Scope of the workshop

This workshop aims to bring together researchers from applied mathematics and computational chemistry working on machine learning methods and related computational approaches for (or with applications in) materials science. 

A particular focus of this workshop will be on methods and mathematical theory that relate to the learning and simulation of (stochastic) dynamics of particle systems including dynamics-preserving coarse-graining techniques, learnable equivariant representations of physical quantities beyond machine-learned interatomic potentials (MLIP), and algorithm design for efficient numerical simulation of relevant dynamics

Participation & Registration

Participation is open to all university (UoB or other) staff and students and is free of charge. However, we would like to ask everyone who intends to participate to fill out this registration form so that we have a good estimate of the number of participants for catering purposes. 

All participants of the workshop are expected to adhere to the University of Birmingham School of Mathematics' Code of Conduct. 

The School of Mathematics has established a programme to offer funded child-care services to visiting researchers. To take advantage of this opportunity, it is recommended that you make contact with the organisers at the earliest convenience to ensure proper arrangements are made.

Confirmed participants

1. Lyudmila Grigoryeva,  University St. Gallen, Mathematics,  (remote attendance)

2. Eric Hall, University of Dundee,  Mathematics

3. Thomas Hudson, University of Warwick, Mathematics

4. Benedict Leimkuhler, University of Edinburgh, Mathematics

5. Reinhard Maurer, University of Warwick, Chemistry

6. Dominic Phillips, University of Edinburgh, Mathematics

7. Pranav Singh, University of Bath, Mathematics

8. Matthias Sachs, University of Birmingham, Mathematics

9. Xiaocheng Shang, University of Birmingham, Mathematics

10. Yue Wu,  Strathclyde University, Mathematics, (remote attendance)

11. Jiahua Jiang, University of Birmingham, Mathematics

Schedule

Thursday, Sep 21:

• 12:00-13:00 - Welcome & Snacks 

• 13:00-13:45 - Benedict Leimkuhler: Thermostats for sampling and optimization - Abstract

• 13:45-14:30 - Eric Hall: Uncertainty Quantification for Deep Learning in Materials Design - Abstract

• 14:30-15:00 - Coffee Break

• 15:00-15:45 - Lyudmila Grigoryeva: Memory of recurrent networks: Do we compute it right? - Abtract

• 15:45-16:30 - Thomas Hudson: Dynamical Properties of Coarse-Grained Stochastic Dynamics - Abstract

• 16:30-17:00 - Coffee Break

• 17:00-17:20   - Dominic Phillips: Numerics with Coordinate Transforms for Efficient Brownian Dynamics Simulations - Abstract

• 19:00 - Conference Dinner

Friday, Sep 22:

• 09:00-09:45 - Yue Wu: An NRDE-based model for solving path-dependent PDEs - Abstract 

•  09:45-10:30 - Pranav Singh: Quantum optimal control - Abstract

• 10:30-11:00 - Coffee Break

• 11:00-11:45 - Reinhard Maurer First principles electronic friction theory to simulate quantum dynamics at surfaces - Abstract

• 11:45-12:30 - Matthias Sachs: Learnable Equivariant Representations of Stochastic Heat Bath Models via the Atomic Cluster Expansion - Abstract

• 12:30-14:00  - Lunch 

• 14:00-14:45 - Xiaocheng Shang: Accurate and Efficient Splitting Methods for Dissipative Particle Dynamics - Abstract  

• 14:45-15:30 - Jiahua Jiang: Hybrid Projection Methods with Recycling for Inverse Problems - Abstract

Venue

The workshop will be hosted by the School of Mathematics of the University of Birmingham.  All talks and presentations will be hold in Lecture Theater B (LT-B, 101), within Watson Building (see map below). 

UoB School of Mathematics Code of Conduct

The School of Mathematics is committed to providing a welcoming, inclusive and safe community for all. We expect co-operation and support from all staff, students and visitors to help ensure a harassment-free environment where everyone is treated with courtesy, respect and dignity. Examples of harassment include, but are not limited to: 

• offensive or belittling comments related to age, body size, disability, ethnicity, gender, gender identity and expression, physical appearance, sexual orientation, socio-economic status and religion; 

• inappropriate language (this does not need to be aimed directly at an individual(s) for it to contravene the code); 

• deliberate intimidation; 

• harassing photography or recording; 

• inappropriate physical contact; 

• unwelcome sexual or other forms of attention. 

We also reject complicity that knowingly promotes, encourages, or protects discrimination or unprofessional behaviour on the part of others. Should anyone experience or witness behaviour contravening the School of Mathematics’ Code of Conduct, please intervene where you feel comfortable doing so. We strongly urge you to report this behaviour using this online form.

Such behaviours are not welcome in the School of Mathematics and will not be tolerated. Alternatively, please speak to a member of staff to whom you feel comfortable disclosing this information. The Director of Equality, Diversity and Inclusivity in the School of Mathematics is Dr Sara Jabbari in Watson 113 (s.jabbari@bham.ac.uk). 

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