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aposcraper

auto-causality

AutoML for causal inference.

bothbias

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

constrained-graph-variational-autoencoder

Sample code for Constrained Graph Variational Autoencoders

countinteractions

Baseline method that counts number of interactions made

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

gnina-torch

🔥 PyTorch implementation of GNINA scoring function for molecular docking

gnina_scripts

graphvae

Implementation of GraphVAE

guydurant.github.io

Personal website

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

ligand_only_model

Ligand only model for PDBBind training and testing

ligandbias

mgcvae

Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://pubs.acs.org/doi/10.1021/acs.jcim.2c00487)

models

Trained caffe models

nn_from_scratch

og_hgraph2graph

onionnet-2

OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.

pafnucy

Pafnucy implementation taken from GitLab

pignet

PIGNet source code

pointvs

SE(3)-equivariant point cloud networks for virtual screening

pointvs-analysis

proteinbias

rfscore

RFScore implementation

rtmscore

sign

Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD 2021)

silly_walks

Identifying silly molecules

toolboxsf

tracking_small_molecules_benchmarks

A repo containing raw data for small molecules benchmarks and ML model performance over time