Replication Data for: Geometry-Complete Diffusion for 3D Molecule Generation
Year: 2023
Type: article
Abstract: Included are the Geometry-Complete Diffusion Model (GCDM) checkpoint files and Geometric Latent Diffusion Model (GeoLDM) checkpoint files referenced in our accompanying GCDM manuscript for 3D molecule generation and optimization (https://arxiv.org/abs/2302.04313). Additionally, included with the GCDM checkpoint files are EGNN molecular property prediction checkpoint files trained with three random seeds per property (18 in total). Lastly, GCDM (and EGNN baseline) checkpoint files for structure-based drug design experiments are included (8 in total), along with a copy of the (now sunsetted - https://www.nature.com/articles/s41598-023-29996-w) Binding MOAD dataset's required files for the structure-based drug design experiments.
Authors: Alex Morehead, Jianlin Cheng
Institution: University of Missouri
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6931523085