Search Results for author: Vignesh Bhethanabotla

Found 1 papers, 0 papers with code

A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics

no code implementations26 Jan 2024 Shengchao Liu, Weitao Du, Yanjing Li, Zhuoxinran Li, Vignesh Bhethanabotla, Nakul Rampal, Omar Yaghi, Christian Borgs, Anima Anandkumar, Hongyu Guo, Jennifer Chayes

We show the efficiency and effectiveness of NeuralMD, with a 2000$\times$ speedup over standard numerical MD simulation and outperforming all other ML approaches by up to 80% under the stability metric.

Drug Discovery

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