Future directions of chemical theory and computation

Abstract

Abstract Theoretical and computational chemistry aims to develop chemical theory and to apply numerical computation and simulation to reveal the mechanism behind complex chemical phenomena via quantum theory and statistical mechanics. Computation is the third pillar of scientific research together with theory and experiment. Computation enables scientists to test, discover, and build models/theories of the corresponding chemical phenomena. Theoretical and computational chemistry has been advanced to a new era due to the development of high-performance computational facilities and artificial intelligence approaches. The tendency to merge electronic structural theory with quantum chemical dynamics and statistical mechanics is of increasing interest because of the rapid development of on-the-fly dynamic simulations for complex systems plus low-scaling electronic structural theory. Another challenging issue lies in the transition from order to disorder, from thermodynamics to dynamics, and from equilibrium to non-equilibrium. Despite an increasingly rapid emergence of advances in computational power, detailed criteria for databases, effective data sharing strategies, and deep learning workflows have yet to be developed. Here, we outline some challenges and limitations of the current artificial intelligence approaches with an outlook on the potential future directions for chemistry in the big data era.