Discovery of structure–property relations for molecules via hypothesis-driven active learning over the chemical space
The discovery of the molecular candidates for application in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries necessitates the development of machine learning algorithms capable of rapid exploration of chemical spaces targeting the desired functionalit...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-12-01
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| Series: | APL Machine Learning |
| Online Access: | http://dx.doi.org/10.1063/5.0157644 |