Parallel session 1

11:50 AM - 12:10 PM JST(2:50 AM - 3:10 AM UTC)

[C08-1-02] Explaining of reaction coordinates in complex molecular systems using deep learning and XAI: Application to alanine dipeptide isomerization

*Kang Kim¹, Takuma Kikutsuji¹, Yusuke Mori¹, Kei-ichi Okazaki², Toshifumi Mori³, Nobuyuki Matubayasi¹ (1. Osaka University (Japan), 2. Institute for Molecular Science (Japan), 3. Kyushu University (Japan))

On-demand video

Keywords:

Free energy landscape,Transition state,Deep learning,Explainable AI