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Chong Teng1, Daniel Huang2, Elizabeth Donahue1
1Department of Chemistry, Boston College, Chestnut Hill, Massachusetts 02467, USA.
我们开发了以物理驱动的元高斯过程 (meta-GPs) 进行高效的分子构造性搜索. 这种新的方法增强了对小分子的符合性发现和潜在能量表面学习.
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