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lc_net

a universal machine learning model for predicting properties of Chemical Compounds

literaturedl4graph

A comprehensive collection of recent papers on graph deep learning

machine-learning-session

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

miracle

Multi-view Graph Contrastive Representation Learning for Drug-drug Interaction Prediction

mocl-dk

Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge

modof

Molecule Optimization via Fragment-based Generative Models

molecular_design

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

nips17-rexgen

Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)

pretrain-gnns

Strategies for Pre-training Graph Neural Networks

prop_gen

A novel hybrid method for generating molecules with desired property scores.

py4chemoinformatics

Python for chemoinformatics

pygat

Pytorch implementation of the Graph Attention Network model by Veličković et. al (2017, https://arxiv.org/abs/1710.10903)

pytorch-image-models

PyTorch image models, scripts, pretrained weights -- ResNet, ResNeXT, EfficientNet, EfficientNetV2, NFNet, Vision Transformer, MixNet, MobileNet-V3/V2, RegNet, DPN, CSPNet, and more

reinvent-scaffold-decorator

A SMILES-based encoder-decoder architecture for molecular scaffold decoration

rexgen_direct

Template-free prediction of organic reaction outcomes

scikit-chem

A high level cheminformatics package for the Scientific Python stack, built on RDKit.

selftask-gnn

Implementation of paper "Self-supervised Learning on Graphs:Deep Insights and New Directions"

stellargraph

StellarGraph - Machine Learning on Graphs

synnet

tmap

A very fast visualization library for large, high-dimensional data sets.

vit-pytorch

Implementation of Vision Transformer, a simple way to achieve SOTA in vision classification with only a single transformer encoder, in Pytorch