On June 12, 2024, the U.S. Department of Energy (DOE) Bioenergy Technologies Office’s (BETO) Chemical Catalysis for Bioenergy Consortium (ChemCatBio) will hold a webinar on artificial intelligence (AI) for catalysis. BETO states that “AI has the potential to play a crucial role in accelerated catalyst design, discovery, and optimization of chemical processes for decarbonization.” Using AI tools such as machine learning, deep learning, and large language models, “researchers can uncover useful guidelines for designing new and improved catalysts for both low- and high-technology readiness level research activities.” During the webinar, Argonne National Laboratory researcher Dr. Rajeev Assary will discuss:

• How AI and high-fidelity, first-principles simulations can help identify cost-efficient catalysts for deoxygenation chemistry;
• Recent efforts on using machine learning to field billions of molecules to choose the best as liquid organic hydrogen carriers; and
• Ongoing research directions for helping the catalysis community incorporate large language models in catalyst discovery.