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
📢 We’re hiring!
Join us as a Postdoctoral Research Associate in AI/ML-Driven Chemical Discovery
Work at the intersection of AI, machine learning & chemistry on cutting-edge research.
📍 Liverpool | ⏰ Apply by 20 Feb 2026
👉
Join us as a Postdoctoral Research Associate in AI/ML-Driven Chemical Discovery
Work at the intersection of AI, machine learning & chemistry on cutting-edge research.
📍 Liverpool | ⏰ Apply by 20 Feb 2026
👉
Postdoctoral Research Associate in AI/Ml-Driven Chemical Discovery - Grade 7 at University of Liverpool
Apply now for the Postdoctoral Research Associate in AI/Ml-Driven Chemical Discovery - Grade 7 role on jobs.ac.uk - the leading job board for higher education jobs. View details.
buff.ly
February 6, 2026 at 7:45 AM
📢 We’re hiring!
Join us as a Postdoctoral Research Associate in AI/ML-Driven Chemical Discovery
Work at the intersection of AI, machine learning & chemistry on cutting-edge research.
📍 Liverpool | ⏰ Apply by 20 Feb 2026
👉
Join us as a Postdoctoral Research Associate in AI/ML-Driven Chemical Discovery
Work at the intersection of AI, machine learning & chemistry on cutting-edge research.
📍 Liverpool | ⏰ Apply by 20 Feb 2026
👉
Reposted by Jordan Dorrell
🌟 Applications are now open for the Next Generation of AI Chemists Programme, a funded opportunity for penultimate-year undergraduates from backgrounds under-represented in chemistry.
📍 Imperial London | 📅 6–7 July 2026 (in person)
👉 Apply here: buff.ly/MLfs9Zg
📍 Imperial London | 📅 6–7 July 2026 (in person)
👉 Apply here: buff.ly/MLfs9Zg
February 5, 2026 at 10:02 AM
Reposted by Jordan Dorrell
I have a three-year PDRA position to work on the development of adaptive embedding methods. Please share this with anyone who may be interested. #CompChem www.ucl.ac.uk/work-at-ucl/...
UCL – University College London
UCL is consistently ranked as one of the top ten universities in the world (QS World University Rankings 2010-2022) and is No.2 in the UK for research power (Research Excellence Framework 2021).
www.ucl.ac.uk
January 19, 2026 at 1:02 PM
I have a three-year PDRA position to work on the development of adaptive embedding methods. Please share this with anyone who may be interested. #CompChem www.ucl.ac.uk/work-at-ucl/...
During my PhD I had the pleasure of collaborating with the Arhangelskis group to do CSP on MOFs. Most of the work here was done by Yizhi (Catherine) Xu who generated and optimised MOFs with up to 16 formula units!
The preprint is online now!
arxiv.org/abs/2601.05097
#compchem #csp
The preprint is online now!
arxiv.org/abs/2601.05097
#compchem #csp
Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we demonstrate the high-throughput exploration of t...
arxiv.org
January 9, 2026 at 11:19 AM
During my PhD I had the pleasure of collaborating with the Arhangelskis group to do CSP on MOFs. Most of the work here was done by Yizhi (Catherine) Xu who generated and optimised MOFs with up to 16 formula units!
The preprint is online now!
arxiv.org/abs/2601.05097
#compchem #csp
The preprint is online now!
arxiv.org/abs/2601.05097
#compchem #csp
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
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
December 16, 2025 at 7:34 PM
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
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
"OXTAL: AN ALL-ATOM DIFFUSION MODEL FOR
ORGANIC CRYSTAL STRUCTURE PREDICTION" was put into preprint (arXiv:2512.06987) this weekend! We've seen some decent generative models for inorganic CSP but this model marks a big step forward for generative models for organic crystals!
1/12 #compchem
ORGANIC CRYSTAL STRUCTURE PREDICTION" was put into preprint (arXiv:2512.06987) this weekend! We've seen some decent generative models for inorganic CSP but this model marks a big step forward for generative models for organic crystals!
1/12 #compchem
December 10, 2025 at 8:38 PM
"OXTAL: AN ALL-ATOM DIFFUSION MODEL FOR
ORGANIC CRYSTAL STRUCTURE PREDICTION" was put into preprint (arXiv:2512.06987) this weekend! We've seen some decent generative models for inorganic CSP but this model marks a big step forward for generative models for organic crystals!
1/12 #compchem
ORGANIC CRYSTAL STRUCTURE PREDICTION" was put into preprint (arXiv:2512.06987) this weekend! We've seen some decent generative models for inorganic CSP but this model marks a big step forward for generative models for organic crystals!
1/12 #compchem
Reposted by Jordan Dorrell
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
"Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation"
#compchemsky #chemsky
1/n
November 27, 2025 at 10:50 AM
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
"Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation"
#compchemsky #chemsky
1/n
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
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
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
