Event Details
- Date of Event: 13th April 2026 12:00 – 17th April 2026 12:00
- Location: Daresbury Laboratory, in person event
- Fee: £250 (covers 4 nights accommodation and catering)
- Pre-requisites: Students will be expected to bring their own laptop, to have a decent level of coding experience (see pre-requisites below) and provide a letter of support from their supervisor
Description
This machine learning for materials training course is being run by AIchemy Hub in collaboration with Physical Sciences Data Infrastructure (PSDI) initiative with support from STFC-SCD, PSDS, CCP5 and CCP9. This training is targeted towards PhD students, in particular those in the Materials and Molecular Simulations field, who have experience of coding but are not highly experienced with machine learning. The aim of this training is to introduce attendees to the latest methods of machine learning for the atomistic simulation of materials.
This training will encompass a number of talks and practical sessions, focusing on the basics of machine learning, machine learning interatomic potentials and graph neural networks. There will also be the opportunity for attendees to present a poster on their work.
Learning outcomes
- Awareness of the state-of-the-art methods for machine learning for atomistic and molecular simulations
- Hands on experience of using machine learning for atomistic and molecular simulations
Outline Agenda – Draft
| Sessions | Monday | Tuesday | Wednesday | Thursday | Friday |
| Morning | Descriptors | NNs | MLIPs general | Generative models | |
| Afternoon | Intro to ML | Bayesian Optimisation | GNNs | MLIPs – molecules/ materials | |
| Evening | Posters | Research Seminar – Ruby Sedgwick – Xyme | BBQ | Research Seminar – Venkat Kapil – UCL |
Pre-requisites
Students attending this course must already have a foundational level of Python experience and hands on experience of using Python in their research. You will be expected to provide your own laptop for the training course, although software installation will not be required. A letter of support will be required from your supervisor alongside your application, this will be requested by email following your application. This letter of support is to show the backing of your supervisor to attend the training and must be completed for your application to be assessed.
Timelines & Fees
The application deadline is 26th November 2025. Supervisors will be contacted for a letter of support following you application. All letters of support must be submitted by 6th December 2025.
You will be informed of the outcome of your application on 19th December 2025, you will have to accept your place by 15th January 2026 and payment is required by 13th February 2026.
Food and 4 nights accommodation (Travelodge Warrington) is included in the £250 fee paid for this event, travel to Daresbury (and public transport to /from the lab) is not included and will need to be covered by the attendee.
Please note: places on this course are limited and in the event of oversubscription to the training course we will favour a diverse group of attendees.
Organising Committee
- Alin-Marin Elena, Scientific Computing Department STFC
- Keith Butler, University College London
- Reinhard Maurer, University of Warwick
- Alex Ganose, Imperial College London
- Ioan-Bogdan Magdău, Newcastle University
- Nicola Knight, University of Southampton
- Ben Alston, University of Liverpool
- Chris Mellor, Imperial College London
- Caroline Woods, University of Liverpool
- Aysel Sarzosa Llerena, Imperial College London
