Jordan Dorrell

New addition for the Day group office?

Choose comp-chem and you won't even have to go into the office!

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

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

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.

Strange way to ask what sector of science people work in.

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!

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

Image of speaker at conference in front of projected slide showing computer simulation results on molecular crystals.

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

Article doesn't mention anything about the UK being bad for research. Merck just complains that the UK doesn't pay enough for drugs and that Trump is pressuring them to invest in US facilities instead.

I don't think it will replace anything. Just how LDA, GGAs, and meta-GGAs can coexist, FFs, MLIPs, and DFT will coexist. MLIPs will just take over some of the tasks where FFs aren't accurate enough and DFT isn't fast enough.

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

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

The modern mix of GPUs and CPUs definitely complicates things. In CSP, people used to benchmark by number of force evaluations but that's not applicable to gen-ML. I wonder if there's any merit in comparing GPU and CPU methods by energy used? It's hardware specific, of course.

for the 8th test, it would be really nice to see compute time taken into account. Perhaps a finite amount of compute could be allocated for each group? This would help to separate the efficiency of the method from the amount of resources thrown at the problem.
There's maybe better solutions though.

If your method can't find the experimental crystal(s), then what's the point? And if it's slower than other methods, why wouldn't I use the faster method?
I think the 7th @ccdc.cam.ac.uk blind test made a really positive change in splitting up structure generation and structure ranking, but

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

Can you do anything to cut the sourness or is this a final product?

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

Someone was just telling me yesterday that I should think about cloud computing! I'd be interested to listen.

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 ...

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

Promotional graphic showing part of a word cloud of structural chemistry terms.

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

Great additions! Are there any plans to add G/Z''? I'd find it immensely helpful to be able to search the CSD by number of molecules in the asymmetric unit, rather than just number of formula units in the asymmetric unit.

Whoa Now: Cautionary Tales from Materials Science

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:

YouTube video by 3D Printy 3D Printed Giant Molecular Kit #education #publicdomain #3dprinting

I've never wanted a 3D printer more:
www.youtube.com/watch?v=iVCQ...
#chemsky #chemistry #3Dprinting

My Chinese girlfriend made congee for me while I was suffering from tonsillitis. Except she also quietly mixed in a century egg.
It was not the comforting meal that I hoped for.

fource_feeld

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…

European-first semiconductor facility launches in Southampton A new facility to build the next generation of semiconductor chips, and the first of its kind in Europe, was opened at the University of Southampton.

www.gov.uk/government/n...

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.

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