Open Catalyst Project: Using AI to Model And Discover New Catalysts
Open Catalyst Project: Using AI to Model And Discover New Catalysts


Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world’s rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen. To be widely adopted, this process requires cost-effective solutions to running chemical reactions.

An open challenge is finding low-cost catalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of AI or machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective catalysts.

To enable the broader research community to participate in this important project, the Open Catalyst Project is a collaborative research effort between Facebook AI Research (FAIR) and Carnegie Mellon University’s (CMU) Department of Chemical Engineering. The aim is to use AI to model and discover new catalysts for use in renewable energy storage to help in addressing climate change. As a first milestone, we have released the Open Catalyst Dataset, a dataset containing 1.2 million molecular relaxations with results from over 250 million DFT calculations.

In this talk, we will dive into details about the Open Catalyst dataset. We will also baseline machine learning models based on Graph neural networks, and promising future directions.


Siddharth is a Research Engineer at Facebook AI Research, Menlo Park. He works on projects in Natural Language Processing and applying deep learning to problems in natural sciences. Before Facebook, he worked in the AI lab at Baidu Research focusing on model compression techniques for enabling on-device speech recognition.

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