Exploring Optimal Reaction Conditions Guided by Graph Neural Networks and Bayesian Optimization-Reference-Cited by-同舟云学术

Exploring Optimal Reaction Conditions Guided by Graph Neural Networks and Bayesian Optimization

Published:2022-12-02 Issue:49 Volume:7 Page:44939-44950
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

Kwon Youngchun¹²^ORCID,Lee Dongseon²,Kim Jin Woo²,Choi Youn-Suk²^ORCID,Kim Sun¹

Affiliation:

1. Department of Computer Science and Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, South Korea

2. Autonomous Materials Development LAB, Samsung Advanced Institute of Technology, 130 Samsung-ro, Yeongtong-gu, Suwon, Gyeonggi-do 16678, South Korea

Funder

Samsung Advanced Institute of Technology

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acsomega.2c05165

Reference53 articles.

1. Retrospective on optimization

2. Search methods for inorganic materials crystal structure prediction

3. Bayesian optimization for chemical products and functional materials

4. Ruder, S.An Overview of Gradient Descent Optimization Algorithms, 2016. arXiv:1609.04747. arXiv.org e-Print archive. https://arxiv.org/abs/1609.04747.

5. Methods of conjugate gradients for solving linear systems

Cited by 6 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. Deep Kernel learning for reaction outcome prediction and optimization;Communications Chemistry;2024-06-14

2. Efficiency-optimized Diels-Alder reactions based on random forest;Molecular Catalysis;2024-06

3. Exploring Chemical Reaction Space with Machine Learning Models: Representation and Feature Perspective;Journal of Chemical Information and Modeling;2024-03-15

4. AI-driven robotic chemist for autonomous synthesis of organic molecules;Science Advances;2023-11-03

5. Bayesian Optimization in Drug Discovery;Methods in Molecular Biology;2023-09-14