Predicting Molecular Ground-State Conformation via Conformation Optimization

Predicting ground-state conformation from the corresponding molecular graph is crucial for many chemical applications, such as molecular modeling, molecular docking, and molecular property prediction. Recently, many learning-based methods have been proposed to replace time-consuming simulations for...

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Veröffentlicht in:	arXiv.org 2024-10
Hauptverfasser:	Wang, Fanmeng, Cheng, Minjie, Xu, Hongteng
Format:	Artikel
Sprache:	eng
Schlagworte:	Molecular docking Molecular properties Optimization Prediction models Predictions
Online-Zugang:	Volltext
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