Heterogeneous Systems » HetSys Cohort Newsfeed

IP2SME Cohort2 - Application window open

Sarah Jarratt — Sun, 18 Oct 2026 15:04:39 GMT

As you maybe aware, IP2SME offers an alternative route to commercialisation by enabling researchers to work directly with small and medium-sized enterprises (SMEs) where they can explore licensing opportunities for their research, test and validate market applications and accelerate pathways to commercial impact.

The application window for Cohort2 is now open (closing 6^th November) - more info here - Forging Ahead - IP2SME

Developed recently by Warwick Innovations, through the Forging Ahead project (based out of Loughborough University), the IP2SME pilot Cohort1, which ran through the spring of 2026, enabled early engagement between researchers and SMEs to support the commercial development of intellectual property.

The IP2SME program is built on three pillars;

Innovation-minded PIs - who have Technology Transfer Opportunities, and want to see their knowledge applied in the market,
With existing and active SME relationships who see an application for that technical knowhow in their market area, and
An ECR from their academic research group who wants to work with the SME to enable the tech transfer.

This is enabled through a 6-month, part-time ECR secondment, with the partner SME/company – fully funded through the Forging Ahead project.

Please also feel free to reach out to me (Colin Morton) or your Warwick Innovations contact (John Humpheries) if you would like an application form or have any further questions.

Registration open for Chemical and materials machine learning school(CAMMLs) - STFC Daresbury Laboratory, UK, 5/04-9/04 - 2027

Sarah Jarratt — Sun, 18 Oct 2026 14:54:58 GMT

We are pleased to announce the "Chemical and materials machine learning school" (CAMMLs) that will run 5th - 9th April 2027 at STFC - Daresbury Laboratory, United Kingdom; this international machine learning for materials training course is being run in collaboration between PSDI, and AIchemy, with support from STFC-SCD, CCP5, CCP9 and CECAM.

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 and molecules. A limited number of places may be available for industrial applicants.

https://spring2027.camml.ac.uk

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

Applications are now open for this training course. The application deadline is 26th of November 2026. You will be informed of the outcome of your application by 17th December 2026, and payment is required by 13th February 2027. The fee for this course will be £250 per student, this will include 5 nights accommodation, breakfast, lunches, coffee breaks, school bbq and poster session refreshments.

Please note: places on this course are limited to 40 and in the event of oversubscription to the training course we will favour a diverse group of attendees.

Informal Seminar: Molecular Dynamics in Differentiable Languages

Sarah Jarratt — Wed, 14 Oct 2026 14:27:02 GMT

Tuesday 20th October 14.00-15.00 B2.02 (Sci Conc)

Dear Cohorts 4, 5, 6 and 7 -

Please join us for this informal seminar, followed by coffee - sign up below so that we have an idea of numbers please

/fac/sci/hetsys/newsandevents/seminar/

Speaker: Abhijeet Gangan
Title: Molecular dynamics in differentiable languages: lessons from JAX-MD and TorchSim

Abstract: JAX and PyTorch are popular languages for ML applications, but they can also be used to build simulation engines for molecular dynamics. In this presentation, I will discuss my experience developing JAX-MD and TorchSim to show what this approach provides: automatic differentiation, batching, just-in-time compilation and native support for machine-learned potentials.

I will also discuss the limitations, such as static-shape array operations being a poor fit for dynamic neighbour lists and variable system sizes, which can lead to recompilation, memory overhead and irregular memory access. Finally, I will outline the path ahead for performance, covering topics like custom kernels and coupling JAX/PyTorch models to production MD codes such as LAMMPS and OpenMM.

Bio: I currently work as a Member of Technical Staff at Periodic Labs. Before that, I completed my PhD at UCLA, during which I also worked at Radical AI and Lawrence Livermore National Laboratory. My work is focused on developing atomistic simulation codes and machine-learned interatomic potentials.

Online Seminar: Who Writes the Code? Algorithms, Software, Creativity, and Reliability in the Age of AI

Sarah Jarratt — Wed, 14 Oct 2026 12:38:50 GMT

Who Writes the Code? Algorithms, Software, Creativity, and Reliability in the Age of AI
27 October 2026, 14:00-17.00 BST (15:00-18:00 CET) - online using Zoom

Artificial intelligence is changing how algorithms are conceived, how software is written, and how its outputs are verified. This conversation takes stock of where the field of simulation and modelling stands today and opens a discussion on future directions and best practices — how to safeguard reliability and scientific creativity, how to adapt notions of authorship and ownership for AI-assisted code, and how to preserve and ideally enhance the rich commercial and academic software ecosystem that has driven the growth of computational science in research and development.

Speakers:
Georg Kresse, University of Vienna, Austria, "The End of Human Programming? Managing a Multi-Agent Codebase at VASP"
Miguel Marques Ruhr, University Bochum, Germany, "The code writes itself; the physics does not — libxc and waw"
Michele Ceriotti, EPFL, Switzerland, "The sound of atoms: using AI to accelerate discovery across disciplines"

To join click this Zoom link: https://epfl.zoom.us/j/68443642155?pwd=ZPjdZw2KmHzeQ9Pu376iLb0OyMXCV8.1

Seminar - Friday 18th Sept - Magnetic Ordering in Weyl Semimetals and Kagome Magnets from First Principles

Sarah Jarratt — Thu, 17 Sep 2026 08:56:34 GMT

The following seminar, presented by visiting academic Dr. Juba Bouaziz, will take place on Friday 18 September at 14:00 in MAS 2.05/6.

Speaker: Dr. Juba Bouaziz, University of Duisburg-Essen
Seminar Title: Magnetic Ordering in Weyl Semimetals and Kagome Magnets from First Principles

Abstract:
Understanding magnetic order in Weyl and kagome materials requires linking their electronic structure to the effective spin interactions that govern the resulting magnetic states. The talk begins with a brief introduction to the first-principles methodology used to construct such spin models, including benchmark applications to elemental magnets such as Fe and Co and the extraction of bilinear and biquadratic exchange interactions. The kagome Mn₃X (X= Ga, Ge and Sn) systems are then considered, where first-principles spin models combined with symmetry-based cluster multipoles are used to identify the low-energy 120° noncollinear magnetic structures. Bilinear and biquadratic exchange determine the low-energy manifold, while Dzyaloshinskii–Moriya interactions lift the remaining degeneracy and select the magnetic chirality. The approach is then applied to the RAlSi Weyl semimetals (R rare earth), where the incommensurate helical order is found to originate from competing short-range superexchange interactions rather than long-range RKKY exchange, while crystal-field-induced magnetic anisotropy controls the stability of the helical state relative to collinear order.

Biography:

Dr. Juba Bouaziz, https://www.linkedin.com/in/juba-bouaziz-3415093b8/ recently joined the University of Duisburg-Essen after winning a significant fellowship, (see https://www.uni-due.de/2025-12-08-zwei-top-talente-fuer-die-ude )

He describes his research at Duisburg “My methodology involves using classical computers as a platform for the discovery and design of quantum materials. To design and optimize materials for neuromorphic devices, such as spintronic synapses, I use a multiscale approach that combines quantum simulations and machine learning.”

The 2026 call for UKRI Policy Internships is now open

Sarah Jarratt — Wed, 22 Jul 2026 12:29:18 GMT

The 2026 call for UKRI Policy Internships is now open, with a closing date for applications of 4pm on Tuesday 8 September 2026. Applications will be submitted via the UKRI Funding Service.

Full details of how to apply, including information on the host partners involved and the specific placement opportunities available, can be found on the UKRI Funding Finder.

The scheme provides an opportunity for UKRI-funded doctoral students to undertake a three-month placement at one of a selected group of highly influential policy organisations, as part of their existing doctoral studentship.

The aim of the scheme is to embed students in a policymaking environment so that they can develop the skills and experiences needed to make academic research accessible to policy makers. Through these internships, students will produce at least one briefing paper, participate in a policy inquiry, and/or organise a policy event, or equivalent. Interns will gain training and experience related to how research can inform policymaking.

Presentation Skills Masterclass - 30th June

Jin Kang — Thu, 25 Jun 2026 08:30:27 GMT

Dear all,

The Warwick Institute of Engagement has a small number of places available on their Presentation Skills Masterclass taking place on Tuesday 30 June, 10:00am–4:00pm in Ramphal: Presentation Skills

This interactive workshop is ideal for anyone looking to improve their confidence when presenting research to both specialist and non-specialist audiences. During the session you'll learn how to structure an engaging presentation, communicate your ideas clearly, manage nerves and deliver with confidence, with plenty of opportunities to practise and receive feedback.

The workshop will be led by Dr Helen Pilcher, an acclaimed science author, journalist and public engagement specialist.

If you are interested in attending, please register via the Warwick Institute of Engagement: Presentation Skills

Please note that this session will not be recorded, as it is delivered by an external trainer.

Finally, following the cancellation of our HetSys presentation skills session due to the recent weather warnings, we will look to reschedule it for the end of September. Further details and registration information will be circulated closer to the time.

Half-day workshop on the continuum modelling of peat on Tuesday 9 June

Sarah Jarratt — Wed, 03 Jun 2026 10:32:18 GMT

Dear HetSys students,

A brief reminder that Thomasina Ball and I are running a half-day workshop on the continuum modelling of peat on Tuesday 9 June. If you'd like to join us, you'd be very welcome: see below for some links to further details.

Mathematical Modelling for Peat’s Sake, 9 June
Full details, including speakers, schedule, and registration information, are available here:
/fac/sci/maths/research/miraw/days/mathematical-modelling-for-peat-sake/

Registration form:
/fac/sci/maths/research/miraw/days/mathematical-modelling-for-peat-sake/registration/

Best wishes,

Tom Hudson

Mathematics and Policy Day 24th June

Jin Kang — Mon, 01 Jun 2026 09:00:53 GMT

Dear Students,

The Mathematics for Real-World Systems Centre for Doctoral Training is organising a one-day “Mathematics and Policy” event on Wednesday, 24th of June in the Zeeman Building, and we’d like to extend an invite to you to join us.

The aim of the day is to expose students and staff to career trajectories where mathematical scientists are closely involved in policy decisions at state and international levels. The day should be of interest to students who wish to increase understanding of policy impact and to those considering their career choices.

Speakers include the President of the Institute of Mathematics and its Applications, a Policy Officer at the EU AI Office, a Home Office Operational Research Analyst, as well as Warwick staff in senior advisory roles.

Registration for the event is required.

Please see below and the attached poster, for more information.

Mathematics and Policy Day Schedule

11.00am-12.30pm (MS.03 Zeeman Building)

Dr Heather Tewkesbury,

President of the Institute of Mathematics and its Applications

Dr Alvaro Cabrejas-Egea,

Policy Officer at the EU AI Office

Lunch

1.30pm-3.45pm (B3.03 Zeeman Building)

Dr Martine Barons

Warwick Applied Statistics & Risk Unit

Dr Peter Dawson,

Operational Research Service at the Home Office

Profs Keeling, Rock & Tildesley SBIDER Epidemiologists, Warwick Mathematics Institute

Coffee, cakes and discussions

Places are limited, so if you wish to attend, and to assist us with catering arrangements, please register at: warwick.ac.uk/fac/sci/mathsys/mathsys_summer_school_2026_registration/

Should you have any question, please email complexity@warwick.ac.uk and Magnus.Richardson@warwick.ac.uk.

Attachments (follow link to download)

mathsyspolicyday_24th-june-2026.pdf (339 KB)

Materials for Energy Summer School, Paris FR June-July

Sarah Jarratt — Fri, 08 May 2026 09:15:39 GMT

Materials for Energy Summer School, Paris FR

A three-week summer school dedicated to different classes of energy materials, held in a pleasant environment in the Paris area, close to the Vexin and Impressionist sites. The program includes excursions and ample time for discussion. Interested students (PhD, Master’s) and researchers are invited to register and select their preferred week(s).

Quantum Electronics 22-27 June

Catalytic Functionalities 29 June-3 July

Photovoltaics - 6-10 July

For more details or to book visit https://materials4energy.wordpress.com/

European Study Group with Industry (ESGI195), taking place 20-24 July 2026 at the University of Exeter.

Sarah Jarratt — Fri, 08 May 2026 09:08:45 GMT

Radu Cimpeanu (Maths) has asked that we bring this event to your attention. short deadline for registration which closes on 10 May.

The University of Exeter is pleased to announce that registration is now open for the 195th European Study Group with Industry (ESGI195), taking place 20-24 July 2026 at the University of Exeter. Event website: https://mathematics.exeter.ac.uk/esgi/

There is a generous budget of fully funded places, covering accommodation and subsistence for the duration of the event. Please register your interest by completing the application form by the 10 May 2026.

ESGI is an intensive, week-long workshop that brings together researchers in mathematics, statistics and computer science with partners from industry, government, charities, and the public sector to collaboratively tackle open challenges. Over five days, participants form focus groups, brainstorm approaches, develop models, and work directly with challenge owners to deliver mathematical and computational solutions. ESGI is an excellent opportunity for participants to apply their skills in new contexts, build collaborations, and network with peers and sector leaders.

To date we have confirmed challenges on:

development of accessible software tools for vision-impaired mathematicians,
graph theory analysis of floor plans in planning applications,
adding functionality to automated theorem provers,
modelling carbon capture from large-scale active regreening initiatives, and
monitoring donkey welfare in the global south.

We warmly welcome researchers at all career stages, including PhD students, postdocs, early-career researchers, senior academics, and independent scientists.

Many thanks and warm regards,

The ESGI 195 Organising & Scientific Committee

____________________

Dr. Radu Cimpeanu (he/him)
Associate Professor (Reader) in Applied Mathematics
Warwick Mathematics Institute

Computational Chemistry Seminar - Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark

Sarah Jarratt — Thu, 07 May 2026 06:40:32 GMT

Speaker: Matthias Blaschke
Affiliation: Institute of Physics and Center for Advanced Analytics and Predictive Sciences, University of Augsburg, D-86159, Augsburg, Germany

Title: Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark

Date & Time: 12^th May 2026 (Tuesday) 13:00-14:00
Venue: Ramphal Building - R2.41

Please find the abstract attached for further details.

We hope you can join us for what promises to be an interesting and insightful presentation.

Best regards,
Danjo

Seminar: Mathematical Modelling of Peat.

Sarah Jarratt — Tue, 24 Mar 2026 12:38:53 GMT

On Tuesday 9 June, we are holding a workshop at the Warwick Mathematics Institute, 91Ӱ��ƽ�� on the Mathematical Modelling of Peat. The focus will be on discussion and generating new collaboration in this area between those working in Applied Maths, Life Sciences, Engineering and beyond, with a series of short talks and lots of time for discussion.

If you are interested in attending, please find further information and a registration form on the workshop webpage.

Tom Hudson and Thomasina Ball (co-organisers)

Dr Thomas Hudson (He/Him)

Associate Professor

Office: D2.03 | Zeeman Building | 91Ӱ��ƽ��

Web: tinyurl.com/thudso

Osborne Reynolds Day 2026

Sarah Jarratt — Wed, 18 Mar 2026 13:55:57 GMT

Friday 19 June, 9.30am – 4.30pm, University of Manchester

Staff and students are invited to Osborne Reynolds Day 2026, a national event celebrating doctoral research in fluid dynamics. Free to attend, the event features keynote lectures, panel discussions, networking opportunities, and a highly respected competition open to current fluid mechanics PhD students and graduates whose thesis was approved after 1 June 2025. Entries close on Friday 10 April 2026 (5pm).

Cash prizes will be available for top presentations, as well as nominations for the ERCOFTAC da Vinci competition. You will also receive national visibility for your research and feedback from leading experts in the field. For competition guidance, please contact Dr Fatemeh Shahbazi, Assistant Professor in Mechanical Engineering.

https://www.osbornereynolds.org

Computational Chemistry Seminar - Wednesday 18 March, 3pm - 4pm, Chemistry C521. All invited.

Sarah Jarratt — Wed, 18 Mar 2026 11:40:35 GMT

Spin-Dependent NGWFs in ONETEP: Better Basis, Better Magnetism

Dr. Miguel Escobar Azor, Department of Chemistry, 91Ӱ��ƽ��

Spin-polarized materials play an important role in areas ranging from magnetic nanostructures to two-dimensional van der Waals magnets. Accurate first-principles simulations of such systems remain challenging within linear-scaling density functional theory (LS-DFT), where the two spin channels are typically constrained to share a common variational basis, a limitation that can reduce accuracy for systems with strong spin polarization or magnetic order.

This talk presents a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the ONETEP LS-DFT code, in which each spin channel is described by its own independently optimized set of localized orbitals. This provides a more flexible and physically faithful representation of the spin-polarized electronic density, without significantly increasing computational cost.

The method is applied to a diverse set of systems: localized magnetic defects in hexagonal boron nitride, Fe(III) transition-metal complexes, bilayer CrI3, and both bulk and nanocluster ferromagnetic cobalt. In each case, spin-dependent NGWFs yield lower total energies, improved localization of spin density, and correct predictions of magnetic ground states, including cases where the shared-basis approach fails entirely. These improvements are particularly pronounced when combined with DFT+U and DFT+U+J Hubbard corrections.

Developments of Crystal Structure Prediction for Multicomponent Molecular Crystals

Sarah Jarratt — Mon, 09 Mar 2026 10:00:26 GMT

Multicomponent molecular crystals are of significant commercial and industrial importance. In the pharmaceutical industry, for example, salts, solvates, and cocrystals are widely used to modify the physical properties of APIs, such as solubility, shelf life, and mechanical properties. Despite this, crystal structure prediction (CSP) is infrequently applied to materials with more than one molecule per asymmetric unit. This is owed to the massive computational burden of multicomponent CSP. CSP requires thorough exploration of crystal potential energy landscapes, but each independent molecule contributes its own degrees of freedom, leading to an explosion of configurational possibilities. The talk will present the development of methods to improve efficiency of CSP for multicomponent systems [1]. We show that we can perform high throughput CSP of combinations of small organic molecules and evaluate convex hulls to assess how accurately we can predict the formation and structure of stoichiometric cocrystals and solvates.

[1] https://chemrxiv.org/doi/pdf/10.26434/chemrxiv-2025-l4ftw

STEM Outreach Event for Primary School children (Year 6, aged 10-11 years old)

Sarah Jarratt — Thu, 05 Mar 2026 11:24:48 GMT

Please see below for details of the Outreach Event, taking place next week. If you would like to attend then please do let Jin Kang know by the end of tomorrow, 6th March.

STEM Outreach Event for Primary School children (Year 6, aged 10-11 years old)

11th of March from 1pm - 3pm

We will use the Moire Models and Annealing in Metals Activities that Livia showcased yesterday: /fac/sci/hetsys/outreach/annealing/ and /fac/sci/hetsys/outreach/moire/ no preparation required from you.

The event will take place at the Junction, central campus - opposite FAB building.

We will have 2 stands available and Jin will bring all the resources required.

UoW Doctoral College Festival of Postgraduate Research - 12 June 2026

Sarah Jarratt — Wed, 18 Feb 2026 13:42:14 GMT

This event run by the Doctoral College is to showcase and celebrate research at Warwick. To submit for the showcase or register your interest in the event click here Festival of Postgraduate Research

National PhD Conference - 8-9 April Manchester

Sarah Jarratt — Wed, 18 Feb 2026 13:39:48 GMT

The Henry Royce Institute is running a National PhD Conference on the 8-9 April 2026 at The University of Manchester.

It will bring together 1st and 2nd year PhD students from the UK’s materials science community. It offers a great chance to network and learn from fellow students across the entire discipline as well as join in workshop sessions on materials policy, metrology, sustainability, outreach, AI and Materials 4.0, commercialisation, and future careers in both academia and industry.

The conference is free to register. Students selected to speak at the event can have accommodation and travel supported by Royce.