Generating transition states of isomerization reactions with deep learning
Lack of quality data and difficulty generating these data hinder quantitative understanding of reaction kinetics. Specifically, conventional methods to generate transition state structures are deficient in speed, accuracy, or scope. We describe a novel method to generate three-dimensional transition...
| Main Authors: | , , , |
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| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry (RSC),
2020-11-19T18:41:55Z.
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| Subjects: | |
| Online Access: | Get fulltext |