PropMolFlow: Property-guided Molecule Generation with Geometry-Complete Flow Matching

Github:

https://github.com/Liu-Group-UF/PropMolFlow

arXiv preprint:

PropMolFlow: Property-guided Molecule Generation with Geometry-Complete Flow Matching

1. "all_fixed_gdb9.zip" contains a modified version of the QM9 SDF dataset, where formal charges and invalid bonds have been corrected.

2. "checkpoints.tar" includes the best-performing model checkpoints, selected based on the lowest MAE for both in-distribution and out-of-distribution tasks.

3.  "with_gaussian.tar" and "without_gaussian.tar" contain all 180 model checkpoints, corresponding to different property handling methods and the inclusion or exclusion of Gaussian expansion.