Datasets › GEOM-DRUGS
GEOM-DRUGS
GEOM-DRUGS is a dataset of 430,000 large organic molecules of up to 180 atoms from Axelrod and Gómez-Bombarelli, Nature Scientific Data, 2022.
The dataset used by most machine learning papers is a processed version from: link or link.
The original, unprocessed dataset is available: link.
Benchmarks archive 2025-07-28
All 1 leaderboard whose dataset resolves to this page shown (sort by any header). "First row" is the archive's own first row at snapshot, in the archive's row order; nothing here re-ranks and metric direction is not asserted.
| First row (archive order) | Paper | Code | ||||
|---|---|---|---|---|---|---|
| Unconditional Molecule Generation | GEOM-DRUGS | TABASCO PoseBusters Validity 92 | TABASCO: A Fast, Simplified Model for Molecular... | carlosinator/tabasco | 5 | Compare |
Papers archive 2025-07-28
5 shown of 5 papers with a leaderboard row on this dataset's benchmarks, newest first. The archive's own "papers using this dataset" list was never published, so this is the benchmark-backed subset; the archive's count for this dataset is 20. The Syntology column is from Syntology's graph (read 2026-09-24), stated per sample; it is not part of any archive number.
| Date | Samples run Syntology | |||
|---|---|---|---|---|
| TABASCO: A Fast, Simplified Model for Molecular Generation with Improved Physical Quality | 1 | 1 | 1 Jul 2025 | not harvested |
| All-atom Diffusion Transformers: Unified generative modelling of molecules and materials | 1 | 1 | 5 Mar 2025 | ran 6 of 7 samples (1 unverified; 7 pointer-only for licence) |
| SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching | 0 | 1 | 11 Jun 2024 | not harvested |
| Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation | 0 | 1 | 29 Sep 2023 | not harvested |
| MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation | 1 | 1 | 17 Feb 2023 | ran 2 of 13 samples (11 unverified) |
Dataset loaders archive 2025-07-28
No loader listed in the archive.
Tasks archive 2025-07-28
License archive 2025-07-28
No licence recorded in the archive. Absence here is not a statement about the dataset's terms.
Modalities archive 2025-07-28
Languages archive 2025-07-28
No language tagged.
Variants archive 2025-07-28
- GEOM-DRUGS
1 variant name, as the archive lists them.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections