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gkwt/README.md

Hi there. I'm Gary. 👋

I am trained as a physicist and chemist. I am interested in AI for sciences, in particular topics in physical chemistry.

🔭 Things that I have worked on:

  • Drug discovery
  • Small dataset molecular prediction models
  • Graph models for chemistry
  • Generative models

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  1. aspuru-guzik-group/dionysus aspuru-guzik-group/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 21 2

  2. aspuru-guzik-group/Tartarus aspuru-guzik-group/Tartarus Public

    A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

    Python 78 8

  3. leojklarner/gauche leojklarner/gauche Public

    A Library for Gaussian Processes in Chemistry

    Jupyter Notebook 244 25

  4. aspuru-guzik-group/JANUS aspuru-guzik-group/JANUS Public

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

    Python 86 15

  5. aspuru-guzik-group/stereogeneration aspuru-guzik-group/stereogeneration Public

    Testing generation of molecules with stereoisomers.

    Python 1 1

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

    Jupyter Notebook 5 3