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A Python framework for defining and querying BI models in your data warehouse
A simple tutorial of Variational AutoEncoders with Pytorch
Explainer for black box models that predict molecule properties
Deep learning for molecules and materials book
Python implementation of the CATS molecular descriptor
Some useful RDKit functions
Tutorial on how to create your own pip package
Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
Real world data collected and analyzed by Infectious Economics for occupational safety programs
A collection of research papers and software related to explainability in graph machine learning.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
CReM: chemically reasonable mutations framework