The exact molecule set used to pretrain the Rem3Di descriptor models
(arXiv:2607.19977): one conformer per molecule, chosen
by highest Boltzmann weight.
281,071 conformers · 278,679 unique molecules · 12,519,313 atoms
geom_drugs_top1.tar unpacks to a zarr store consumed by
remedi's MoleculeDataset:
geom_drugs_top1/
├── positions/ 3D coordinates
├── atomic_numbers/ elements
├──… See the full description on the dataset page:
https://huggingface.co/datasets/Felixb7/geom-drugs-top1-rem3di.
