Efficiently searching extreme mechanical properties via boundless objective-free exploration and minimal first-principles calculations
Abstract Despite the machine learning (ML) methods have been largely used recently, the predicted materials properties usually cannot exceed the range of original training data. We deployed a boundless objective-free exploration approach to combine traditional ML and density functional theory (DFT)...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00836-1 |