The central role of density functional theory in the AI age
Bing Huang, Guido Falk von Rudorff, O. Anatole von Lilienfeld
Abstract
Density functional theory (DFT) plays a pivotal role in chemical and materials science because of its relatively high predictive power, applicability, versatility, and computational efficiency. We review recent progress in machine learning (ML) model developments, which have relied heavily on DFT for synthetic data generation and for the design of model architectures. The general relevance of these developments is placed in a broader context for chemical and materials sciences. DFT-based ML models have reached high efficiency, accuracy, scalability, and transferability and pave the way to the routine use of successful experimental planning software within self-driving laboratories.