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A new approach for efficiently exploring the configuration space and computing the free energy of large atomic and molecular systems is proposed, motivated by an analogy with reinforcement learning. There are two major components in this…

Chemical Physics · Physics 2018-04-18 Linfeng Zhang , Han Wang , Weinan E

Structured Latent Attribute Models (SLAMs) are a family of discrete latent variable models widely used in education, psychology, and epidemiology to model multivariate categorical data. A SLAM assumes that multiple discrete latent…

Methodology · Statistics 2021-07-12 Yuqi Gu , Gongjun Xu

Deep learning is usually data starved, and the unsupervised domain adaptation (UDA) is developed to introduce the knowledge in the labeled source domain to the unlabeled target domain. Recently, deep self-training presents a powerful means…

Computer Vision and Pattern Recognition · Computer Science 2022-08-30 Lingsheng Kong , Bo Hu , Xiongchang Liu , Jun Lu , Jane You , Xiaofeng Liu

A central question in computational vision is whether human-like visual representations are better explained by discriminative or generative learning. Existing comparisons, however, often confound the learning objective with architecture,…

Computer Vision and Pattern Recognition · Computer Science 2026-05-25 Jorge Chang Ortega , Bastien Le Lan , Thomas Serre , Victor Boutin

In pseudo-labeling (PL), which is a type of semi-supervised learning, pseudo-labels are assigned based on the confidence scores provided by the classifier; therefore, accurate confidence is important for successful PL. In this study, we…

Computer Vision and Pattern Recognition · Computer Science 2024-04-16 Masahito Toba , Seiichi Uchida , Hideaki Hayashi

Unsupervised domain adaptation (UDA) aims to transfer the knowledge on a labeled source domain distribution to perform well on an unlabeled target domain. Recently, the deep self-training involves an iterative process of predicting on the…

Computer Vision and Pattern Recognition · Computer Science 2021-01-05 Xiaofeng Liu , Bo Hu , Xiongchang Liu , Jun Lu , Jane You , Lingsheng Kong

As a prominent challenge in addressing real-world issues within a dynamic environment, label shift, which refers to the learning setting where the source (training) and target (testing) label distributions do not match, has recently…

Machine Learning · Computer Science 2024-11-06 Ruidong Fan , Xiao Ouyang , Hong Tao , Yuhua Qian , Chenping Hou

Large language models (LLMs) trained via KL-regularized reinforcement learning demonstrate strong instruction following, self-correction, and reasoning abilities. Yet their theoretical underpinnings remain limited. We exploit the…

Machine Learning · Computer Science 2025-12-23 Zhiquan Tan , Yinrong Hong

Deep neural networks (DNNs) are easily fooled by adversarial perturbations that are imperceptible to humans. Adversarial training, a process where adversarial examples are added to the training set, is the current state-of-the-art defense…

Machine Learning · Computer Science 2024-01-23 Siddharth Mansingh , Michal Kucer , Garrett Kenyon , Juston Moore , Michael Teti

We introduce a transfer learning framework for regression that leverages heterogeneous source domains to improve predictive performance in a data-scarce target domain. Our approach learns a conditional generative model separately for each…

Machine Learning · Statistics 2026-02-03 Yikun Zhang , Steven Wilkins-Reeves , Wesley Lee , Aude Hofleitner

Modeling distributions of covariates, or density estimation, is a core challenge in unsupervised learning. However, the majority of work only considers the joint distribution, which has limited utility in practical situations. A more…

Machine Learning · Computer Science 2021-10-28 Ryan R. Strauss , Junier B. Oliva

Density estimation is a central primitive in probabilistic modeling, yet continuous, discrete, and mixed-variable domains are often treated by separate objectives, limiting the ability to exploit a common statistical structure across data…

Artificial Intelligence · Computer Science 2026-05-12 Zhijun Zeng , Yixuan Jiang , Pipi Hu , Zuoqiang Shi

The demand for reliable AI systems has intensified the need for interpretable deep neural networks. Concept bottleneck models (CBMs) have gained attention as an effective approach by leveraging human-understandable concepts to enhance…

Computer Vision and Pattern Recognition · Computer Science 2024-09-24 Sangwon Kim , Dasom Ahn , Byoung Chul Ko , In-su Jang , Kwang-Ju Kim

Deep learning approaches such as convolutional neural nets have consistently outperformed previous methods on challenging tasks such as dense, semantic segmentation. However, the various proposed networks perform differently, with behaviour…

Computer Vision and Pattern Recognition · Computer Science 2017-11-07 Konstantinos Kamnitsas , Wenjia Bai , Enzo Ferrante , Steven McDonagh , Matthew Sinclair , Nick Pawlowski , Martin Rajchl , Matthew Lee , Bernhard Kainz , Daniel Rueckert , Ben Glocker

Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…

Machine Learning · Computer Science 2024-12-02 Johannes Zenn , Dominik Gond , Fabian Jirasek , Robert Bamler

Entity Matching (EM), which aims to identify whether two entity records from two relational tables refer to the same real-world entity, is one of the fundamental problems in data management. Traditional EM assumes that two tables are…

Databases · Computer Science 2022-07-19 Pengfei Wang , Xiaocan Zeng , Lu Chen , Fan Ye , Yuren Mao , Junhao Zhu , Yunjun Gao

Many real-world classification tasks require predicting multiple labels per instance, necessitating the optimization of complex evaluation metrics such as the $F$-measure and Jaccard index. While the Empirical Utility Maximization (EUM)…

Machine Learning · Computer Science 2026-05-28 Mehryar Mohri , Yutao Zhong

Protein dynamics play a crucial role in protein biological functions and properties, and their traditional study typically relies on time-consuming molecular dynamics (MD) simulations conducted in silico. Recent advances in generative…

Biomolecules · Quantitative Biology 2025-06-02 Jiarui Lu , Xiaoyin Chen , Stephen Zhewen Lu , Aurélie Lozano , Vijil Chenthamarakshan , Payel Das , Jian Tang

We present a structured inference approach in deep neural networks for multiple attribute prediction. In attribute prediction, a common approach is to learn independent classifiers on top of a good feature representation. However, such…

Computer Vision and Pattern Recognition · Computer Science 2017-08-08 Kota Yamaguchi , Takayuki Okatani , Takayuki Umeda , Kazuhiko Murasaki , Kyoko Sudo

The diversity of deep learning applications, datasets, and neural network architectures necessitates a careful selection of the architecture and data that match best to a target application. As an attempt to mitigate this dilemma, this…

Machine Learning · Computer Science 2021-10-22 Amin Banitalebi-Dehkordi , Xinyu Kang , Yong Zhang