Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Developing algorithmic approaches for the rational design and discovery of materials can
enable us to systematically find novel materials, which can have huge technological and …

As the quantum chemistry (QC) community embraces machine learning (ML), the number of
new methods and applications based on the combination of QC and ML is surging. In this …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

Chemical compound space (CCS), the set of all theoretically conceivable combinations of
chemical elements and (meta-) stable geometries that make up matter, is colossal. The first …

Machine learning (ML) has emerged as a formidable force for identifying hidden but
pertinent patterns within a given data set with the objective of subsequent generation of …

In this Perspective, we review recent advances in constructing high-fidelity potential energy
surfaces (PESs) from discrete ab initio points, using machine learning tools. Such PESs …

Conspectus Rapid, far-from-equilibrium processes involving excitation of electronic,
vibrational, spin, photon, topological, and other degrees of freedom form the basis of modern …

In recent years, deep learning has become a part of our everyday life and is revolutionizing
quantum chemistry as well. In this work, we show how deep learning can be used to …