rfhari Goto Github PK

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dl4moleculargraph

Literature of deep learning for graphs in Chemistry and Biology

fairchem

FAIR Chemistry's library of machine learning methods for chemistry

gamd

Data and code for graph neural network accelerated molecular dynamics

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

lammps_test

Public development project of the LAMMPS MD software package

neural-fingerprint

Convolutional nets which can take molecular graphs of arbitrary size as input.

neuraldecipher

Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert

projects

Quick references for the projects I've worked on

pytorch-wgan

Pytorch implementation of DCGAN, WGAN-CP, WGAN-GP

pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

rdkit_blog

RDKit related blog posts, notebooks, and data.

rfhari

smiles-x

Autonomous characterization of molecular compounds from small datasets without descriptors

thermaltools

LAMMPS plugins for thermal conductivity and density of states calculation

thermaltransportsodiumsuperxoide

Thermal Transport in hybrid RIGID body systems