Explaining of reaction coordinates in complex molecular systems using deep learning and XAI: Application to alanine dipeptide isomerization

Kang Kim

11:50 AM - 12:10 PM

[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))

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

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Parallel session 1

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

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