#
esol
Here are 3 public repositories matching this topic...
Machine learning model to predict aqueous solubility of organic compounds
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Updated
May 4, 2021 - Jupyter Notebook
Graph Neural Network for molecular property prediction. Achieves SOTA on ESOL (RMSE 0.476) using Hybrid PNA architecture with RDKit descriptors and Test-Time Augmentation.
deep-learning cheminformatics pytorch drug-discovery graph-neural-networks pytorch-geometric gnn esol molecular-property-prediction
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Updated
Jan 24, 2026 - Python
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