Graeme Day

Phd candidate stood smiling with two examiners.

Congratulations Dr @jennieemartin.bsky.social on an excellent PhD.

Thanks for the comments!

‘CrystalGPT’ set to enhance how chemists design crystals in silico Model for predicting molecular crystal properties is readily adaptable to specific tasks, even with limited data

@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...

Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation Organic molecular crystals offer a broad spectrum of potential applications. The vast number of possible molecules is both an opportunity and a challenge, because of the prohibitive expense of exhaust...

corrected link to Jay's preprint: doi.org/10.26434/che...

and
Jay Johal is presenting poster 129: "Exploring organic chemical space using crystal structure prediction informed evolutionary design," work related to his recent Chemrxiv preprint: lnkd.in/egJe-NDM

4/4

2) Sophie Bennett, also on Monday, at 17.20 in soft matter and biomaterials, speaking on "Guiding the discovery of non-linear optical materials with crystal structure prediction"

3/4

1) Joe Glover 15.20 on Monday in the nano and porous materials session: "Crystal structure prediction of porous isoreticular non-metal organic frameworks"

2/4

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

Two jam jars full of red currant jam.

Not the prettiest, but the taste turned out pretty good. Hot, but good.

Something like that... possibly. Needed to pick the red currant before the birds ate them, and had a bag full of frozen chillis from last year.
Improvising from there.

A bowl of red currant next to a chopping a board with a knife and lots of chili peppers.

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

View from a train window looking out onto fields.

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

Figure showing correlation plots of MCRT predictions vs actual values for a range of properties: lattice energies, methane capacity, methane diffusivity, charge mobility and bulk modulus. The correlation is good in all cases. Errors and correlation coefficients are shown in the figure.

Predictive capabilities are assessed when fine-tuned for a range of properties: bulk modulus of small molecule crystal structures, charge carrier mobility in organic semiconductors, CH4 diffusivity & deliverable capacity in porous structures, and lattice energies for assessing polymorph stability.

Figure showing the tasks involved in pre-training of the MCRT foundation model: masked atom prediction, atom pair classification, crystal density prediction and symmetry element prediction.

The Molecular Crystal Representation from Transformers (MCRT) model is pre-trained on over 700,000 molecular crystal structures, ready for fine-tuning for property prediction.

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: funding@aichemy.ac.uk @ukri.org #EPSRC #AI

Photo of PhD student and examiner, standing in front of a whiteboard.

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

Camp site with the sun setting behind trees.

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

Graphic abstract with the text "Defect free energy" and illustrations of four entropy components that are studied in the paper

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.

Photo of Canadian postal ballot paper.

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

Photo of entrance to school of Chemistry and chemical engineering at University of Southampton

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!