NeurIPS 2023 Competition Proposal: Open Catalyst Challenge

The Open Catalyst Challenge is aimed at encouraging the community to make progress on this consequential problem of catalyst materials discovery. An important proxy for catalyst performance is the adsorption energy, i.e. how strongly the adsorbate molecule binds to the catalyst’s surface. This year’s challenge will consist of one primary task – find the adsorption energy (global minimum) given an adsorbate and a catalyst surface. Adsorption energies can be used for screening catalysts and as a result this task will directly support the acceleration of computational discovery of novel catalysts for sustainable energy applications.

This year's results presentation will be part of the AI for Science Workshop held on December 16th.