SPAHM(a,b):

Ksenia R Briling1, Yannick Calvino Alonso1, Alberto Fabrizio1,2

  • 1Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.

概括

我们开发了新的分子表示,近似哈密尔顿矩阵 (SPAHM) 的光谱,用于基于内核的回归. 这些先进的方法提高了对具有挑战性的分子系统的预测,包括充电和兴奋状态.

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