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1. chemprop/chemprop chemprop/chemprop Public

   Message Passing Neural Networks for Molecule Property Prediction

   Python 1.8k 585

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

   A curated list of online chemical engineering education resources

   125 16

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

   Downloads USPTO patents and finds molecules related to keyword queries

   Python 45 4

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

   Benchmarking uncertainty quantification methods on proteins.

   Shell 18 3

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

   Predict optical properties of molecules with machine learning.

   Jupyter Notebook 23 8

6. vikram-sundar/ML4MolEng_Spring2022 vikram-sundar/ML4MolEng_Spring2022 Public

   Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).

   Jupyter Notebook 10 6