Graeme Day
@graemeday.bsky.social
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
Associate Editor at Chemical Science (@roysocchem.bsky.social)
structure prediction, materials discovery
A new preprint from our team @unisouthampton.bsky.social
Can machine learning predict the space group preference of organic molecules?
Work by Hannah Gittins exploring random forest and graph neural network models to predict space group preferences of organic molecules.
doi.org/10.26434/che...
Can machine learning predict the space group preference of organic molecules?
Work by Hannah Gittins exploring random forest and graph neural network models to predict space group preferences of organic molecules.
doi.org/10.26434/che...
November 26, 2025 at 8:27 AM
A new preprint from our team @unisouthampton.bsky.social
Can machine learning predict the space group preference of organic molecules?
Work by Hannah Gittins exploring random forest and graph neural network models to predict space group preferences of organic molecules.
doi.org/10.26434/che...
Can machine learning predict the space group preference of organic molecules?
Work by Hannah Gittins exploring random forest and graph neural network models to predict space group preferences of organic molecules.
doi.org/10.26434/che...
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
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
Really happy to see my PhD work now published in Crystal Growth & Design with @micheleceriotti.bsky.social and @graemeday.bsky.social
I worked on this through the whole PhD journey and its really nice to have it out and share it!
pubs.acs.org/doi/10.1021/...
#compchem #chemsky
I worked on this through the whole PhD journey and its really nice to have it out and share it!
pubs.acs.org/doi/10.1021/...
#compchem #chemsky
An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction
We adapted an existing approach to identifying stabilizable crystal structures from prediction sets─the Generalized Convex Hull (GCH)─to improve its application to molecular crystal structures. This w...
pubs.acs.org
October 27, 2025 at 5:34 PM
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
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
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
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
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
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
#compchem
September 16, 2025 at 7:46 AM
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
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
September 12, 2025 at 8:42 AM
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
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
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
September 10, 2025 at 4:05 AM
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
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!
A very well deserved award!
We are happy to announce the winners of the Royal Society's medals and awards for 2025. “[They] have all made outstanding contributions to science and its applications for the benefit of humanity." said Sir Adrian Smith PRS. Meet the winners: #RSMedals royalsociety.org/news/2025/08...
Invisibility cloak pioneer Sir John Pendry awarded Royal Society’s top prize | Royal Society
The Royal Society announces the medals and awards recipients 2025
royalsociety.org
August 27, 2025 at 9:45 PM
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!
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
Pedro Juan Royo from our group will be presenting on our methods for mapping the interconnectivity of predicted crystal structures.
#CompChemSky #ChemSky
August 26, 2025 at 10:29 AM
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
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...
'CrystalGPT’ set to enhance how chemists design crystals in silico
www.chemistryworld.com/news/crystal...
‘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
www.chemistryworld.com
July 18, 2025 at 7:13 PM
@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...
'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
1/4
July 7, 2025 at 8:27 AM
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
1/4
Did #chemistswhocook make its way to bluesky from that other place? #chemsky
July 4, 2025 at 6:04 PM
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
#compchemsky
June 23, 2025 at 4:59 PM
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
#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
A Universal Foundation Model for Transfer Learning in Molecular Crystals
#compchemsky #chemsky
@unisouthampton.bsky.social @liverpooluni.bsky.social
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
Read the full paper here: doi.org/10.1039/D5SC...
#ChemSky
June 18, 2025 at 8:57 PM
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
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.
and it's all Open Access.
Our #ChemSciMostPopular collection for work in Physical, Computational & Theoretical Chemistry is now available online!
The collection, like all papers published in the journal, is entirely free to read:
pubs.rsc.org/en/jour...
Check out some of these 🔥HOT🔥 articles:
The collection, like all papers published in the journal, is entirely free to read:
pubs.rsc.org/en/jour...
Check out some of these 🔥HOT🔥 articles:
June 17, 2025 at 1:37 PM
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.
and it's all Open Access.
Reposted by Graeme Day
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
June 10, 2025 at 7:34 AM
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
@unisouthampton.bsky.social
June 6, 2025 at 1:14 PM
Congratulations Josh Dickman for passing his PhD today and thank you to @marwinsegler.bsky.social for examining the thesis. #compchemsky
@unisouthampton.bsky.social
@unisouthampton.bsky.social
Reposted by Graeme Day
💡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
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
May 22, 2025 at 8:02 AM
💡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
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.
May 2, 2025 at 7:35 PM
Nice spot for the long weekend.
Hoping for a good result overnight. 🇨🇦 #canadavotes
April 28, 2025 at 9:59 PM
Hoping for a good result overnight. 🇨🇦 #canadavotes
Exciting new work, just published and Open Access.
High proton conductivity in N-MOFs
#ChemSky #CompChemSky
High proton conductivity in N-MOFs
#ChemSky #CompChemSky
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
April 24, 2025 at 12:32 PM
Exciting new work, just published and Open Access.
High proton conductivity in N-MOFs
#ChemSky #CompChemSky
High proton conductivity in N-MOFs
#ChemSky #CompChemSky
Reposted by Graeme Day
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...
#OpenAccess in @chemicalscience.rsc.org this week: pubs.rsc.org/en/content/a...
April 24, 2025 at 7:00 AM
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...
#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
@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.
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
www.chemistryworld.com
April 23, 2025 at 3:13 PM
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
@chemistryworld.com feature on crystal structure prediction, its challenges and the impact that it is having on materials discovery.
#chemsky #compchemsky
Reposted by Graeme Day
🧪✨ 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
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
April 10, 2025 at 12:06 PM
🧪✨ 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
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
Congratulations on the poster prize at the Chemical and materials machine learning school @sophiebennett.bsky.social
🎉 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! 🌟🧪🤖
🏆 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! 🌟🧪🤖
April 7, 2025 at 12:23 PM
Congratulations on the poster prize at the Chemical and materials machine learning school @sophiebennett.bsky.social