Popular GitHub Repositories for Rdkit

Collection of data sets of molecules for a validation of properties inference

Graph-based machine learning for chemical property prediction

The objective of this work is to develop machine learning (ML) methods that can accurately predict adverse drug reactions (ADRs) using the databases SIDER and OFFSIDES.

Drug target discovery using LLM and Knowledge graphs

Very incomplete right now, pretrained ARGVAET system for generating, classifying, and predicting the properties of molecules. I couldn't upload the dataset or checkpoints due to size constraints.

"Auto-sklearn for chemistry" - train and run machine-learned classifiers for molecular classification tasks.

Re-implementation of GeoGNN in PyTorch + DGL, and further adapted to predict reaction properties.