Generating Molecular Conformers with Manifold Diffusion Fields
AuthorsYuyang Wang, Ahmed Elhag, Navdeep Jaitly, Josh Susskind, Miguel Angel Bautista Martin
This paper was accepted at Generative AI and Biology workshop at NeurIPS 2023.
In this paper we tackle the problem of generating a molecule conformation in 3D space given its 2D structure. We approach this problem through the lens of a diffusion model for functions in Riemannian Manifolds. Our approach is simple and scalable, and obtains results that are on par with state-of-the-art while making no assumptions about the explicit structure of molecules.