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Ever wondered if your predicted material will be stable (and synthesisable) at finite temperature? New perspective out in Digital Discovery with Aron, Johan Klarbring and Alex. doi.org/10.1039/D2DD00… #compchem Thomas Young Centre

ACSEnergyLett Fantastic to see this out in ACSEnergyLett. A labour of love with a team of friends including Adam Jackson is tooting on the other network Joe Willis Benjamin Williamson Alex Dr Anna Regoutz Robert Palgrave from UCL Chemistry, Tim Veal's group livunisire, I09 beamline Diamond Light Source and London Centre for Nanotechnology

Amazing to be back in Boston for #F22MRS after 3 years! A number of our group are here and excited to present some of our latest work:

Very proud supervisor moment! Congratulations to Ruiqi Wu for winning best poster prize for her very first poster at Thomas Young Centre Student Day. Well done Ruiqi 🥳

It's my pleasure to get THE BEST POSTER prize for my first poster on the Thomas Young Centre Postgraduate Student Day. Thanks so much for the help from my supervisor Alex. 😆

Only a few weeks left to apply for our #MachineLearning for #MaterialsScience simulations Autumn School - psdi.ac.uk/event/machine-…

DigiFAB's 2023 Hackathon is well under way. This year it is focused on using large language models for chemistry, and this morning's focus is on building models for retrosynthesis prediction

Designing transparent conductors using forbidden optical transitions. A pleasure to work with Dr. Rachel WR Persson Group Alex and others! sciencedirect.com/science/articl…

It was a pleasure to chat with Science Magazine about the recent Google DeepMind/Berkeley Lab discoveries! Lovely quotes from two of my favorite people too, Alex and Janine George! 😊 science.org/content/articl…

Now out in JOSS, "Jobflow: Computational Workflows Made Simple." Congrats to Alex for another beautiful software effort. There are many workflow tools out there, each with pros/cons. This one has a unique pro though — it will be powering the Materials Project. 🔮

I am very much looking forward to our event on "Automated ab initio workflows with jobflow, FireWorks, and atomate" (organized together with Gian-Marco Rignanese and Alex from 17th to 20th of March 2025 😃. cecam.org/workshop-detai…

Defect structure searching can be computationally expensive💸, especially for high-throughput studies or materials with complex PESs. Can we accelerate it with universal machine learning force fields? Explored in arxiv.org/abs/2401.12127 Seán Kavanagh Alex Aron

I'm delighted to receive the 2023 JPhys Materials Early Career Award. A big shout-out to PhD student Ruiqi Wu who was first-author on our winning article and without whom this award wouldn't have been possible! iopscience.iop.org/collections/jp…

There is a new and exciting development. David Scanlon and I have the option for a joint PhD position (21 months Uni of Birmingham, 21 months BAM_DE) on "High-throughput screening for new, earth-abundant, and sustainable thermoelectric materials with correct dopability."

Join us for the ML for Quantum Matter workshop in 渋谷 May 3rd - we've got foundation models, neural wave functions, generative models, unbiased sampling and so much more!!🕹️💾🤯 Oh - and an exclusive university catering lunch ... all for just £15!! 😋 frost-group.github.io/ml4qm/

Announcing a very special workshop this summer: The Future of Materials Discovery - UCL, London 25-26 June AI is going to change science in a big way. We have an unbelievable line-up of speakers to discuss what the future looks like Please RT! sites.google.com/view/future-of…

Our comprehensive i̶n̶-̶h̶o̶u̶s̶e̶ defect modelling python package 𝙙𝙤𝙥𝙚𝙙 is now fully live!⚛️ 𝙙𝙤𝙥𝙚𝙙 implements the defect simulation workflow in an efficient and user-friendly, yet powerful and fully-flexible, manner. See 🧵 for features (1/n) doi.org/10.21105/joss.…

First 2 research positions for the AIchemy hub now advertised (more to follow soon across other UK universities)! Join our growing team 💫

Congratulations to Ruiqi Wu for winning the best poster prize at the Thomas Young Centre Postgraduate Student Day for the second year running!

Latest paper from our group in Chemistry of Materials, a computational prediction of thermoelectric ability of lightweight MgB4. tinyurl.com/mrxwnwv4. Great collaboration between Sabrine (not on Twitter) and Alex. UoBChemistry UoB Advanced Research Computing (BEAR) Imperial Chemistry