:-,--.

Lucía Morán-González1,2, Jørn Eirik Betten3, Hannes Kneiding1

  • 1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 0315 Oslo, Norway.

概括

一个新的图核,原子-原子,键-键和键-原子 (AABBA) 自相对应,增强了机器学习的分子表示. 这种方法优于现有的方法,用于预测复杂的过渡金属复合物的特性.

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