Recent advances in computational modelling of atomic systems, spanning molecules,
proteins, and materials, represent them as geometric graphs with atoms embedded as …

The molecular structure of a van der Waals-bonded complex involving 2, 6-di-tert-
butylphenol and a single argon atom has been determined through rotational spectroscopy …

Machine learning has been pervasively touching many fields of science. Chemistry and
materials science are no exception. While machine learning has been making a great …

Generative models for the inverse design of molecules with particular properties have been
heavily hyped, but have yet to demonstrate significant gains over machine-learning …

Molecular structure elucidation is a fundamental step in understanding chemical
phenomena, with applications in identifying molecules in natural products, lab syntheses …

Phenol and some of its derivatives exhibit interesting tunneling motions consisting of two
groups of transitions separated by a few hundred MHz. Recently, one of its derivatives, 2, 6 …

We present a generative diffusion model specifically tailored to the discovery of surface
structures. The generative model takes into account substrate registry and periodicity by …

Rotational spectroscopy is the most accurate method for determining structures of molecules
in the gas phase. It is often assumed that a rotational spectrum is a unique" fingerprint" of a …