Using small database and energy descriptors to predict molecular thermodynamic energies through mediated learning models
Delta machine learning (DML) models have paved a new way to obtaining high fidelity ab initio simulation results of materials by using quantities with lower computational cost as learning materials. However, the low out-of-sample extrapolative ability and the requirement of large training sets have...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/179404 |