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1. leojklarner/gauche leojklarner/gauche Public

   A Library for Gaussian Processes in Chemistry

   Jupyter Notebook 257 27

2. the-matter-lab/JANUS the-matter-lab/JANUS Public

   Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

   Python 91 16

3. chemcognition-lab/pom-mix chemcognition-lab/pom-mix Public

   Jupyter Notebook 16 4

4. rbo rbo Public

   Python 7 2

5. the-matter-lab/atlas the-matter-lab/atlas Public

   A brain for self-driving laboratories

   Python 54 15

6. the-matter-lab/dionysus the-matter-lab/dionysus Public

   For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/…

   Python 22 2