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The training set of atomic configurations is key to the performance of any Machine Learning Force Field (MLFF) and, as such, the training set selection determines the applicability of the MLFF model for predictive molecular simulations.…

Chemical Physics · Physics 2021-03-24 Gregory Fonseca , Igor Poltavsky , Valentin Vassilev-Galindo , Alexandre Tkatchenko

Large neural networks achieve state-of-the-art performance on many tasks, yet their sheer size hinders deployment on resource-constrained devices. Among existing compression approaches, cross-layer parameter sharing remains relatively…

Machine Learning · Computer Science 2026-05-26 Cem Üyük , Mike Lasby , Mohamed Yassin , Utku Evci , Yani Ioannou

Efficient sampling from un-normalized target distributions is pivotal in scientific computing and machine learning. While neural samplers have demonstrated potential with a special emphasis on sampling efficiency, existing neural implicit…

Machine Learning · Computer Science 2024-11-05 Weijian Luo , Wei Deng

This paper introduces a novel graph-based filter method for automatic feature selection (abbreviated as GB-AFS) for multi-class classification tasks. The method determines the minimum combination of features required to sustain prediction…

Machine Learning · Computer Science 2023-09-06 David Levin , Gonen Singer

Geometric deep learning is increasingly important thanks to the popularity of 3D sensors. Inspired by the recent advances in NLP domain, the self-attention transformer is introduced to consume the point clouds. We develop Point Attention…

Computer Vision and Pattern Recognition · Computer Science 2019-04-09 Jiancheng Yang , Qiang Zhang , Bingbing Ni , Linguo Li , Jinxian Liu , Mengdie Zhou , Qi Tian

Industrial defect segmentation is critical for manufacturing quality control. Due to the scarcity of training defect samples, few-shot semantic segmentation (FSS) holds significant value in this field. However, existing studies mostly apply…

Computer Vision and Pattern Recognition · Computer Science 2025-02-12 Tongkun Liu , Bing Li , Xiao Jin , Yupeng Shi , Qiuying Li , Xiang Wei

arXiv:2206.10812v1 [stat.ME] proposes a useful algorithm, named generalized Diversity Subsampling (g-DS) algorithm, to select a subsample following some target probability distribution from a finite data set and demonstrates its…

Methodology · Statistics 2023-09-06 Boyang Shang

Many real-world optimization problems contain parameters that are unknown before deployment time, either due to stochasticity or to lack of information (e.g., demand or travel times in delivery problems). A common strategy in such cases is…

Semantic segmentation requires a holistic understanding of the physical world, as it assigns semantic labels to spatially continuous and structurally coherent objects rather than to isolated pixels. However, existing data-free knowledge…

Computer Vision and Pattern Recognition · Computer Science 2025-12-16 Hongxuan Sun , Tao Wu

Federated Learning (FL) is a collaborative machine learning paradigm for training models on local sensitive data with privacy protection. Pre-trained transformer-based models have emerged as useful foundation models (FMs) to be fine-tuned…

Machine Learning · Computer Science 2025-06-24 Yuning Yang , Han Yu , Chuan Sun , Tianrun Gao , Xiaohong Liu , Xiaodong Xu , Ping Zhang , Guangyu Wang

Vision foundation models have demonstrated exceptional generalization capabilities in segmentation tasks for both generic and specialized images. However, a performance gap persists between foundation models and task-specific, specialized…

Computer Vision and Pattern Recognition · Computer Science 2025-01-31 Chengxi Zeng , David Smithard , Alberto M Gambaruto , Tilo Burghardt

Few-shot segmentation is a challenging dense prediction task, which entails segmenting a novel query image given only a small annotated support set. The key problem is thus to design a method that aggregates detailed information from the…

Computer Vision and Pattern Recognition · Computer Science 2022-09-01 Joakim Johnander , Johan Edstedt , Michael Felsberg , Fahad Shahbaz Khan , Martin Danelljan

Reinforcement learning provides a framework for learning to control which actions to take towards completing a task through trial-and-error. In many applications observing interactions is costly, necessitating sample-efficient learning. In…

Machine Learning · Statistics 2020-11-04 Charles Gadd , Markus Heinonen , Harri Lähdesmäki , Samuel Kaski

In this study, we propose Shortcut Fine-Tuning (SFT), a new approach for addressing the challenge of fast sampling of pretrained Denoising Diffusion Probabilistic Models (DDPMs). SFT advocates for the fine-tuning of DDPM samplers through…

Machine Learning · Computer Science 2024-09-23 Ying Fan , Kangwook Lee

Tandem mass spectrometry (MS/MS) is a high-throughput technology used toidentify the proteins in a complex biological sample, such as a drop of blood. A collection of spectra is generated at the output of the process, each spectrum of which…

Quantitative Methods · Quantitative Biology 2019-09-06 John T. Halloran , David M. Rocke

Fragment-Based Drug Discovery (FBDD) is a popular approach in early drug development, but designing effective linkers to combine disconnected molecular fragments into chemically and pharmacologically viable candidates remains challenging.…

Machine Learning · Computer Science 2025-09-24 Xuefeng Liu , Songhao Jiang , Qinan Huang , Tinson Xu , Ian Foster , Mengdi Wang , Hening Lin , Rick Stevens

GTFLAT, as a game theory-based add-on, addresses an important research question: How can a federated learning algorithm achieve better performance and training efficiency by setting more effective adaptive weights for averaging in the model…

Machine Learning · Computer Science 2022-12-09 Hamidreza Mahini , Hamid Mousavi , Masoud Daneshtalab

Fuzzy rough feature selection (FRFS) is an effective means of addressing the curse of dimensionality in high-dimensional data. By removing redundant and irrelevant features, FRFS helps mitigate classifier overfitting, enhance generalization…

Machine Learning · Computer Science 2025-05-22 Suping Xu , Lin Shang , Keyu Liu , Hengrong Ju , Xibei Yang , Witold Pedrycz

Supervised machine learning describes the practice of fitting a parameterized model to labeled input-output data. Supervised machine learning methods have demonstrated promise in learning efficient surrogate models that can (partially)…

Machine Learning · Statistics 2026-03-24 Atticus Rex , Elizabeth Qian , David Peterson

There is a growing number of tasks that work directly on point clouds. As the size of the point cloud grows, so do the computational demands of these tasks. A possible solution is to sample the point cloud first. Classic sampling…

Computer Vision and Pattern Recognition · Computer Science 2020-04-07 Itai Lang , Asaf Manor , Shai Avidan