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Advances in deep neural network (DNN) based molecular property prediction have recently led to the development of models of remarkable accuracy and generalization ability, with graph convolution neural networks (GCNNs) reporting…

Machine Learning · Computer Science 2019-10-09 Gabriele Scalia , Colin A. Grambow , Barbara Pernici , Yi-Pei Li , William H. Green

Decision-focused learning (DFL), which differentiates through the KKT conditions, has recently emerged as a powerful approach for predict-then-optimize problems. However, under probabilistic settings, DFL faces three major bottlenecks:…

Machine Learning · Computer Science 2025-06-25 Lingkai Kong , Wenhao Mu , Jiaming Cui , Yuchen Zhuang , B. Aditya Prakash , Bo Dai , Chao Zhang

We study the problem of selecting limited features to observe such that models trained on them can perform well simultaneously across multiple subpopulations. This problem has applications in settings where collecting each feature is…

Machine Learning · Computer Science 2025-10-27 Maitreyi Swaroop , Tamar Krishnamurti , Bryan Wilder

Unsupervised feature selection (FS) is essential for high-dimensional learning tasks where labels are not available. It helps reduce noise, improve generalization, and enhance interpretability. However, most existing unsupervised FS methods…

Machine Learning · Computer Science 2025-11-13 Shira Lifshitz , Ofir Lindenbaum , Gal Mishne , Ron Meir , Hadas Benisty

Decision-focused learning (DFL) is an increasingly popular paradigm for training predictive models whose outputs are used in decision-making tasks. Instead of merely optimizing for predictive accuracy, DFL trains models to directly minimize…

Machine Learning · Computer Science 2026-03-10 Aymeric Capitaine , Maxime Haddouche , Eric Moulines , Michael I. Jordan , Etienne Boursier , Alain Durmus

Forward regression is a crucial methodology for automatically identifying important predictors from a large pool of potential covariates. In contexts with moderate predictor correlation, forward selection techniques can achieve screening…

Methodology · Statistics 2024-08-23 Xuejun Jiang , Yue Ma , Haofeng Wang

This paper presents a novel framework for continual feature selection (CFS) in data preprocessing, particularly in the context of an open and dynamic environment where unknown classes may emerge. CFS encounters two primary challenges: the…

Machine Learning · Computer Science 2024-03-18 Xuemei Cao , Xin Yang , Shuyin Xia , Guoyin Wang , Tianrui Li

We discuss Bayesian model uncertainty analysis and forecasting in sequential dynamic modeling of multivariate time series. The perspective is that of a decision-maker with a specific forecasting objective that guides thinking about relevant…

Methodology · Statistics 2022-06-07 Isaac Lavine , Michael Lindon , Mike West

Fully Test-Time Adaptation (FTTA) addresses domain shifts without access to source data and training protocols of the pre-trained models. Traditional strategies that align source and target feature distributions are infeasible in FTTA due…

Machine Learning · Computer Science 2025-11-18 Ponhvoan Srey , Yaxin Shi , Hangwei Qian , Jing Li , Ivor W. Tsang

Feature selection methods have an important role on the readability of data and the reduction of complexity of learning algorithms. In recent years, a variety of efforts are investigated on feature selection problems based on unsupervised…

Machine Learning · Computer Science 2019-12-12 Mohsen Ghassemi Parsa , Hadi Zare , Mehdi Ghatee

Diffusion Models (DMs) iteratively denoise random samples to produce high-quality data. The iterative sampling process is derived from Stochastic Differential Equations (SDEs), allowing a speed-quality trade-off chosen at inference. Another…

Machine Learning · Computer Science 2024-09-27 Mattias Cross , Anton Ragni

With the rapid advancement in the performance of deep neural networks (DNNs), there has been significant interest in deploying and incorporating artificial intelligence (AI) systems into real-world scenarios. However, many DNNs lack the…

Machine Learning · Computer Science 2024-07-18 Mijoo Kim , Junseok Kwon

Dynamic factor models are often estimated by point-estimation methods, disregarding parameter uncertainty. We propose a method accounting for parameter uncertainty by means of posterior approximation, using variational inference. Our…

Methodology · Statistics 2022-10-14 Erik Spånberg

Diffusion models have become a leading paradigm for image super-resolution (SR), but existing methods struggle to guarantee both the high-frequency perceptual quality and the low-frequency structural fidelity of generated images. Although…

Computer Vision and Pattern Recognition · Computer Science 2026-04-14 Hexin Zhang , Dong Li , Jie Huang , Bingzhou Wang , Xueyang Fu , Zhengjun Zha

Conditional diffusion models have achieved remarkable success in various generative tasks recently, but their training typically relies on large-scale datasets that inevitably contain imprecise information in conditional inputs. Such…

Machine Learning · Computer Science 2025-10-13 Dong-Dong Wu , Jiacheng Cui , Wei Wang , Zhiqiang Shen , Masashi Sugiyama

Diffusion models are known for generating high-quality images, causing serious security concerns. To combat this, most efforts rely on deep neural networks (e.g., CNNs and Transformers), while largely overlooking the potential of…

Computer Vision and Pattern Recognition · Computer Science 2026-04-16 Mengxin Fu , Yuezun Li

Language models are prone to dataset biases, known as shortcuts and spurious correlations in data, which often result in performance drop on new data. We present a new debiasing framework called ``FairFlow'' that mitigates dataset biases by…

Machine Learning · Computer Science 2025-03-25 Jiali Cheng , Hadi Amiri

The detection of anomalous behaviours is an emerging need in many applications, particularly in contexts where security and reliability are critical aspects. While the definition of anomaly strictly depends on the domain framework, it is…

Machine Learning · Computer Science 2022-07-11 Elisa Marcelli , Tommaso Barbariol , Gian Antonio Susto

Data-driven sequential decision has found a wide range of applications in modern operations management, such as dynamic pricing, inventory control, and assortment optimization. Most existing research on data-driven sequential decision…

Machine Learning · Statistics 2020-09-01 Yining Wang , Xi Chen , Xiangyu Chang , Dongdong Ge

The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of migration barriers in atomistic Kinetic Monte Carlo…