Jason Cole @theduckmachine.bsky.social

📢 The 7th Crystal Structure Prediction (CSP) Blind Test results are out! CSP, predicting a crystal structure from a 2D formula, is a grand challenge in chemistry. Solving it would expedite world changing R&D. This test lets scientists advance methods. ccdc-info.com/3NyZJ5b

@MichaelRosenYes Sorry! Hadn't seen that before! Going to buy that.

Volume one

@MichaelRosenYes You need to find a decent young aspiring illustrator to do cartoons to all your cat tweets and turn it into a book!

Cats: Wossat noise? Me: A drill? Cats: It's not mechanical, silly. It's an animal. Me: A sander? Cats: That's an animal. Me: I'm not going to say it's an animal or you'll kill it. Cats: As if. Me: It's an alarm. Cats: Gottit! It's a squirrel. We're gonna get it. Me: As if.

I am happy to share that our preprint on benchmarking structure-based 3D molecular generative models is online: arxiv.org/abs/2407.04424. Thanking my co-authors @AndreasBenderUK , @mccabe_p_ and @JasonColeCCDC 1/10

✖ Polling stations are open from 7am-10pm tomorrow across Cambridge for the general election ✖Don't forget to bring photo ID to the polling station in order to vote ✖If you need any assistance just ask a member of staff Find out more here: cambridge.gov.uk/elections-and-…

@bossy_mare @Rob_Marley_VO She is so right.

@Rob_Marley_VO When I started my PhD, I was seeking a safe harbor in the job market devastation that was the early 2000's. I was looking for something to hope for, something to grow into. Passion came later. If someone had told me I needed it up front, I might have quit right there.

@computermuseum Small suggestion .. Try to be open on bank holidays. People are more likely to be able to visit a museum then, because they are on holiday ...

The museum is closed this Bank Holiday Monday (6th May) We are open again our usual hours from Wednesday the 8th of May

@amacullen @AdamLBrown3 @MartinSLewis We went through a massive bun fight with British Gas. Be very persistent, don't let them get away with it. Also keep records. In our case it was completely inaccurate. They deleted the historical records too but we'd kept a screen shot before hand of the web page.

@AdamLBrown3 @MartinSLewis How did it get resolved, AB?

Got any questions on energy bills especially whether to fix or not? Fixes are a smidge cheaper so is it time. That's a subject on my podcast today, so if you've a Q on it, just ask by reply and producers will select some to be read out...

@GntlmnScientist @biochem_fan @gonenlab Not many electrons in hydrogen so I'm guessing they're hard to resolve

@biochem_fan @gonenlab Nice! But, where are the hydrogens? 😝

New MicroED raw data at XRDa "MicroED dataset of a Ni complex" xrda.pdbj.org/entry/250 "MicroED dataset of a tricyclic bromine compound" xrda.pdbj.org/entry/251 These were non-target compounds serendipitously found on grids.

Delighted to see this published in @CGD_ACS! Impactful insights into the role of entropy in crystal structures. With Cameron Wilson, Simon Parsons, Heike & Jan at @EdinburghChem, as well as Jeff at @isisneutronmuon. #crystallography doi.org/10.1021/acs.cg…

Update from our Data Integrity team on our ongoing investigations in to structures associated with a pre-print on a papermill in crystallography. 🔗ccdc-info.com/3SluONu

Augmented Reality for Enhanced Visualization of MOF Adsorbents pubs.acs.org/doi/10.1021/ac… @lawsonglasby @oktavian_rama @cordiner_joan @JasonColeCCDC @MoghadamPeyman @ccdc_cambridge #JCIM Vol63 Issue19 #ApplicationNotes

Visualising MOFs with AR: thanks to my curious student, Dinusha!

This afternoon we hosted the Cambridge #Cheminformatics Meeting. Topics covered included structure-based drug design, deep learning for scraping, curating, and registering compounds, and distributed HPC workflow with covalent. @Cambridge_Uni @agnostiqHQ #drugdiscovery

Crystallography Education: Our article on “Golden Oldies” articles that should be read is now online journals.iucr.org/e/issues/2023/… @ActaCrystE We also offer comments how these articles fit into the ‘philosophy of science progress’. @iucr @ECA_social @ACAxtal @britcryst @IUCr2023

pubs.acs.org/doi/10.1021/ac… Excellent collaborative work with the @ccdc_cambridge , @JasonColeCCDC, @MoosaviSMohamad, @JoanCordiner1 and most important of all, my great students.@uclchemeng @MOF_papers

@curiouswavefn Be careful what you tell it. google.com/url?q=https://…

Interesting how chatGPT is almost turning into a mirror for our stream of consciousness. This is the diversity of things I have been asking it about in the last few days.

I am thrilled to see my review on 3D molecular generative models published in Current Opinion in Structural Biology: sciencedirect.com/science/articl… @AndreasBenderUK @JasonColeCCDC @mccabe_p_

New research paper in @RoySocChem journal presents a workflow with significant advantages over previous methods with wide applications in catalyst design including pharmaceutical process development. hubs.ly/Q01JlDdG0 #Crystallography #Catalysis #Informatics