MoleculeNet benchmark dataset & MolMapNet dataset
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Mar 29, 2022 - HTML
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chemprop
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Antibiotic discovery using graph deep learning, with Chemprop.
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Mar 16, 2022 - Python
This repository contains code and documentation for participating in the OpenADMET + ExpansionRx Blind Challenge. The goal of this challenge is to develop machine learning models to predict various ADMET properties of small molecules using the provided dataset.
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Jan 4, 2026 - Jupyter Notebook
Hydrolysis reaction rate estimation from chemical structure
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Nov 13, 2025 - Jupyter Notebook
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