A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).

Official implementation of "DENSE SENSE : A novel approach utilizing electron density augmented machine learning paradigm to understand complex odour landscape"

Full-stack molecular property prediction system using Directed Message-Passing Neural Networks (DMPNN).

GNN + DMPNN ensemble with MC Dropout for multi-task molecular toxicity and activity prediction across 9 datasets · Random Forest fingerprint models · FastAPI web UI with 3D viewer