TorchANI
PyTorch library for training and running ANI neural-network interatomic potentials, maintained by the Roitberg group.
| Category | Drug discovery & molecules |
|---|---|
| GitHub | aiqm/torchani |
| First public | 2018-04-02 (source) |
| Paper | https://doi.org/10.1021/acs.jpcb.5c05725 · The Journal of Physical Chemistry B (2025) |
| License | MIT |
| Pricing | Open source |
| Tags | #deep-learning#neural-network#quantum-mechanics |
| Last checked | 2026-10-16 |
Specs
| Task | Neural network potentials (energies, forces) |
|---|---|
| Molecular representation | 3D atomic coordinates |
| Open weights | Yes (ANI-1x, ANI-2x) |
| GitHub stars | 565 |
| Interface | — |
Specs come from each project's README, paper or official page · TorchANI README · TorchANI paper. “—” means we couldn't verify it.
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