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Found 2 papers, 1 papers with code
A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics
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.
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials
Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery.
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