QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization-Reference-Cited by-同舟云学术

QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization

Published:2022-09-08 Issue:18 Volume:62 Page:4427-4434
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Sumita Masato¹²^ORCID,Terayama Kei¹³^ORCID,Tamura Ryo¹²⁴⁵^ORCID,Tsuda Koji¹⁴⁵^ORCID

Affiliation:

1. RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan

2. International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044, Japan

3. Graduate School of Medical Life Science, Yokohama City University, Tsurumi-ku, Yokohama 230-0045, Japan

4. Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa 277-8561, Japan

5. Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba 305-0047, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Japan Agency for Medical Research and Development

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00812

Reference56 articles.

1. Black-Box Optimization for Automated Discovery

2. Data-Driven Strategies for Accelerated Materials Design

3. Snoek, J.; Larochelle, H.; Adams, R. P. Practical Bayesian Optimization of Machine Learning Algorithms. Advances in Neural Information Processing Systems, 2012.

4. Mastering the game of Go with deep neural networks and tree search

5. Fast machine-learning online optimization of ultra-cold-atom experiments

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