Open Catalyst Project: An Introduction to Machine Learning for Material Discovery

Chemical reactions are one approach to convert intermittently available renewable energy, such as solar or wind, to other fuels, like hydrogen. Learn how ML can discover low-cost catalysts to drive these reactions at high rates.

Author(s):

• Muhammed Shuaibi, Carnegie Mellon University, mshuaibi@andrew.cmu.edu
• Abhishek Das, Facebook AI Research, abhshkdz@fb.com
• Adeesh Kolluru, Carnegie Mellon University, akolluru@andrew.cmu.edu
• Brandon Wood, National Energy Research Scientific Computing Center, bwood@lbl.gov
• Janice Lan, Facebook AI Research, janlan@fb.com
• Anuroop Sriram, Facebook AI Research, anuroops@fb.com
• Zachary Ulissi, Carnegie Mellon University, zulissi@andrew.cmu.edu
• Larry Zitnick, Facebook AI Research, zitnick@fb.com

Originally presented at NeurIPS 2021

Access this tutorial

We recommend executing this notebook in a Colab environment to gain access to GPUs and to manage all necessary dependencies.

Estimated time to execute end-to-end: 30 minutes

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Please refer to these GitHub instructions to open a pull request via the "fork and pull request" workflow.

Pull requests will be reviewed by members of the Climate Change AI Tutorials team for relevance, accuracy, and conciseness.

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License

Usage of this tutorial is subject to the MIT License.

Cite

Plain Text

Kolluru, A., Shuaibi, M., Das, A., Wood, B., Lan, J., Sriram, A., Ulissi, Z., & Zitnick, L. (2021). Open Catalyst Project: An Introduction to Machine Learning for Material Discovery [Tutorial]. In Conference on Neural Information Processing Systems. Climate Change AI. https://doi.org/10.5281/zenodo.11622236

BibTeX

@misc{kolluru2021open,
  title={Open Catalyst Project: An Introduction to Machine Learning for Material Discovery},
  author={Kolluru, Adeesh and Shuaibi, Muhammed and Das, Abhishek and Wood, Brandon and Lan, Janice and Sriram, Anuroop and Ulissi, Zachary and Zitnick, Larry},
  year={2021},
  organization={Climate Change AI},
  type={Tutorial},
  doi={https://doi.org/10.5281/zenodo.11622236},
  booktitle={Conference on Neural Information Processing Systems},
  howpublished={\url{https://github.com/climatechange-ai-tutorials/open-catalyst-project}}
}