Chemistry and chemical engineering have changed very significantly since they were last reviewed by committees of the U.S. National Research Council. They have broadened their scope—into biology, ...

IUPAC defines constitution and conformations, which in turn defines all molecules and materials through the specific connectivity of distinct sets of atoms placed at specific relative coordinates (x,y ...

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 ...