速報
量子化学計算情報を記述子とした機械学習に基づく反応予測手法の開発
キーワード:
Reaction prediction system,
Quantum chemical descriptor,
Machine learning,
Neural network,
DFT calculation
2016 年 15 巻 3 号 p. 63-65
詳細
2016 年 15 巻 3 号 p. 63-65
We have developed a novel reaction prediction system, which uses machine learning with quantum chemical descriptors. Numerical assessments of the system were performed on basic polar and radical organic chemical reactions. The accuracy of the present system was close to that of a previous system having machine learning with topological information, which is termed ReactionPredictor.
