Graeme Day
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graemeday.bsky.social
Graeme Day
@graemeday.bsky.social
800 followers 220 following 66 posts
Professor, Head of Digital and Data-Driven Chemistry, School of Chemistry and Chemical Engineering at @unisouthampton.bsky.social
Associate Editor at Chemical Science (@roysocchem.bsky.social)

structure prediction, materials discovery
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graemeday.bsky.social
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
September 24, 2025 at 4:10 PM
graemeday.bsky.social
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
Image of speaker at conference in front of projected slide showing computer simulation results on molecular crystals.
September 12, 2025 at 8:42 AM
graemeday.bsky.social
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
Graph showing the connections between crystal structures as a function of increasing energy. Each connection is represented as a node connecting lines from initial starting structures.
August 26, 2025 at 10:29 AM
graemeday.bsky.social
Congratulations Dr @jennieemartin.bsky.social on an excellent PhD.
Phd candidate stood smiling with two examiners.
July 19, 2025 at 9:38 AM
graemeday.bsky.social
Not the prettiest, but the taste turned out pretty good. Hot, but good.
Two jam jars full of red currant jam.
July 6, 2025 at 3:09 PM
graemeday.bsky.social
Did #chemistswhocook make its way to bluesky from that other place? #chemsky
A bowl of red currant next to a chopping a board with a knife and lots of chili peppers.
July 4, 2025 at 6:04 PM
graemeday.bsky.social
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
View from a train window looking out onto fields.
June 23, 2025 at 4:59 PM
graemeday.bsky.social
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 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.
June 18, 2025 at 8:57 PM
graemeday.bsky.social
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.
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.
June 18, 2025 at 8:57 PM
graemeday.bsky.social
Congratulations Josh Dickman for passing his PhD today and thank you to @marwinsegler.bsky.social for examining the thesis. #compchemsky
@unisouthampton.bsky.social
Photo of PhD student and examiner, standing in front of a whiteboard.
June 6, 2025 at 1:14 PM
graemeday.bsky.social
Nice spot for the long weekend.
Camp site with the sun setting behind trees.
May 2, 2025 at 7:35 PM
graemeday.bsky.social
#mbot robot fun with the kids. Looks like we'll need to add collision detection to our light chasing code.
April 10, 2025 at 5:35 PM
graemeday.bsky.social
Time to send my vote on its long voyage home. #CanadaVotes
Photo of Canadian postal ballot paper.
April 6, 2025 at 9:12 AM
graemeday.bsky.social
We apply the method to search for organic semiconductors, maximising electron mobility. We compare to applying the EA to optimise molecular properties (reorganisation energy) that should improve charge mobility. Optimising directly on the materials property leads to 3x higher mobilities.
Box plot comparing predicted charge mobilities from an evolutionary algorithm using crystal structure prediction to results when optimising molecular properties.
April 3, 2025 at 9:45 PM
graemeday.bsky.social
Evolutionary algorithms (EAs) can be an efficient way to explore chemical space for new molecules with targeted properties.
How about searching for molecules whose crystal structure will give us certain properties? To do this, we needed to embed crystal structure prediction within an EA.
Schematic of an evolutionary algorithm for molecular discovery with crystal structure prediction as part of the fitness assessment.
April 3, 2025 at 9:45 PM
graemeday.bsky.social
Early rise for a day trip to Liverpool and a meeting with our Programme Grant advisory board. #chemsky
Train departures board at 4.50am.
February 11, 2025 at 4:56 AM
graemeday.bsky.social
A nice surprise in the mail today. #FD_data #FaradayDiscussions #chemsky ##compchem @roysocchem.bsky.social
Photo of printed copy of Faraday Discussions on Data-driven Discovery in the Chemical Sciences
February 4, 2025 at 12:43 PM
graemeday.bsky.social
Molecules are frequently near to their ideal, gas phase geometry in CS structures, but there are also many cases where the molecule is significantly strained.
Histogram of the relative energies of molecules in crystal sponge structures relative to their gas phase most stable conformer. The histogram shows a large number at small (less than 5 kJ per mol) energies, but a tail of the distribution that extends past 40 kJ per mol.
January 31, 2025 at 10:13 AM
graemeday.bsky.social
Using QM calculations and conformational searching, we investigate the geometric and energetic influence of the crystal sponge (CS) environment on molecular conformations.
Schematic on a conformational energy surface, indicating points corresponding to the global minimum, local minima and conformations in crystal structures that are not at minima. Energy differences studies in the paper are indicated on the figure: delta energy strain and delta energy conformational
January 31, 2025 at 10:13 AM
graemeday.bsky.social
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.
Photo of the EPFL campus in tge sunshine.
January 24, 2025 at 12:49 PM
graemeday.bsky.social
Congratulations James Bramley on defending his PhD today.
Thanks to Scott Woodley and Simon Coles for examining.
#chemsky
James Bramley stood in front of whiteboard with congratulations message: "Congratulations Dr Bramley" Research group in the pub sitting around a table.
January 16, 2025 at 9:24 PM
graemeday.bsky.social
Congratulations Joe Arnold after his PhD viva today. Thanks to Matthew Dyer and Jon Essex for grilling him for over 4 hours! #chemsky
Photo of Joe Arnold afyer his phd viva, standing in front of whiteboard with message "congratulations Dr Arnold!!"
January 10, 2025 at 11:25 PM
graemeday.bsky.social
I wonder if we can get this little mbot doing some chemistry #chemsky
Photo of a laptop with code on the screen, connected to a small mobile robot.
January 4, 2025 at 1:03 PM
graemeday.bsky.social
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
Photo from christmas meal in a pub. 9 people sat around a table.
December 20, 2024 at 10:57 PM
graemeday.bsky.social
Bing AI-generated summary has discovered my double life.
AI-generated summary from Bing search engine.
December 3, 2024 at 4:44 PM