Overcoming the Chemical Complexity Bottleneck in on-the-Fly Machine Learned Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Overcoming the Chemical Complexity Bottleneck in on-the-Fly Machine Learned Molecular Dynamics Simulations

Published:2024-07-08 Issue:14 Volume:20 Page:5788-5795
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Timmerman Lucas R.¹,Kumar Shashikant²,Suryanarayana Phanish²³,Medford Andrew J.¹^ORCID

Affiliation:

1. School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

2. School of Civil & Environmental Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

3. School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00474

Reference79 articles.

1. Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

2. Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

3. On-the-fly machine learning force field generation: Application to melting points

4. Atomic cluster expansion for accurate and transferable interatomic potentials

5. Batatia, I.; Benner, P.; Chiang, Y.; Elena, A. M.; Kovács, D. P.; Riebesell, J.; Advincula, X. R.; Asta, M.; Baldwin, W. J.; Bernstein, N. A foundation model for atomistic materials chemistry. arXiv e-prints 2023, arXiv:2401.00096.

同舟云学术

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