Lightnews — Scholar-powered news

Graeme Day @graemeday.bsky.social · 14d

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

1 5 11

Graeme Day @graemeday.bsky.social · 23d

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

Jordan Dorrell @stochasticchemist.bsky.social · 23d

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

2 4

Graeme Day @graemeday.bsky.social · 26d

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.

4 13

Graeme Day @graemeday.bsky.social · 29d

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

1 5

Graeme Day @graemeday.bsky.social · Aug 27

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!

The Royal Society @royalsociety.org · Aug 27

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

4

Graeme Day @graemeday.bsky.social · Aug 27

Hi. We do currently calculate (upper bounds for) energy barriers between structures. We do get some insight into transition pathways from the calculations, but are doing other work along those lines to get more info on pathways - more to come soon.

2

Graeme Day @graemeday.bsky.social · Aug 26

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.

1 2 6

Graeme Day @graemeday.bsky.social · Jul 19

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

Phd candidate stood smiling with two examiners.

5

Graeme Day @graemeday.bsky.social · Jul 18

Thanks for the comments!

1

Graeme Day @graemeday.bsky.social · Jul 18

@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

Model for predicting molecular crystal properties is readily adaptable to specific tasks, even with limited data

www.chemistryworld.com

1 3 10

Graeme Day @graemeday.bsky.social · Jul 7

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

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...

doi.org

1

Graeme Day @graemeday.bsky.social · Jul 7

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

This link will take you to a page that’s not on LinkedIn

lnkd.in

1 1

Graeme Day @graemeday.bsky.social · Jul 7

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 1

Graeme Day @graemeday.bsky.social · Jul 7

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

1 1

Graeme Day @graemeday.bsky.social · Jul 7

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 6

Graeme Day @graemeday.bsky.social · Jul 6

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

1 3

Graeme Day @graemeday.bsky.social · Jul 4

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.

2

Graeme Day @graemeday.bsky.social · Jul 4

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.

3 24

Graeme Day @graemeday.bsky.social · Jun 23

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.

6

Graeme Day @graemeday.bsky.social · Jun 18

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.

1

Graeme Day @graemeday.bsky.social · Jun 18

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.

1 2

Graeme Day @graemeday.bsky.social · Jun 18

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

Chemical Science @chemicalscience.rsc.org · Jun 18

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

1 6 20

Graeme Day @graemeday.bsky.social · Jun 17

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.

Chemical Science @chemicalscience.rsc.org · Jun 16

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:

A promotional slide for the Chemical Science themed collection on most popular work in the area of physical, theoretical and computational chemistry from 2024

5 10

Reposted by Graeme Day

Andy Cooper @aicooper.bsky.social · Jun 10

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

1 6 8

Graeme Day @graemeday.bsky.social · Jun 6

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.

1 1 10