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ncfrey/README.md

Hi there, I'm Nathan 👋

I'm a Machine Learning Scientist and Group Leader at Prescient Design • Genentech, where I develop and apply ML methods for molecular discovery and design. Previously, I was a Postdoc at MIT with the Lincoln Lab Supercomputing and AI groups, working with Profs Gomez-Bombarelli and Coley on ML for materials and molecule design. I have a PhD in Materials Science & Engineering from the University of Pennsylvania. I was a National Defense Science & Engineering Graduate Fellow in the Shenoy Group and an affiliate scientist at Berkeley Lab with the Materials Project.

Pinned

  1. Genentech/walk-jump Genentech/walk-jump Public

    Official repository for discrete Walk-Jump Sampling (dWJS)

    Python 47 8

  2. litmatter litmatter Public

    Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

    Jupyter Notebook 64 15

  3. deepchem/deepchem deepchem/deepchem Public

    Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

    Python 5.2k 1.6k

  4. resources resources Public

    A Highly Opinionated List of Open Source Materials Informatics Resources

    113 22

  5. pumml pumml Public

    Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

    Python 34 13

  6. magnetic-topological-materials magnetic-topological-materials Public

    Supplementary material for N. C. Frey, M. K. Horton, J. M. Munro, S. M. Griffin, K. A. Persson, and V. B. Shenoy, Science Advances 09 Dec 2020: Vol. 6, no. 50, eabd1076 DOI: 10.1126/sciadv.abd1076

    Jupyter Notebook 8 5