#
dmpnn
Here are 5 public repositories matching this topic...
Official implementation of "DENSE SENSE : A novel approach utilizing electron density augmented machine learning paradigm to understand complex odour landscape"
cheminformatics quantum-chemistry electron-density olfaction graph-neural-networks dmpnn message-passing-neural-network localized-delocalized-matrix
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Feb 11, 2026 - Jupyter Notebook
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
cheminformatics drug-discovery rdkit hiv smiles multi-task-learning tox21 fastapi pytorch-geometric toxicity-prediction gnn-model dmpnn bbbp cyp450
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Jul 4, 2026 - Python
Full-stack molecular property prediction system using Directed Message-Passing Neural Networks (DMPNN).
react python machine-learning cheminformatics pytorch drug-discovery rdkit fastapi pytorch-geometric graph-neural-network admet dmpnn molecular-property-prediction
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Jun 19, 2026 - Python
Clinical AI benchmark for predicting anti-cancer drug combination synergy using NCI-ALMANAC and CellMiner.
machine-learning bioinformatics computational-biology xgboost drug-discovery stacking precision-medicine oncology ridge catboost healthcare-ai dmpnn
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Aug 17, 2026 - Jupyter Notebook
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