, leveraging implicit neural representations (INRs). Our approach avoids latent variable modeling by training an INR--mapping coordinates to graphon values--to match empirical subgraph counts (i.e., moments) from observed graphs. This direct estimation mechanism yields a polynomial-time solution and crucially sidesteps the combinatorial complexity of Gromov-Wasserstein optimization. Building on foundational results, we establish a theoretical guarantee: when the observed subgraph motifs sufficiently represent those of the true graphon (a condition met with sufficiently large or numerous graph samples), the estimated graphon achieves a provable upper bound in cut distance from the ground truth. Additionally, we introduce MomentMixup, a data augmentation technique that performs mixup in the moment space to enhance graphon-based learning. Our graphon estimation method achieves strong empirical performance--demonstrating high accuracy on small graphs and superior computational efficiency on large graphs--outperforming state-of-the-art scalable estimators in 75\% of benchmark settings and matching them in the remaining cases. Furthermore, MomentMixup demonstrated improved graph classification accuracy on the majority of our benchmarks.

Applications · Physics

Minju Jo, Woojin Cho, Uvini Balasuriya Mudiyanselage, Seungjun Lee, Noseong Park, Kookjin Lee

Scientific machine learning often involves representing complex solution fields that exhibit high-frequency features such as sharp transitions, fine-scale oscillations, and localized structures. While implicit neural representations (INRs) have shown promise for continuous function modeling, capturing such high-frequency behavior remains a challenge—especially when modeling multiple solution fields with a shared network. Prior work addressing spectral bias in INRs has primarily focused on single-instance settings, limiting scalability and generalization. In this work, we propose Global Fourier Modulation (GFM), a novel modulation technique that injects high-frequency information at each layer of the INR through Fourier-based reparameterization. This enables compact and accurate representation of multiple solution fields using low-dimensional latent vectors. Building upon GFM, we introduce PDEfuncta, a meta-learning framework designed to learn multi-modal solution fields and support generalization to new tasks. Through empirical studies on diverse scientific problems, we demonstrate that our method not only improves representational quality but also shows potential for forward and inverse inference tasks without the need for retraining.

Social Aspects · Trustworthy Machine Learning

Kodai Kawamura, Yuta Goto, Rintaro Yanagi, Hirokatsu Kataoka, Go Irie

Pre-trained Vision-Language Models (VLMs) exhibit strong generalization capabilities, enabling them to recognize a wide range of objects across diverse domains without additional training. However, they often retain irrelevant information beyond the requirements of specific target downstream tasks, raising concerns about computational efficiency and potential information leakage. This has motivated growing interest in approximate unlearning, which aims to selectively remove unnecessary knowledge while preserving overall model performance. Existing approaches to approximate unlearning have primarily focused on {\em class unlearning}, where a VLM is retrained to fail to recognize specified object classes while maintaining accuracy for others. However, merely forgetting object classes is often insufficient in practical applications. For instance, an autonomous driving system should accurately recognize {\em real} cars, while avoiding misrecognition of {\em illustrated} cars depicted in roadside advertisements as {\em real} cars, which could be hazardous. In this paper, we introduce {\em Approximate Domain Unlearning (ADU)}, a novel problem setting that requires reducing recognition accuracy for images from specified domains (e.g., {\em illustration}) while preserving accuracy for other domains (e.g., {\em real}). ADU presents new technical challenges: due to the strong domain generalization capability of pre-trained VLMs, domain distributions are highly entangled in the feature space, making naive approaches based on penalizing target domains ineffective. To tackle this limitation, we propose a novel approach that explicitly disentangles domain distributions and adaptively captures instance-specific domain information. Extensive experiments on four multi-domain benchmark datasets demonstrate that our approach significantly outperforms strong baselines built upon state-of-the-art VLM tuning techniques, paving the way for practical and fine-grained unlearning in VLMs. Code : https://kodaikawamura.github.io/Domain_Unlearning/.

General Machine Learning · Representation Learning

Shengju Yu, Pei Zhang, Siwei Wang, Suyuan Liu, Xinhang Wan, Zhibin Dong, Tiejun Li, Xinwang Liu

Although receiving notable improvements, current multi-view clustering (MVC) techniques generally rely on feature library mechanisms to propagate accumulated knowledge from historical views to newly-arrived data, which overlooks the information pertaining to basis embedding within each view. Moreover, the mapping paradigm inevitably alters the values of learned landmarks and built affinities due to the uninterruption nature, accordingly disarraying the hierarchical cluster structures. To mitigate these two issues, we in the paper provide a named BSTM algorithm. Concretely, we firstly synchronize with the distinct dimensions by introducing a group of specialized projectors, and then establish unified anchors for all views collected so far to capture intrinsic patterns. Afterwards, departing from per-view architectures, we devise a shared bipartite graph construction via indicators to quantify similarity, which not only avoids redundant data-recalculations but alleviates the representation distortion caused by fusion. Crucially, there two components are optimized within an integrated framework, and collectively facilitate knowledge transfer upon encountering incoming views. Subsequently, to flexibly do transformation on anchors and meanwhile maintain numerical consistency, we develop a bit-swapping scheme operating exclusively on 0 and 1. It harmonizes anchors on current view and that on previous views through one-hot encoded row and column attributes, and the graph structures are correspondingly reordered to reach a matched configuration. Furthermore, a computationally efficient four-step updating strategy with linear complexity is designed to minimize the associated loss. Extensive experiments organized on publicly-available benchmark datasets with varying missing percentages confirm the superior effectiveness of our BSTM.

General Machine Learning · Transfer, Multitask and Meta-learning

Yifei He, Siqi Zeng, Yuzheng Hu, Rui Yang, Tong Zhang, Han Zhao

Model merging provides a scalable alternative to multi-task training by combining specialized finetuned models through parameter arithmetic, enabling efficient deployment without the need for joint training or access to all task data. While recent methods have shown promise, existing evaluations are limited in both model scale and task diversity, leaving open questions about their applicability to large, domain-specialized LLMs. To tackle the challenges, we introduce MergeBench, a comprehensive evaluation suite designed to assess model merging at scale. MergeBench builds on state-of-the-art open-source language models, including Llama and Gemma families at 2B to 9B scales, and covers five key domains: instruction following, mathematics, multilingual understanding, coding and safety. We standardize finetuning and evaluation protocols, and assess eight representative merging methods across multi-task performance, forgetting and runtime efficiency. Based on extensive experiments, we provide practical guidelines for algorithm selection and share insights showing that model merging tends to perform better on stronger base models, with techniques such as merging coefficient tuning and sparsification improving knowledge retention. However, several challenges remain, including the computational cost on large models, the gap for in-domain performance compared to multi-task models, and the underexplored role of model merging in standard LLM training pipelines. We hope MergeBench provides a foundation for future research to advance the understanding and practical application of model merging.

General Machine Learning · Everything Else

Efthymia Tsamoura, Kaifu Wang, Dan Roth

We study one of the most popular problems in **neurosymbolic learning** (NSL), that of learning neural classifiers given only the result of applying a symbolic component $\sigma$ to the gold labels of the elements of a vector $\mathbf x$. The gold labels of the elements in $\mathbf x$ are unknown to the learner. We make multiple contributions, theoretical and practical, to address a problem that has not been studied so far in this context, that of characterizing and mitigating *learning imbalances*, i.e., major differences in the errors that occur when classifying instances of different classes (aka **class-specific risks**). Our theoretical reveals a unique phenomenon: that $\sigma$ can greatly impact learning imbalances. This result sharply contrasts with previous research on supervised and weakly supervised learning, which only studies learning imbalances under data imbalances. On the practical side, we introduce a technique for estimating the marginal of the hidden gold labels using weakly supervised data. Then, we introduce algorithms that mitigate imbalances at training and testing time by treating the marginal of the hidden labels as a constraint. We demonstrate the effectiveness of our techniques using strong baselines from NSL and long-tailed learning, suggesting performance improvements of up to 14\%.

Applications · Chemistry and Drug Discovery

Ella Miray Rajaonson, Mahyar Rajabi Kochi, Luis Martin Mejia Mendoza, Mohamad Moosavi, Benjamin Sanchez-Lengeling

Developing improved predictive models for multi-molecular systems is crucial, as nearly every chemical product used results from a mixture of chemicals. While being a vital part of the industry pipeline, the chemical mixture space remains relatively unexplored by the Machine Learning (ML) community. In this paper, we introduce CheMixHub, a holistic benchmark for molecular mixtures spanning a corpus of 11 chemical mixtures property prediction tasks. With applications ranging from drug delivery formulations to battery electrolytes, CheMixHub currently totals approximately 500k data points gathered and curated from 7 publicly available datasets. We devise various data splitting techniques to assess context-specific generalization and model robustness, providing a foundation for the development of predictive models for chemical mixture properties. Furthermore, we map out the modelling space of deep learning models for chemical mixtures, establishing initial benchmarks for the community. This dataset has the potential to accelerate chemical mixture development, encompassing reformulation, optimization, and discovery. The dataset and code for the benchmarks can be found at: https://github.com/chemcognition-lab/chemixhub

Andrea Montanari, Pierfrancesco Urbani

Understanding the inductive bias and generalization properties of large overparametrized machine learning models requires to characterize the dynamics of the training algorithm. We study the learning dynamics of large two-layer neural networks via dynamical mean field theory, a well established technique of non-equilibrium statistical physics. We show that, for large network width $m$, and large number of samples per input dimension $n/d$, the training dynamics exhibits a separation of timescales which implies: $(i)$ The emergence of a slow time scale associated with the growth in Gaussian/Rademacher complexity of the network; $(ii)$ Inductive bias towards small complexity if the initialization has small enough complexity; $(iii)$ A dynamical decoupling between feature learning and overfitting regimes; $(iv)$ A non-monotone behavior of the test error, associated `feature unlearning' regime at large times.

General Machine Learning · Transfer, Multitask and Meta-learning

Haomiao Qiu, Miao Zhang, Ziyue Qiao, Liqiang Nie

Continual Learning (CL) aims to enable models to continuously acquire new knowledge from a sequence of tasks with avoiding the forgetting of learned information. However, existing CL methods only rely on the parameters of the most recent task for inference, which makes them susceptible to catastrophic forgetting. Inspired by the recent success of model merging techniques, we propose Perturb-and-Merge (P\&M), a novel continual learning framework that integrates model merging into the CL paradigm to mitigate forgetting. Specifically, after training on each task, P\&M constructs a new model by forming a convex combination of the previous model and the newly trained task-specific model. Through theoretical analysis, We minimize the total loss increase across all tasks and derive a closed-form solution for the merging coefficient under mild assumptions. To further improve the performance of the merged model, we observe that the degradation introduced during merging can be alleviated by a regularization term composed of the task vector and the Hessian matrix of the loss function. Interestingly, we show that this term can be efficiently approximated using second-order symmetric finite differences, and a stochastic perturbation strategy along the task vector direction is accordingly devised which incurs no additional forward or backward passes while providing an effective approximation of the regularization term. Finally, we combine P\&M with LoRA, a parameter-efficient fine-tuning method, to reduce memory overhead. Our proposed approach achieves state-of-the-art performance on several continual learning benchmark datasets. The code is available at \url{https://github.com/qhmiao/P-M-for-Continual-Learning}.

Applications · Physics

Hangwei Zhang, Chun Kang, Yan Wang, Difan Zou

Parameter-efficient fine-tuning (PEFT) powerful pre-trained models for complex downstream tasks has proven effective in vision and language processing, yet this paradigm remains unexplored in scientific machine learning, where the objective is to model complex physical systems. We conduct the first systematic study of PEFT for pre-trained Large Operator Models (LOMs) obtained by scaling variants of Fourier Neural Operator. We observe that the widely used Low-Rank Adaptation (LoRA) yields markedly poorer performance on LOMs than Adapter tuning. We further theoretically establish that stacked LoRA incurs a depth-amplified lower bound on approximation error within Fourier layers, whereas adapters retain universal approximation capacity and, by concentrating parameters on energy-dominant low-frequency modes, attain exponentially decaying error with bottleneck width in the Fourier domain. Motivated by the robust empirical gains of adapters and by our theoretical characterization of PDE solutions as spectrally sparse, we introduce Frequency-Adaptive Adapter (F-Adapter). F-Adapter allocates adapter capacity based on spectral complexity, assigning higher-dimension modules to low-frequency components and lower-dimension modules to high-frequency components. Our F-Adapters establish state-of-the-art results on multiple challenging 3D Navier–Stokes benchmarks, markedly enhancing both generalization and spectral fidelity over LoRA and other PEFT techniques commonly used in LLMs. To the best of our knowledge, this work is the first to explore PEFT for scientific machine-learning and establishes F-Adapter as an effective paradigm for this domain. The code will be made publicly available upon acceptance.

Zheyuan Liu, Suraj Maharjan, Fanyou Wu, Rahil Parikh, Belhassen Bayar, Srinivasan H. Sengamedu, Meng Jiang

The rapid development of Large Language Models (LLMs) has led to their widespread adoption across various domains, leveraging vast pre-training knowledge and impressive generalization capabilities. However, these models often inherit biased knowledge, resulting in unfair decisions in sensitive applications. It is challenging to remove this biased knowledge without compromising reasoning abilities due to the entangled nature of the learned knowledge within LLMs. To solve this problem, existing approaches have attempted to mitigate the bias using techniques such as fine-tuning with unbiased datasets, model merging, and gradient ascent. While these methods have experimentally proven effective, they can still be sub-optimum in fully disentangling biases from reasoning. To address this gap, we propose Selective Disentanglement Unlearning (SDU), a novel unlearning framework that selectively removes biased knowledge while preserving reasoning capabilities. SDU operates in three stages: identifying biased parameters using a shadow LLM, fine-tuning with unbiased data, and performing selective parameter updates based on weight saliency. Experimental results across multiple LLMs show that SDU improves fairness accuracy by 14.7% and enhances reasoning performance by 62.6% compared to existing baselines.