Congratulations @jennieemartin.bsky.social on this publication. This work develops a similarity kernel for comparing molecular crystal structures, with evaluation on several ML tasks applied to CSP. It's great to see this out now in Crystal Growth & Design @acs.org. #chemSky #compChemSky

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

If you're attending the Materials and Molecular Modelling Hub #MMMHub conference this week, go listen to Jordan Dorrell: "Sensible Asymmetric Units for Crystal Exploration". These are new methods in crystal structure prediction aimed at better efficiency for complex structures. #compchemSky #ChemSky

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

Congratulations @jennieemartin.bsky.social on this work. The study adapts the SOAP (smooth overlap of atomic positions) kernel to molecular crystals and evaluates the resulting kernel for applications to crystal structure prediction landscapes. doi.org/10.26434/che... #CompChemSky #ChemSky

Congratulations @aicooper.bsky.social on the award of the @royalsociety.org Davy Medal "for creating innovative digital approaches to chemistry that combine first-principles computational chemistry, autonomous robots and artificial intelligence." #RSMedals A very well deserved award!

If you're at the 25th European crystallographic meeting in Poznan, I'll recommend MS43 – "Simulating and predicting structure" at 14:00 on Wed. Pedro Juan Royo from our group will be presenting on our methods for mapping the interconnectivity of predicted crystal structures. #CompChemSky #ChemSky

@chemistryworld.com article on our recent @chemicalscience.rsc.org paper. #compchemsly #chemsky 'CrystalGPT’ set to enhance how chemists design crystals in silico www.chemistryworld.com/news/crystal...

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

Did #chemistswhocook make its way to bluesky from that other place? #chemsky

On my way home after a day visiting the Warwick Centre for Predictive Modelling. Thanks for the invitation to speak and for the many interesting meetings. #compchemsky

Now published in @chemicalscience.rsc.org and highlighted as a #ChemSciPicks. Great work by @ffmmgg.bsky.social. Collab with @aicooper.bsky.social A Universal Foundation Model for Transfer Learning in Molecular Crystals #compchemsky #chemsky @unisouthampton.bsky.social @liverpooluni.bsky.social

Have a look through our most popular 2024 papers in Chemical Science in Physical, Computational & Theoretical Chem. #chemsky #compchemsky and it's all Open Access.

Alchemy Frontier Fund 2025 now open (aichemy.ac.uk/aichemy-fron...). Apply for 2-year projects of up to £1.25m to advance the frontiers of AI for chemistry. Deadline = Sept 12th 2025. Webinar to launch the fund on June 18th. For information, email: [email protected] @ukri.org #EPSRC #AI

Congratulations Josh Dickman for passing his PhD today and thank you to @marwinsegler.bsky.social for examining the thesis. #compchemsky @unisouthampton.bsky.social

💡Big ideas need big backing… Something major is coming — our Large Funding Call is almost here, with up to £1M in grants up for grabs! 💰🚀 Think bold. Think transformative. Details landing soon. Stay close. 👀 #FundingOpportunity #ResearchFunding #Innovation #BigIdeasBigImpact #AIchemyHub

Nice spot for the long weekend.

Hoping for a good result overnight. 🇨🇦 #canadavotes

Exciting new work, just published and Open Access. High proton conductivity in N-MOFs #ChemSky #CompChemSky

Machine learning force fields make once-costly #CompChem problems tractable. Here, we tackle temperature-activated defect dynamics. I learned a lot w/ @ireaml.bsky.social & Johan on this project (discussions got deep). #OpenAccess in @chemicalscience.rsc.org this week: pubs.rsc.org/en/content/a...

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

🧪✨ The AIchemy team is busy behind the scenes planning workshops, training sessions, and exciting events! Want to be the first to hear about it all? 📩 Sign up to our mailing list and stay in the loop: buff.ly/6kMzOYm Big things are coming — don’t miss out! 🚀 #AIchemy #Workshops #Training #Events

#mbot robot fun with the kids. Looks like we'll need to add collision detection to our light chasing code.

Congratulations on the poster prize at the Chemical and materials machine learning school @sophiebennett.bsky.social

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.

Time to send my vote on its long voyage home. #CanadaVotes

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!

We are pleased to announce that our 2024 most popular article collections are now online! Check out the links below for the most popular articles from last year in your field: Analytical Chemistry pubs.rsc.org/en/jour... Catalysis pubs.rsc.org/en/jour...

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...

Now out in Chemical Science doi.org/10.1039/D4SC... #compchem

Our afternoon session included insightful talks on human-in-the-loop systems, robotics, and AI tools, before finishing with a thought-provoking discussion on Responsible AI. We then wrapped up the day with everyone’s favorite—networking drinks! #AI #Robotics #ResponsibleAI #Networking

#compchem TcESTIME: predicting high-temperature hydrogen-based superconductors (Trinidad Novoa, Julia Contreras-García, collaborations Nicolas Sisourat, Yvon Maday) doi.org/10.1039/D4SC...

Just out in Chemical Science is collaborative work from the Ashbrook and Morris groups with researchers at Cardiff University that uses in situ NMR spectroscopy to understand the mechanism of non-traditional zeolite synthesis. Link pubs.rsc.org/en/content/a...

Train delays on the way to the @aichemyhub.bsky.social annual conference ☹️

"The influence of the crystal sponge framework on guest molecule conformation." If you haven't already seen it don't miss this #OpenAccess article in issue 10 by @graemeday.bsky.social and colleagues! 👀👇 🔗 doi.org/10.1039/D4CE... 📍@unisouthampton.bsky.social #ChemSky 🧪

Good morning #chemsky 👋 You can now find us @faradaydiscussions.rsc.org 🥳 We are a unique scientific meeting and publication, covering a variety of topics in rapidly developing areas of the physical sciences. Follow us and join the conversation!

Early rise for a day trip to Liverpool and a meeting with our Programme Grant advisory board. #chemsky

A nice surprise in the mail today. #FD_data #FaradayDiscussions #chemsky ##compchem @roysocchem.bsky.social

Paper by @eleanormsoper.bsky.social just out in @crystengcomm.bsky.social We performed this work to help interpret structural & conformational information for small organic molecules obtained from the crystal sponge method. pubs.rsc.org/en/content/a...

Grappa is out: pubs.rsc.org/en/content/a... We are looking forward to feedback from and extensions by the community! Try it out for your favorite (bio)molecules - ligands, post-translational modifications, metal-enzymes, DNA, ...

Bye for now, #EPFL. It was an honor to be asked to speak at this meeting organized for Lyndon's 60th. memento.epfl.ch/event/60th-b... I expect this sunshine to follow me home to the UK.

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

Congratulations Joe Arnold after his PhD viva today. Thanks to Matthew Dyer and Jon Essex for grilling him for over 4 hours! #chemsky

I wonder if we can get this little mbot doing some chemistry #chemsky

HNY

I found this starter pack for #compchem useful: go.bsky.app/Qc4frbt Thanks @marwinsegler.bsky.social !

A preprint to end the year with: Molecular Crystal Representation from Transformers (MCRT) is pre-trained on over 700,000 crystal structures, ready for fine-tuning for property prediction. #chemsky #compchem

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

Bing AI-generated summary has discovered my double life.