Webinar: Pathfinder – Data to Knowledge

Webinar: Pathfinder – Data to Knowledge

Register here: https://us06web.zoom.us/webinar/register/WN_jk6RwUt7SbuHz4toJm31zQ

This webinar continues our look at our pathfinder activities in the current phase. The subject of this webinar is pathfinder 5 which focuses on transforming data to knowledge through the construction of workflows. In particular this looks machine learning for interatomic potentials (MLIP).

This webinar will be presented by Alin Elena and Federica Zanca from Science and Technology Facilities Council Daresbury Laboratory.


AI is ubiquitous in all walks of life and research. In the last 5 years active research in the field of understanding how atoms and molecules interact using AI has revolutionised the field. The outcome of these efforts, machine learning interatomic potentials, MLIP, has produced the breakthrough that recommends them as the next paradigm change in atomistic molecular simulations, with applications ranging from battery design to catalytic chemical reaction modelling for hydrogen storage or CO2 capture. All these advances need expensive calculations to be produced and used for training machine learning models. In addition, the models resulting from these models are non-trivial in terms of storage and distribution compared with previous generation interatomic potentials which tended to be analytical. Current models use millions of structures for training, and this raises new challenges around reproducibility and exploitation of these models. Physical Sciences Data Infrastructure, PSDI, aims to enable researchers in the field to deal with the challenges coming from generating, using and enhancing this data. The first part of the talk will concentrate on recent advances in the field and PSDI contribution, second part more technical will concentrate on presenting databases and workflows challenges for having reproducible and reusable data. We will present opensearch, abcd database and aiida workflows. 

Register for this webinar

Register for this webinar directly through zoom: https://us06web.zoom.us/webinar/register/WN_jk6RwUt7SbuHz4toJm31zQ

The pathfinders aim to focus development in strategic areas with the aim to explore and establish exemplar systems that can be brought under the PSDI umbrella and act as templates for future phases of the project. For those that wish to get some more information about the pathfinders before the webinar please go to: https://www.psdi.ac.uk/current-work/wp4-pathfinders/

The PSDI team looks forward to seeing you at the webinar, if you have any questions you can always get in contact with us.