Shehan Parmar's Projects
Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks
Future home of hpc-tutorials.llnl.gov
Numerical Methods for Incompressible Flows
Loewdin orthonormalization of distributed tall-skinny matrix using Schulz iteration
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Refit espaloma with energies and forces
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)