Automated and Efficient Sampling of Chemical Reaction Space
Abstract Machine learning interatomic potentials (MLIPs) promise quantum‐level accuracy at classical force field speeds, but their performance hinges on the quality and diversity of training data. An efficient and fully automated approach to sample chemical reaction space without relying on human in...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2025-03-01
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| Series: | Advanced Science |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/advs.202409009 |
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