Prediction of Major Regio‐, Site‐, and Diastereoisomers in Diels–Alder Reactions by Using Machine‐Learning: The Importance of Physically Meaningful Descriptors-Reference-Cited by-同舟云学术

Prediction of Major Regio‐, Site‐, and Diastereoisomers in Diels–Alder Reactions by Using Machine‐Learning: The Importance of Physically Meaningful Descriptors

Published:2018-12-04 Issue:14 Volume:58 Page:4515-4519
ISSN:1433-7851
Container-title:Angewandte Chemie International Edition
language:en
Short-container-title:Angew. Chem. Int. Ed.

Author:

Beker Wiktor¹,Gajewska Ewa P.¹,Badowski Tomasz¹,Grzybowski Bartosz A.¹²^ORCID

Affiliation:

1. Institute of Organic Chemistry Polish Academy of Sciences ul. Kasprzaka 44/52 01-224 Warsaw Poland

2. Center for Soft and Living Matter and Department of Chemistry UNIST 50, UNIST-gil, Eonyang-eup, Ulju-gun Ulsan South Korea

Funder

Defense Sciences Office, DARPA

Publisher

Wiley

Subject

General Chemistry,Catalysis

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201806920

Reference59 articles.

2. Supervised Machine Learning Methods Applied to Predict Ligand- Binding Affinity

3. Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

4. Genesis of crystal structures

Cited by 112 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. When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties?;Journal of the American Chemical Society;2024-08-06

2. Harnessing Electro-Descriptors for Mechanistic and Machine Learning Analysis of Photocatalytic Organic Reactions;Journal of the American Chemical Society;2024-07-04

3. AI for organic and polymer synthesis;Science China Chemistry;2024-06-26

4. Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes;Journal of the American Chemical Society;2024-06-01

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