peterli3819

ChIRo

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

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

hippynn

python library for atomistic machine learning

peterli3819.github.io

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

reinvent_with_qc_jobs

fast_reorg_energy_prediction

Data and implementation of ChIRo and SchNet for "Accelerating Organic Electronic Materials Design with Low-Cost Molecular Reorganization Energy Predictions"

redox_mol_screening

Data and GP model for reduction potential calibration

reinvent_qc

Data and implementation of REINVENT with QC jobs

peterli3819/ChIRo

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

peterli3819/dl4chem-mgm

peterli3819/genTOP

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

peterli3819/graphvae_approx

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

peterli3819/hippynn

python library for atomistic machine learning

peterli3819/peterli3819.github.io

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

peterli3819/reinvent_with_qc_jobs

peterli3819/xyz2graph

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