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doing Chemistry with ML
💭
doing Chemistry with ML
73 followers · 41 following

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Achievement: Pair ExtraordinaireAchievement: Pull Sharkx3Achievement: StarstruckAchievement: YOLO

Achievements

Achievement: Pair ExtraordinaireAchievement: Pull Sharkx3Achievement: StarstruckAchievement: YOLO

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jla-gardner/README.md

I’m interested in using Machine Learning 🤖
to learn the rules of Quantum Mechanics ⚡️
and simulate amorphous chemical systems 🧪

I wrote and maintain the following repositories:

🕸️ graph-pes
train and use graph-based ML models of potential energy surfaces

⚛️ load-atoms
a python package for downloading and manipulating Large Open Access Datasets for Atomistic Materials Science

💿 locache
a python package for persisting function calls to disk

🔬 digital-experiments
a lightweight tool for recording and automating coding experiments and their configuration

Find me here on Google Scholar, or visit my landing page.

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  1. vldgroup/graph-pes vldgroup/graph-pes Public

    train and use graph-based ML models of potential energy surfaces

    Python 121 12

  2. load-atoms load-atoms Public

    ⚛ download and manipulate atomistic datasets

    Python 48 5

  3. augment-atoms augment-atoms Public

    dataset augmentation for atomistic machine learning

    Python 23 2

  4. digital-experiments digital-experiments Public

    🧪👨‍💻 keep track of your python experiments

    Python 7 1