Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
Computational modelling of chemical systems requires a balance between accuracy and computational cost. Here the authors use transfer learning to develop a general purpose neural network potential that approaches quantum-chemical accuracy for reaction thermochemistry, isomerization, and drug-like mo...
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| Auteurs principaux: | , , , , , , , , |
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| Format: | article |
| Langue: | EN |
| Publié: |
Nature Portfolio
2019
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| Sujets: | |
| Accès en ligne: | https://doaj.org/article/b9d6f6a078d94ad99b62149bfbdabce9 |
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