Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules
Author:
Affiliation:
1. Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg
Funder
Fonds National de la Recherche Luxembourg
H2020 European Research Council
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0038516
Reference83 articles.
1. Reaction-rate theory: fifty years after Kramers
2. Conformational Transitions of Nongrafted Polymers near an Absorbing Substrate
3. Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling
4. Suppression of Electrochemically Driven Phase Transitions in Nanostructured MoS2 Pseudocapacitors Probed Using Operando X-ray Diffraction
5. Broadband transparent optical phase change materials for high-performance nonvolatile photonics
Cited by 30 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Synergistic Integration of Physical Embedding and Machine Learning Enabling Precise and Reliable Force Field;Journal of Chemical Theory and Computation;2024-09-12
2. Modelling chemical processes in explicit solvents with machine learning potentials;Nature Communications;2024-07-20
3. Machine learning assisted molecular modeling from biochemistry to petroleum engineering: A review;Geoenergy Science and Engineering;2024-05
4. Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine;The Journal of Physical Chemistry Letters;2024-04-16
5. No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials;Journal of Chemical Theory and Computation;2024-04-09
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3