Data efficiency and extrapolation trends in neural network interatomic potentials
Recently, key architectural advances have been proposed for neural network interatomic potentials (NNIPs), such as incorporating message-passing networks, equivariance, or many-body expansion terms. Although modern NNIP models exhibit small differences in test accuracy, this metric is still consider...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2023-01-01
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| Series: | Machine Learning: Science and Technology |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2632-2153/acf115 |