Growing crystals has always been half science & half art, and the battle between polymorphs involves the competing drivers of thermodynamic stability & kinetic control. @rachelbrazil.bsky.social www.chemistryworld.com/features/the...

The curious case of disappearing polymorphs

From crystallographers' beards to billion-dollar lawsuits, the phenomenon of disappearing polymorphs has puzzled chemists for decades. Now researchers are finally unravelling the science behind why st...

chemistryworld.com

We have a fully funded PhD position (UK students only) at @uobchemistry.bsky.social to work on #multiscale #modelling and #ML of organic #materials! Details www.grynova-ccc.org/jobs.html #chemsky #PhDjobs #chemPhD Please spread the word!

📢 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 👉

Postdoctoral Research Associate in AI/Ml-Driven Chemical Discovery - Grade 7 at University of Liverpool

Apply now for the Postdoctoral Research Associate in AI/Ml-Driven Chemical Discovery - Grade 7 role on jobs.ac.uk - the leading job board for higher education jobs. View details.

buff.ly

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

Alchemy@aichemyhub.bsky.social · 6mo ago

🌟 Applications are now open for the Next Generation of AI Chemists Programme, a funded opportunity for penultimate-year undergraduates from backgrounds under-represented in chemistry. 📍 Imperial London | 📅 6–7 July 2026 (in person) 👉 Apply here: buff.ly/MLfs9Zg

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

Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials

Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we demonstrate the high-throughput exploration of t...

arxiv.org

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.

Farage vows to scrap indefinite leave to remain, placing thousands at risk of deportation

Reform UK plans to force non-citizens to apply for visas with high salary thresholds and no access to NHS services

theguardian.com

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... #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

Post-doc (adiunkt)

An announcement for postdoc position in the project entitled "Computational design of next generation rocket fuels based on hypergolic metal-organic frameworks" financed by National Science Centre is ...

euraxess.ec.europa.eu

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:

Whoa Now: Cautionary Tales from Materials Science

science.org

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

3D Printed Giant Molecular Kit #education #publicdomain #3dprinting

YouTube video by 3D Printy

youtube.com

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…

www.gov.uk/government/n...

European-first semiconductor facility launches in Southampton

A new facility to build the next generation of semiconductor chips, and the first of its kind in Europe, was opened at the University of Southampton.

gov.uk

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

A weird phrase is plaguing scientific papers – and we traced it back to a glitch in AI training data

Once errors creep into the AI knowledge base, they can be very hard to get out.

theconversation.com

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

Nonmetal Organic Frameworks Exhibit High Proton Conductivity

Porous materials, such as metal–organic frameworks (MOFs) and porous organic salts, are promising materials for proton conduction. Recently, we developed a new subclass of porous materials, isoreticul...

pubs.acs.org

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

Chemistry World@chemistryworld.com · last yr.

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.

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.

Crystal clear structure prediction

As the clouds clear on computational crystal structure prediction, is the technique ready to empower mainstream materials research? James Mitchell Crow reports

chemistryworld.com