Transition state structure detection with machine learningś
Abstract Transition structure calculations via quantum chemistry methods have become a staple in modern chemical reaction research. Yet, success rates in optimizing transition structures rely heavily on rational initial guesses and expert supervision. We develop a machine learning approach that util...
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| Main Authors: | , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01693-4 |
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