Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties
Author:
Affiliation:
1. Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523, United States
2. Biosciences Center, National Renewable Energy Laboratory, 15103 Denver West Parkway, Golden, Colorado 80401, United States
Publisher
American Chemical Society (ACS)
Subject
General Medicine,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.accounts.0c00745
Reference59 articles.
1. Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C–H Activation Reactions: An Experimental and Computational Study
2. Conformational Effects on Physical-Organic Descriptors: The Case of Sterimol Steric Parameters
3. Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
4. Learning to Make Chemical Predictions: The Interplay of Feature Representation, Data, and Machine Learning Methods
5. Chemoinformatics: Past, Present, and Future†
Cited by 65 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. Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis;Beilstein Journal of Organic Chemistry;2024-09-10
2. Integrating digital chemistry within the broader chemistry community;Trends in Chemistry;2024-08
3. 3DReact: Geometric Deep Learning for Chemical Reactions;Journal of Chemical Information and Modeling;2024-07-15
4. EFG‐CS: Predicting chemical shifts from amino acid sequences with protein structure prediction using machine learning and deep learning models;Protein Science;2024-07-09
5. AI for organic and polymer synthesis;Science China Chemistry;2024-06-26
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