peterli3819

reinvent_with_qc_jobs

hippynn

python library for atomistic machine learning

peterli3819.github.io

A beautiful, simple, clean, and responsive Jekyll theme for academics

ChIRo

Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"

xyz2graph

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

dl4chem-mgm

genTOP

This package converts Schrodinger output file to GROMACS topology with all the force field. It also generates other files to initiate GROMACS simulation

graphvae_approx

Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation