Now online: Article by C. Michael McGuirk & co-workers A permanently porous chalcogen-bonded organic framework www.nature.com/articles/s44... ($) #Chemsky

A permanently porous chalcogen-bonded organic framework - Nature Synthesis

A permanently porous organic framework assembled and stabilized solely by non-covalent chalcogen bonding is reported. Empirical and computational studies reveal the characteristic influence of the ope...

nature.com

Check out how such notorious glass formers as #IonicLiquids can be tamed by #CrystalStructurePrediction in our recent #JCTC @pubs.acs.org paper. Thanks to @graemeday.bsky.social for a fruitful collaboration! #CompChem #chemsky pubs.acs.org/doi/10.1021/...

Crystal Structure Prediction for Aprotic Ionic Liquids – Searching for the Unknown

Ionic liquids (ILs) represent an extensively studied class of materials. Nevertheless, their solid state has often been overlooked, leading to frequent knowledge gaps about their phase behavior or cry...

pubs.acs.org

It's been an exciting couple of days in our birdhouse.

Do you want quick insight on the crystal packing preferences of a new molecule, and can't wait for complete crystal structure prediction results? Check out @jennieemartin.bsky.social 's template CSP method. Template CSP makes use of existing CSP landscapes to accelerate new predictions. #compchem

Jennie Martin@jennieemartin.bsky.social · 4mo ago

Pleased to share my latest pre-print with @graemeday.bsky.social chemrxiv.org/doi/full/10.... This is a proof of concept work for a means of fast CSP by forming and optimising analogues of previously predicted crystal structures of similar molecules #chemsky #compchemsky

⏳3 days to go! Nominations for the 2026 Chemical Science Lectureship in digital chemistry close on 13 March. See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. #CompChem #MLChem #AIChem #MachineLearning

We're pleased to share this preprint on @chemrxiv.org Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State 40+ million predicted crystal structures + accurate ML potentials for organic molecular crystals chemrxiv.org/doi/full/10.... 1/10

We are looking forward to receiving your digital chemistry Lectureship nominations! Please see here for details: rsc.li/chemsci-lectu... #CompChem #MLChem #AIChem #MachineLearning

It's great to see Pedro's work on this week's cover of @chemicalscience.rsc.org

Chemical Science@chemicalscience.rsc.org · 6mo ago

Issue 7 is here! #ChemSciCovers Our front cover this week features Graeme M. Day and Pedro Juan-Royo 'From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes' 🔗 doi.org/10.1039/D5SC...

🔥 New and HOT in Chemical Science! “Exciton trapping with a twist” by Eric Vauthey et al. from the University of Geneva. Read it for free here: pubs.rsc.org/doi/D5S...

It's great to see this preprint out. doi.org/10.26434/che... This work is a step towards making crystal structure prediction more affordable for complex molecular materials where the unit cell contains multiple symmetry-independent molecules. Congratulations @stochasticchemist.bsky.social

Fast Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units

Effective crystal structure prediction (CSP) relies on thorough exploration of potential energy surfaces (PES). For this reason, molecular CSP has historically focussed on simple crystals with a singl...

doi.org

Jordan Dorrell@stochasticchemist.bsky.social · 8mo ago

Super excited to get this preprint online with @graemeday.bsky.social ! With SAUCE, we significantly improve on the efficiency of random structure searching for crystals containing multiple symmetry-independent molecules! chemrxiv.org/engage/chemr... #compchem #csp

The Chemical Science team welcomes Xianfeng Li from the Dalian Institute of Chemical Physics, Chinese Academy of Sciences, China as an Associate Editor! Professor Li will be handling research on electrochemical energy storage and batteries.

This is great, @jennieemartin.bsky.social. Thanks for putting the time and work into this. @unisouthampton.bsky.social

Jennie Martin@jennieemartin.bsky.social · 8mo ago

Gave my first ever full #outreach talk today Headed to a local secondary school, with another school joining online, to talk to students about crystal structure prediction Really enjoyed the experience - the students were engaged and asked great, intelligent questions! #chemsky #compchemsky

I'm excited to share the latest paper from our team, just published in Nature Communications: rdcu.be/eRTSs "Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation" #compchemsky #chemsky 1/n

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...

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

Jennie Martin@jennieemartin.bsky.social · 10mo ago

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

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

Jordan Dorrell@stochasticchemist.bsky.social · 11mo ago

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

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

An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction

We adapted an existing approach to identifying stabilisable crystal structures from prediction sets - the Generalised Convex Hull (GCH) - to improve its application to molecular crystal structures. Th...

doi.org

Jennie Martin@jennieemartin.bsky.social · 11mo ago

I'm very pleased to say my first preprint, with @graemeday.bsky.social and @micheleceriotti.bsky.social is now online! This is the main work of my PhD, adapting a similarity kernel to be more suited for exploring molecular CSP landscapes #compchemsky #chemsky #compchem doi.org/10.26434/che...

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 · 11mo ago

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...

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...

‘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

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

Chemical Science@chemicalscience.rsc.org · last yr.

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

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 · last yr.

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:

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

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