Enhancing Coarse-Grained Models through Machine Learning

被引：0
|
作者：
Karmakar, Tarak
Soares, Thereza A.
Merz Jr, Kenneth M.
机构：
来源：
JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2024年 / 64卷 / 08期
基金：
巴西圣保罗研究基金会;
关键词：
SIMULATION;
D O I：
10.1021/acs.jcim.4c00537
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
引用
收藏
页码：2931 / 2932
页数：2
相关论文
共 50 条
  • [1] Scientific Machine Learning for Coarse-Grained Constitutive Models
    Gonzalez, David
    Chinesta, Francisco
    Cueto, Elias
    [J]. 23RD INTERNATIONAL CONFERENCE ON MATERIAL FORMING, 2020, 47 : 693 - 695
  • [2] Machine-Learned Coarse-Grained Models
    Bejagam, Karteek K.
    Singh, Samrendra
    An, Yaxin
    Deshmukh, Sanket A.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 9 (16): : 4667 - 4672
  • [3] Machine learning coarse-grained model for water
    Chan, Henry
    Cherukara, Mathew
    Narayanan, Badri
    Loeffler, Troy
    Benmore, Chris
    Gray, Stephen
    Sankaranarayanan, Subramanian
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [4] Machine learning coarse-grained models of dissolutive wetting: a droplet on soluble surfaces
    Miao, Qing
    Yuan, Quanzi
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (10) : 7487 - 7495
  • [5] Machine learning coarse-grained potentials of protein thermodynamics
    Majewski, Maciej
    Perez, Adria
    Tholke, Philipp
    Doerr, Stefan
    Charron, Nicholas E.
    Giorgino, Toni
    Husic, Brooke E.
    Clementi, Cecilia
    Noe, Frank
    De Fabritiis, Gianni
    [J]. NATURE COMMUNICATIONS, 2023, 14 (01)
  • [6] Machine learning coarse-grained potentials of protein thermodynamics
    Maciej Majewski
    Adrià Pérez
    Philipp Thölke
    Stefan Doerr
    Nicholas E. Charron
    Toni Giorgino
    Brooke E. Husic
    Cecilia Clementi
    Frank Noé
    Gianni De Fabritiis
    [J]. Nature Communications, 14
  • [7] Machine learning approach for accurate backmapping of coarse-grained models to all-atom models
    An, Yaxin
    Deshmukh, Sanket A.
    [J]. CHEMICAL COMMUNICATIONS, 2020, 56 (65) : 9312 - 9315
  • [8] Machine Learning of Coarse-Grained Models for Organic Molecules and Polymers: Progress, Opportunities, and Challenges
    Ye, Huilin
    Xian, Weikang
    Li, Ying
    [J]. ACS OMEGA, 2021, 6 (03): : 1758 - 1772
  • [9] Coarse-grained models of water
    Darre, Leonardo
    Machado, Matias R.
    Pantano, Sergio
    [J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2012, 2 (06) : 921 - 930
  • [10] Location Detection for Navigation Using IMUs with a Map Through Coarse-Grained Machine Learning
    Gonzalez, J. Jose E.
    Luo, Chen
    Shrivastava, Anshumali
    Palem, Krishna
    Moon, Yongshik
    Noh, Soonhyun
    Park, Daedong
    Hong, Seongsoo
    [J]. PROCEEDINGS OF THE 2017 DESIGN, AUTOMATION & TEST IN EUROPE CONFERENCE & EXHIBITION (DATE), 2017, : 500 - 505
12345