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1. chemprop/chemprop chemprop/chemprop Public

   Message Passing Neural Networks for Molecule Property Prediction

   Python 2.1k 665

2. awesome-chemical-engineering-education awesome-chemical-engineering-education Public

   A curated list of online chemical engineering education resources

   158 17

3. learningmatter-mit/PatentChem learningmatter-mit/PatentChem Public

   Downloads USPTO patents and finds molecules related to keyword queries

   Python 64 6

4. microsoft/protein-uq microsoft/protein-uq Public

   Benchmarking uncertainty quantification methods on proteins.

   Jupyter Notebook 21 3

5. learningmatter-mit/uvvisml learningmatter-mit/uvvisml Public

   Predict optical properties of molecules with machine learning.

   Jupyter Notebook 32 9

6. act-cms/molecular-representations act-cms/molecular-representations Public

   Jupyter Notebook 1