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 ...

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 ...

Structure-based generative chemistry is essential in computer-aided drug discovery by exploring a vast chemical space to design ligands with high binding affinity for targets. However, traditional in ...