Advances in the development of quantum chemical methods and progress in multicore
architectures in computer science made the simulation of infrared spectra of isolated …

Despite the fundamental progress in autonomous molecular and materials discovery, data
scarcity throughout chemical compound space still severely hampers the use of modern …

To design new materials and understand their novel phenomena, it is imperative to predict
the structure and properties of materials that often rely on first-principles theory. However …

Machine learning (ML) potentials typically target a single quantum chemical (QC) level while
the ML models developed for multi-fidelity learning have not been shown to provide scalable …

We introduce the alchemical harmonic approximation (AHA) of the absolute electronic
energy for charge-neutral iso-electronic diatomics at fixed interatomic distance $ d_0 $. To …

The prediction of properties is among the central pursuits of computational chemistry,
condensed matter, and materials design. However, the mathematical and computational …