📢 We’re hiring! Join us as a Postdoctoral Research Associate in AI/ML-Driven Chemical Discovery Work at the intersection of AI, machine learning & chemistry on cutting-edge research. 📍 Liverpool | ⏰ Apply by 20 Feb 2026 👉

Please repost if you’re in the area of #AI or #chemistry. Funded by EPSRC. #chemsky

I have a three-year PDRA position to work on the development of adaptive embedding methods. Please share this with anyone who may be interested. #CompChem www.ucl.ac.uk/work-at-ucl/...

During my PhD I had the pleasure of collaborating with the Arhangelskis group to do CSP on MOFs. Most of the work here was done by Yizhi (Catherine) Xu who generated and optimised MOFs with up to 16 formula units! The preprint is online now! arxiv.org/abs/2601.05097 #compchem #csp

Super excited to get this preprint online with @graemeday.bsky.social ! With SAUCE, we significantly improve on the efficiency of random structure searching for crystals containing multiple symmetry-independent molecules! chemrxiv.org/engage/chemr... #compchem #csp

"OXTAL: AN ALL-ATOM DIFFUSION MODEL FOR ORGANIC CRYSTAL STRUCTURE PREDICTION" was put into preprint (arXiv:2512.06987) this weekend! We've seen some decent generative models for inorganic CSP but this model marks a big step forward for generative models for organic crystals! 1/12 #compchem

I'm excited to share the latest paper from our team, just published in Nature Communications: rdcu.be/eRTSs "Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation" #compchemsky #chemsky 1/n

Just about ready for our first workshop on mol-cspy: our source software for crystal structure prediction gitlab.com/mol-cspy/mol... A massive thank you to the research team in getting material together for this. #compchemsky #chemsky

Thousands of Londoners have indefinite leave to remain. They have legal rights and are our friends, neighbours and colleagues, contributing hugely to our city. Threatening to deport people living and working here legally is unacceptable.

I had a fantastic time at the #MMMHub conference this week. I had some really great conversations! Thank you to all the attendees who voted me runner up for the best poster prize. I hope to come back next time to talk about even more innovations in crystal structure prediction!

Debuting my bsky.social account with a photo from the first day of the 2025 Materials and Molecular Modelling (MMM) Hub conference at @keeleuniversity.bsky.social . Thrilled to be the local organiser for this exciting event.

A dreary Tuesday morning in Southampton but excited for the #MMMHub conference this afternoon! If you want to hear what I've been up to with @graemeday.bsky.social , I have a talk today at 15:40 and I'm poster number 7! #compchem

Thank you to the organisers of the "from molecules to materials" meeting in Bologna for inviting me to give a keynote talk. Among other things, I spoke about @aichemyhub.bsky.social-funded large-scale crystal structure prediction and transferable ML potentials: doi.org/10.1039/D4FD... #compchemsky

Interested in CSP? I have a talk and a poster at the MMM Hub conference next month on a new method for improving the efficiency of structure prediction of crystals with more than 1 molecule in the asymmetric unit. See you there! thomasyoungcentre.org/event/mmm-hu... #compchem #csp #mmmhub

Attending the @rsc.org International conference on materials chemistry #MC17, like organic materials and structure prediction? Then check these out from our team: #Chemsky #CompChemsky 1/4

It's interesting to see gen-ML models for CSP, but I feel that often there is insufficient evidence to show the efficacy of the method. For any CSP method, I think the two most important questions are: 1: Does it find the experimental crystal(s)? 2: Is it faster than other methods? #compchemsky

This week's #ChemSciPicks comes from @graemeday.bsky.social (University of Southampton), @ffmmgg.bsky.social‬, Chengxi Zhao‬, Xenphon Evangelopoulos, and @aicooper.bsky.social‬ (University of Liverpool). Read the full paper here: doi.org/10.1039/D5SC...#ChemSciPicks #ChemSky

Join our group as a postdoc! Computational design of hypergolic MOFs through the use of machine learning and crystal structure prediction. If you are interested in ML for materials design, this could be for you: euraxess.ec.europa.eu/jobs/351559 #chempostdoc #compchem #CompChemJobs

New, searchable fields have been added to existing CSD entries, adding scientific value and analytical potential. This enrichment allows researchers to interact with structures in entirely new ways. 👀 ccdc-info.com/3HotDJD #Crystallography #CompChemSky

Materials science can be a great place to apply AI/ML techniques. But if you think that makes it less prone to hype and sloppy work, well. . . think again:

I've never wanted a 3D printer more: www.youtube.com/watch?v=iVCQ... #chemsky #chemistry #3Dprinting

I was growing what I thought to be a Red Maple (a bonsai kit gift) but today I looked at it and thought “that looks more like a nettle”. Just touched it and, ouch, yes it’s a bloody stinging nettle that I’ve been nurturing. Seems the maple failed to germinate…

AI perpetuates knowledge artefacts. Mind you, a look at PubMed will tell you that humans are pretty good at perpetuating these too.. theconversation.com/a-weird-phra... ht @cyrilpedia.bsky.social

Tennis Balls xkcd.com/3080

Congratulations @meganos.bsky.social and others involved, CSP by @graemeday.bsky.social group @ @unisouthampton.bsky.social pubs.acs.org/doi/10.1021/... @jacs.acspublications.org @liverpooluni.bsky.social

I recognise that crystal structure landscape! @chemistryworld.com feature on crystal structure prediction, its challenges and the impact that it is having on materials discovery. #chemsky #compchemsky

Predicting a molecule’s crystal structure requires more than just computing power. This article explores the theoretical, practical, and statistical challenges that still stand in the way.

Nice accessible feature on Crystal Structure Prediction #CSP in Chemistry World #compchem #chemsky

"Can artificial intelligence be used to design materials that are truly novel?" I was asked by @ioppublishing.bsky.social JPhys Materials to propose an open question in #AIforScience. Answers will appear in a special collection. More details: iopscience.iop.org/collections/...

I'm getting to this a bit late, but I've just read this fantastic review of high Z' crystals/CSP by Paul Waddell in @crystengcomm.rsc.org . Definitely a paper I'll be coming back to in the future: pubs.rsc.org/en/content/a... #csp #compchemsky #chemistry #crystallography

If you're at @materials-mrs.bsky.social #S25MRS this week, make time to listen to Dr Lucia Gigli from our research group, presenting on porous materials discovery in Symposium MT05 (The Materials Science of Synthesis Across Scales Through Data Science Integration) on Wednesday at 4:30.

🎉 Congratulations to our CaMML Poster Prize Winners! 🎉 🏆 Simone Vari – Politecnico di Milano, Italy 🏆 Sophie Bennett – University of Southampton, UK 🏆 Gustavo Chaparro – Imperial College London, UK What a brilliant week it’s been at Chemistry and Materials Machine Learning School! 🌟🧪🤖

Happy update: This week I started a postdoctoral role, continuing to work on Crystal Structure Prediction with @graemeday.bsky.social at Southampton. So, I'll still be needing to keep on top of all the #compchem #chemsky content. Glad to be sticking around to see the exciting stuff being done!

I'm very excited about this one: preprint now available on ChemRxiv: "Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation" led by Jay Johal #ChemSky #CompChemSky chemrxiv.org/engage/chemr...

Nature covers @scurry.bsky.social open letter to @royalsociety.org "which calls for the society to stand up for the science community and “the values it claims to believe in”" ⬇️ www.nature.com/articles/d41...

I am one of these NSF postdocs. NSF has frozen everyone’s access to their salaries and research stipends (that were already awarded) with no information about when they might be expected to be unfrozen. It still appears like we are expected to continue doing our work though.

In the UK, supermarkets offer lunchtime "meal deals" containing a sandwich, a drink and a snack. The cost of this meal deal is often less than the sum cost of 2 of the 3 items. If you use the self-service checkout, and you scan 2 items but leave with 3, is it stealing?

Could we maybe have a year or two that doesn't warrant its own chapter in history books? I think we could all use a break.

Hearing a lot about DeepSeek lately but I'm away on leave so not fully clued in. If it's fully open source and comparable in performance to chatGPT, are we likely to see this become a new favourite LLM for transfer learning for #compchem applications? #deepseek #machinelearning #llm

@nature.com 's BlueSky poll shows that 18.5% of respondents use the platform to keep up to date with other research/researchers, but only 2.7% use it to promote their own research! People *want* to know what other scientists are working on, so please come and tell us! #science #compchem #bsky

A government that is actively anti-health is just the wildest thing. I don't see the angle.

Congratulations James Bramley on defending his PhD today. Thanks to Scott Woodley and Simon Coles for examining. #chemsky

Uncanceled Units xkcd.com/3038

And we're just about finished up for the year. It's been a fun 2024 working with this group of researchers. Happy holidays from our team in Southampton. #chemsky

@deepmind.google.web.brid.gy published a really cool method for predicting crystals that can be synthesised from amorphous precursors. They construct candidate cells by sampling geometries from a modeled amorphous cells and then optimising those cells. #compchem www.nature.com/articles/s43...

They don't let us near glassware, so the Day Group doesn't have one of our own, but we can still enjoy the #chemistree in the Chemistry/ChemEng common room.

📣 Postdoc position in computational materials chemistry available I am looking for a postdoc to join my group and work on computational design of disordered crystalline materials Read more and apply here: www.vacancies.aau.dk/scientific-p... Repost are highly appreciated! #compchem

The Solid State Chemistry Group Christmas Meeting is an annual highlight that roams the UK. Shockingly, it’s my first time inside the University of Birmingham, which has become a magnet for excellent chemists #ChemSky