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Message Passing Neural Networks for Molecule Property Prediction
Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
DMQB 2017 Team Yellow data repository
This software experimentally estimates surface tensions for pure and binary solvents using the Lyderson-Joback-Reid method.
Systemic Evolutionary Chemical Space Exploration for Drug Discovery
A powerful and flexible machine learning platform for drug discovery
Materials from the (virtual) 2020 RDKit UGM