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Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body…

Chemical Physics · Physics 2025-12-01 Weilong Chen , Franz Görlich , Paul Fuchs , Julija Zavadlav

Compressed sensing (CS) demonstrates that sparse signals can be estimated from under-determined linear systems. Distributed CS (DCS) further reduces the number of measurements by considering joint sparsity within signal ensembles. DCS with…

Information Theory · Computer Science 2017-03-24 Junan Zhu , Dror Baron , Florent Krzakala

Algorithms for Magnetic Resonance (MR) image reconstruction from undersampled measurements exploit prior information to compensate for missing k-space data. Deep learning (DL) provides a powerful framework for extracting such information…

Computer Vision and Pattern Recognition · Computer Science 2018-12-20 Kerem C. Tezcan , Christian F. Baumgartner , Roger Luechinger , Klaas P. Pruessmann , Ender Konukoglu

Understanding the long-time dynamics of complex physical processes depends on our ability to recognize patterns. To simplify the description of these processes, we often introduce a set of reaction coordinates, customarily referred to as…

Chemical Physics · Physics 2024-12-31 Tuğçe Gökdemir , Jakub Rydzewski

Deep Metric Learning (DML) serves to learn an embedding function to project semantically similar data into nearby embedding space and plays a vital role in many applications, such as image retrieval and face recognition. However, the…

Computer Vision and Pattern Recognition · Computer Science 2022-08-02 Lizhao Liu , Shangxin Huang , Zhuangwei Zhuang , Ran Yang , Mingkui Tan , Yaowei Wang

Many approaches in the field of machine learning and data analysis rely on the assumption that the observed data lies on lower-dimensional manifolds. This assumption has been verified empirically for many real data sets. To make use of this…

Machine Learning · Computer Science 2022-09-27 Erik Thordsen , Erich Schubert

We explore the application of computer vision and machine learning (ML) techniques to predict material properties (e.g. compressive strength) based on SEM images. We show that it's possible to train ML models to predict materials…

Image classification technology and performance based on Deep Learning have already achieved high standards. Nevertheless, many efforts have conducted to improve the stability of classification via ensembling. However, the existing ensemble…

Computer Vision and Pattern Recognition · Computer Science 2021-04-12 YeongHyeon Park , JoonSung Lee , Wonseok Park

Multi-view clustering (MVC) has emerged as a powerful technique for extracting valuable insights from data characterized by multiple perspectives or modalities. Despite significant advancements, existing MVC methods struggle with…

Artificial Intelligence · Computer Science 2024-12-24 Lijian Li

We present a consensus-based framework that unifies phase space exploration with posterior-residual-based adaptive sampling for surrogate construction in high-dimensional energy landscapes. Unlike standard approximation tasks where sampling…

Computational Physics · Physics 2025-06-03 Liyao Lyu , Huan Lei

Modeling of high-dimensional data is very important to categorize different classes. We develop a new mixture model called Multinomial cluster-weighted model (MCWM). We derive the identifiability of a general class of MCWM. We estimate the…

Methodology · Statistics 2022-08-25 Kehinde Olobatuyi , Oludare Ariyo

In this work, we present Enhanced Representation-Based Sampling (ERBS), a novel enhanced sampling method designed to generate structurally diverse training datasets for machine-learned interatomic potentials. ERBS automatically identifies…

Chemical Physics · Physics 2026-01-23 Moritz René Schäfer , Johannes Kästner

Microstructural heterogeneity affects the macro-scale behavior of materials. Conversely, load distribution at the macro-scale changes the microstructural response. These up-scaling and down-scaling relations are often modeled using…

Materials Science · Physics 2023-06-13 Ashwini Gupta , Anindya Bhaduri , Lori Graham-Brady

Stack autoencoder (SAE), as a representative deep network, has unique and excellent performance in feature learning, and has received extensive attention from researchers. However, existing deep SAEs focus on original samples without…

Machine Learning · Computer Science 2022-10-28 Chuanyan Zhou , Jie Ma , Fan Li , Yongming Li , Pin Wang , Xiaoheng Zhang

Model merging has recently emerged as a lightweight alternative to ensembling, combining multiple fine-tuned models into a single set of parameters with no additional training overhead. Yet, existing merging methods fall short of matching…

Data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…

Computational Physics · Physics 2020-08-26 Sebastian Kaltenbach , Phaedon-Stelios Koutsourelakis

The vast combination of material properties seen in nature are achieved by the complexity of the material microstructure. Advanced characterization and physics based simulation techniques have led to generation of extremely large…

Machine Learning · Computer Science 2023-01-12 Veera Sundararaghavan , Megna N. Shah , Jeff P. Simmons

Model-based deep reinforcement learning has achieved success in various domains that require high sample efficiencies, such as Go and robotics. However, there are some remaining issues, such as planning efficient explorations to learn more…

Machine Learning · Computer Science 2021-07-06 Yao Yao , Li Xiao , Zhicheng An , Wanpeng Zhang , Dijun Luo

We propose a multi-task learning framework to learn a joint Machine Reading Comprehension (MRC) model that can be applied to a wide range of MRC tasks in different domains. Inspired by recent ideas of data selection in machine translation,…

Computation and Language · Computer Science 2019-04-02 Yichong Xu , Xiaodong Liu , Yelong Shen , Jingjing Liu , Jianfeng Gao

Purpose: In multi-spectral imaging (MSI), several fast spin echo volumes with discrete Larmor frequency offsets are acquired in an interleaved fashion with multiple concatenations. Here, a variable resolution (VR) method to nearly halve…

Medical Physics · Physics 2023-06-06 Nikolai J. Mickevicius , Azadeh Sharafi , Andrew S. Nencka , Kevin M. Koch
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