BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation
A key challenge in conformer sampling is finding low-energy conformations with a small number of energy evaluations. We recently demonstrated the Bayesian Optimization Algorithm (BOA) is an effective method for finding the lowest energy conformation of a small molecule. Our approach balances between...
| Հիմնական հեղինակներ: | , , |
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| Ձևաչափ: | Journal article |
| Լեզու: | English |
| Հրապարակվել է: |
Royal Society of Chemistry
2020
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