GeoDiff
Geometric diffusion model that generates 3D molecular conformations from molecular graphs (ICLR 2022).
| Category | Drug discovery & molecules |
|---|---|
| GitHub | MinkaiXu/GeoDiff |
| First public | 2022-02-12 (source) |
| Paper | https://arxiv.org/abs/2203.02923 · arXiv preprint (2022) |
| License | MIT |
| Pricing | Open source |
| Tags | #molecule#graph-neural-networks#generative-models |
| Last checked | 2026-10-16 |
Specs
| Task | Conformer generation |
|---|---|
| Molecular representation | Molecular graph to 3D coordinates |
| Open weights | Yes (checkpoints provided) |
| GitHub stars | 420 |
| Interface | — |
Specs come from each project's README, paper or official page · GeoDiff README · GeoDiff paper. “—” means we couldn't verify it.
Compare with…
Pick 1–3 other Drug discovery & molecules tools to compare side by side with GeoDiff.
Related
Deep learning toolkit for drug discovery, materials and biology.
Drug discovery & moleculesOpen source#ml#molecules
Open-source cheminformatics and machine learning toolkit.
Drug discovery & moleculesOpen source#cheminformatics
Message passing neural networks for molecular property prediction.
Drug discovery & moleculesOpen source#property-prediction#gnn