Quantum chemistry uses quantum mechanics for the first-principle exploration of chemical systems. In principle, all chemical phenomena can be studied by solving the Schrödinger equation, the ...

Modern computational designs for materials 1, proteins 2, and drug discovery 3 often include atomistic simulations instead of coarse-grained models for distinguishing microscopic subtleties.

Here we introduce a framework for molecular structure optimization using a denoising model on a physics-informed Riemannian manifold (R-DM). Unlike conventional approaches operating in Euclidean space ...