Welcome to the AIChemy Hub GitHub organisaton!
AIchemy is a UK hub with an interdisciplinary leadership team from Imperial College London, University of Liverpool, University of Cambridge and University of Southampton. Our mission is to transform the Chemistry-AI interface through world-leading research and catalyse the adoption of AI in experimental and computational chemistry.
The Hub’s focus spans molecules through materials to devices, reflecting the broad cross-sector need for AI in the UK chemical and chemical-related sectors.
You can read more about the hub's activiites on our --> 🌈🤖🧪✨ Homepage ✨🤖🧪🌈 <--
The AIchemy research projects use and develop a wide range of software, which are too numerous to list here.
Below are the key software and computing infrastructure projects we are activley developing on at Imperial College, some of which span multiple research areas.
| Project | Description | Links | Status |
|---|---|---|---|
| NOMAD NMR | Implementation of NOMAD-NMR platform at Imperial | http://aichemy-nmr.ch.ic.ac.uk (internal) | Trialling small number of research groups |
| aitomic | Python package for gathering chemical data | https://github.com/aichemy-hub/aitomic (internal) | Currently some functionality calling NOMAD-NMR API |
| Datalab | Implementation of Datalab platform at Imperial | http://aichemy-datalab.ch.ic.ac.uk/ (internal) | Dev instance running |
| Hitro | Closed-loop automated chemistry lab software | https://github.com/alexxost/hitro (internal) | In development |
| Web-BO | GUI to support Bayesian optimisation | https://suprashare.rcs.ic.ac.uk/web-bo/ (public) https://github.com/ImperialCollegeLondon/webBO/ (public) | Deployed and adding multi-objective functionality |
For software-related enquiries contact Dan Davies.
For all other enquiries send an email to [email protected] or reach out to our leadership team.
