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Updated: Jun 17, 2025

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量子力学記述者はいつから神経ネットワークをグラフ化して 化学的性質を予測するのでしょうか?

Shih-Cheng Li1,2, Haoyang Wu1, Angiras Menon1

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Journal of the American Chemical Society
|August 6, 2024
PubMed
まとめ

量子力学 (QM) ディスクリプターは,特に小さなデータセットで,分子特性予測のためのディープグラフニューラルネットワークを強化します. 戦略的使用は,薬剤と材料の設計における一般化性と効率性を改善します.

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