Jordan Dorrell
@stochasticchemist.bsky.social
Postdoc in the Day Group at the University of Southampton. Interested in methods for crystal structure prediction!
Reposted by Jordan Dorrell
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
Reposted by Jordan Dorrell
Thousands of Londoners have indefinite leave to remain.
They have legal rights and are our friends, neighbours and colleagues, contributing hugely to our city.
Threatening to deport people living and working here legally is unacceptable.
They have legal rights and are our friends, neighbours and colleagues, contributing hugely to our city.
Threatening to deport people living and working here legally is unacceptable.
Farage vows to scrap indefinite leave to remain, placing thousands at risk of deportation
Reform UK plans to force non-citizens to apply for visas with high salary thresholds and no access to NHS services
www.theguardian.com
September 22, 2025 at 10:13 AM
Thousands of Londoners have indefinite leave to remain.
They have legal rights and are our friends, neighbours and colleagues, contributing hugely to our city.
Threatening to deport people living and working here legally is unacceptable.
They have legal rights and are our friends, neighbours and colleagues, contributing hugely to our city.
Threatening to deport people living and working here legally is unacceptable.
I had a fantastic time at the #MMMHub conference this week. I had some really great conversations!
Thank you to all the attendees who voted me runner up for the best poster prize.
I hope to come back next time to talk about even more innovations in crystal structure prediction!
Thank you to all the attendees who voted me runner up for the best poster prize.
I hope to come back next time to talk about even more innovations in crystal structure prediction!
September 19, 2025 at 11:53 AM
I had a fantastic time at the #MMMHub conference this week. I had some really great conversations!
Thank you to all the attendees who voted me runner up for the best poster prize.
I hope to come back next time to talk about even more innovations in crystal structure prediction!
Thank you to all the attendees who voted me runner up for the best poster prize.
I hope to come back next time to talk about even more innovations in crystal structure prediction!
Reposted by Jordan Dorrell
Debuting my bsky.social account with a photo from the first day of the 2025 Materials and Molecular Modelling (MMM) Hub conference at @keeleuniversity.bsky.social . Thrilled to be the local organiser for this exciting event.
September 16, 2025 at 3:29 PM
Debuting my bsky.social account with a photo from the first day of the 2025 Materials and Molecular Modelling (MMM) Hub conference at @keeleuniversity.bsky.social . Thrilled to be the local organiser for this exciting event.
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 7:18 AM
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
Reposted by Jordan Dorrell
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
Interested in CSP? I have a talk and a poster at the MMM Hub conference next month on a new method for improving the efficiency of structure prediction of crystals with more than 1 molecule in the asymmetric unit. See you there!
thomasyoungcentre.org/event/mmm-hu...
#compchem #csp #mmmhub
thomasyoungcentre.org/event/mmm-hu...
#compchem #csp #mmmhub
August 12, 2025 at 9:37 AM
Interested in CSP? I have a talk and a poster at the MMM Hub conference next month on a new method for improving the efficiency of structure prediction of crystals with more than 1 molecule in the asymmetric unit. See you there!
thomasyoungcentre.org/event/mmm-hu...
#compchem #csp #mmmhub
thomasyoungcentre.org/event/mmm-hu...
#compchem #csp #mmmhub
Reposted by Jordan Dorrell
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
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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
It's interesting to see gen-ML models for CSP, but I feel that often there is insufficient evidence to show the efficacy of the method. For any CSP method, I think the two most important questions are:
1: Does it find the experimental crystal(s)?
2: Is it faster than other methods?
#compchemsky
1: Does it find the experimental crystal(s)?
2: Is it faster than other methods?
#compchemsky
June 27, 2025 at 3:17 PM
It's interesting to see gen-ML models for CSP, but I feel that often there is insufficient evidence to show the efficacy of the method. For any CSP method, I think the two most important questions are:
1: Does it find the experimental crystal(s)?
2: Is it faster than other methods?
#compchemsky
1: Does it find the experimental crystal(s)?
2: Is it faster than other methods?
#compchemsky
Reposted by Jordan Dorrell
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 9:00 AM
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
Reposted by Jordan Dorrell
Join our group as a postdoc! Computational design of hypergolic MOFs through the use of machine learning and crystal structure prediction. If you are interested in ML for materials design, this could be for you: euraxess.ec.europa.eu/jobs/351559
#chempostdoc #compchem #CompChemJobs
#chempostdoc #compchem #CompChemJobs
Post-doc (adiunkt)
An announcement for postdoc position in the project entitled "Computational design of next generation rocket fuels based on hypergolic metal-organic frameworks" financed by National Science Centre is ...
euraxess.ec.europa.eu
June 17, 2025 at 12:04 PM
Join our group as a postdoc! Computational design of hypergolic MOFs through the use of machine learning and crystal structure prediction. If you are interested in ML for materials design, this could be for you: euraxess.ec.europa.eu/jobs/351559
#chempostdoc #compchem #CompChemJobs
#chempostdoc #compchem #CompChemJobs
Reposted by Jordan Dorrell
New, searchable fields have been added to existing CSD entries, adding scientific value and analytical potential.
This enrichment allows researchers to interact with structures in entirely new ways.
👀 ccdc-info.com/3HotDJD
#Crystallography #CompChemSky
This enrichment allows researchers to interact with structures in entirely new ways.
👀 ccdc-info.com/3HotDJD
#Crystallography #CompChemSky
June 10, 2025 at 10:10 AM
New, searchable fields have been added to existing CSD entries, adding scientific value and analytical potential.
This enrichment allows researchers to interact with structures in entirely new ways.
👀 ccdc-info.com/3HotDJD
#Crystallography #CompChemSky
This enrichment allows researchers to interact with structures in entirely new ways.
👀 ccdc-info.com/3HotDJD
#Crystallography #CompChemSky
Reposted by Jordan Dorrell
Materials science can be a great place to apply AI/ML techniques. But if you think that makes it less prone to hype and sloppy work, well. . . think again:
Whoa Now: Cautionary Tales from Materials Science
www.science.org
May 28, 2025 at 12:54 PM
Materials science can be a great place to apply AI/ML techniques. But if you think that makes it less prone to hype and sloppy work, well. . . think again:
Reposted by Jordan Dorrell
I was growing what I thought to be a Red Maple (a bonsai kit gift) but today I looked at it and thought “that looks more like a nettle”. Just touched it and, ouch, yes it’s a bloody stinging nettle that I’ve been nurturing. Seems the maple failed to germinate…
May 9, 2025 at 4:33 PM
I was growing what I thought to be a Red Maple (a bonsai kit gift) but today I looked at it and thought “that looks more like a nettle”. Just touched it and, ouch, yes it’s a bloody stinging nettle that I’ve been nurturing. Seems the maple failed to germinate…
Reposted by Jordan Dorrell
AI perpetuates knowledge artefacts. Mind you, a look at PubMed will tell you that humans are pretty good at perpetuating these too.. theconversation.com/a-weird-phra... ht @cyrilpedia.bsky.social
A weird phrase is plaguing scientific papers – and we traced it back to a glitch in AI training data
Once errors creep into the AI knowledge base, they can be very hard to get out.
theconversation.com
April 28, 2025 at 2:28 PM
AI perpetuates knowledge artefacts. Mind you, a look at PubMed will tell you that humans are pretty good at perpetuating these too.. theconversation.com/a-weird-phra... ht @cyrilpedia.bsky.social
Reposted by Jordan Dorrell
Reposted by Jordan Dorrell
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 11:55 AM
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
Reposted by Jordan Dorrell
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 Jordan Dorrell
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 8:01 AM
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.
Reposted by Jordan Dorrell
Can we predict a crystal structure from first principles? This feature explores how computational chemistry is tackling one of materials science’s most complex problems — and where the limits still lie.
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 19, 2025 at 1:24 PM
Reposted by Jordan Dorrell
"Can artificial intelligence be used to design materials that are truly novel?"
I was asked by @ioppublishing.bsky.social JPhys Materials to propose an open question in #AIforScience.
Answers will appear in a special collection. More details: iopscience.iop.org/collections/...
I was asked by @ioppublishing.bsky.social JPhys Materials to propose an open question in #AIforScience.
Answers will appear in a special collection. More details: iopscience.iop.org/collections/...
April 17, 2025 at 4:41 PM
"Can artificial intelligence be used to design materials that are truly novel?"
I was asked by @ioppublishing.bsky.social JPhys Materials to propose an open question in #AIforScience.
Answers will appear in a special collection. More details: iopscience.iop.org/collections/...
I was asked by @ioppublishing.bsky.social JPhys Materials to propose an open question in #AIforScience.
Answers will appear in a special collection. More details: iopscience.iop.org/collections/...
I'm getting to this a bit late, but I've just read this fantastic review of high Z' crystals/CSP by Paul Waddell in @crystengcomm.rsc.org .
Definitely a paper I'll be coming back to in the future:
pubs.rsc.org/en/content/a...
#csp #compchemsky #chemistry #crystallography
Definitely a paper I'll be coming back to in the future:
pubs.rsc.org/en/content/a...
#csp #compchemsky #chemistry #crystallography
A lot to unpack: a decade in high Z′ crystal structures
Crystal structures that form with more than one molecule in the asymmetric unit (Z′ > 1) are a fascinating and important, if overlooked, aspect of crystal engineering. With the recent publication of t...
pubs.rsc.org
April 11, 2025 at 4:43 PM
I'm getting to this a bit late, but I've just read this fantastic review of high Z' crystals/CSP by Paul Waddell in @crystengcomm.rsc.org .
Definitely a paper I'll be coming back to in the future:
pubs.rsc.org/en/content/a...
#csp #compchemsky #chemistry #crystallography
Definitely a paper I'll be coming back to in the future:
pubs.rsc.org/en/content/a...
#csp #compchemsky #chemistry #crystallography
Reposted by Jordan Dorrell
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.
April 7, 2025 at 11:04 AM
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.