2024 AIChE Annual Meeting
(409d) Materials Science in the Age of Machine Learning
Author
Shyue Ping Ong - Presenter, University of California, San Diego
Machine learning (ML) has had a transformative impact in many fields. In this talk, I will discuss the impact that ML has had on materials science. By providing nearly-instantaneous predictions, ML models have revolutionized our ability to screen large chemical spaces for new materials and to study complex materials at unprecedented scales. However, current ML models are designed for statistical pattern recognition and extrapolate poorly from the training domain. For robust predictions, care must be taken to construct the training data or to explicitly incorporate known physics into the model. I will share some recent advancements on the construction of robust ML models for materials science, as well as some perspectives on critical future priorities.