2 code implementations • 2 May 2023 • Minkai Xu, Alexander Powers, Ron Dror, Stefano Ermon, Jure Leskovec
Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design.
1 code implementation • 4 Feb 2023 • Christopher Fifty, Joseph M. Paggi, Ehsan Amid, Jure Leskovec, Ron Dror
However, many important molecular properties depend on complex molecular characteristics -- such as the various 3D geometries a molecule may adopt or the types of chemical interactions it can form -- that are not explicitly encoded in the feature space and must be approximated from low amounts of data.
3 code implementations • ICLR 2021 • Bowen Jing, Stephan Eismann, Patricia Suriana, Raphael J. L. Townshend, Ron Dror
Learning on 3D structures of large biomolecules is emerging as a distinct area in machine learning, but there has yet to emerge a unifying network architecture that simultaneously leverages the graph-structured and geometric aspects of the problem domain.