Latest #JournalClub from Ovi provides a handy overview of #AI #ML tools for #compchem #materials www.grynova-ccc.org/journal-club...

Took me 4 hours to travel 75km from Frankfurt airport to Heidelberg, courtesy @deutschebahn.com #notsurprised #germanpunctuality

Glad to share our new work: RitS (Right into the Saddle): a generative model for direct transition state (TS) prediction. 📄 Paper: chemrxiv.org/doi/full/10.26… 🤠 Code: github.com/isayevlab/RitS • Flow-matching model with explicit stereochemistry control • Direct TS generation from SMILE#compchemem

PhD opening in Trujillo Group @manchester.ac.uk Fully funded EPSRC DTP on automated mechanistic studies in catalysis! Collab Dr Alegre-Requena (Zaragoza). July/Oct 2026 start. Details/apply: www.findaphd.com/phds/project... #phd #catalysis #compchem #ml

Preprint alert! We show that representations based on one-electron integrals, eg the kinetic energy matrix, can effectively predict materials properties. Preprint chemrxiv.org/doi/full/10.... Code github.com/grynova-ccc/... #AIforMaterials #QuantumMachineLearning #ChemicalAI

New preprint! Stiv’s Reference-Based Coordinate Assignment (RCA) compresses complex data representations while preserving predictive accuracy in machine learning models. Preprint: chemrxiv.org/doi/full/10.... Code: github.com/grynova-ccc/... #MachineLearning #ComputationalChemistry

Academic accessorizing for my #Computational #Carbon #Chemistry research group! #logo

Amazing summary of #CCSC2026 by @joshuaschrier.bsky.social and Claude! Thank you Carolin, Robert, Guido, and Enrico for an incredibly inspiring conference!

We have a fully funded PhD position (UK students only) at @uobchemistry.bsky.social to work on #multiscale #modelling and #ML of organic #materials! Details www.grynova-ccc.org/jobs.html #chemsky #PhDjobs #chemPhD Please spread the word!

Amidst the #CCSC2026 posts, here’s a TBT #JournalClub from Gregor Lauter on the assessment of #MLIP for #GCMC gas adsorption in #framework materials by Jack Evans www.grynova-ccc.org/journal-club...

#CCSC2026 day 1 opened big: Anatole von Lilienfeld & @leecronin.bsky.social provoked our thoughts on how to explore the magnificent #chemical #space

Stoked to be at the #CCSC2026 in Munich and exploring the #chemical space with good friends! This evening, do not miss #poster #16 by the brilliant @clarakirkvold.bsky.social on our PHuN #ML representation for materials!

Our perspective, Connecting the concepts of quantum state tomography and molecular representations for machine learning", is now published in Digital Discovery🎉 Here, we explore how ideas from quantum state tomography can inform representation learning in molecular ML 🔗 doi.org/10.1039/D5DD... [1/5]

Excited to share ReSolved - a #GNN for predicting #redox potentials of organic molecules in diverse #solvents, by @chemwedding.bsky.social pubs.acs.org/doi/10.1021/...

DeCOFpose is an automatic #fragmentation tool for covalent organic #frameworks - whether you want to analyse, fragment, or reconstruct them! Great work with @chemwedding.bsky.social and @michelle-ernst.bsky.social pubs.rsc.org/en/content/a...

📢 We're hiring a PhD student in ML for Materials Chemistry at Uni Bayreuth! Apply if you're into atomistic simulations and the intersections between physics, chemistry and ML. We offer a great environment in one of the nicest towns in Germany. Apply here: bit.ly/4aPBgE9. #compchem #chemsky

The #JournalClub from Lewis was an early bday present for me as it discusses one of my absolute favourite fundamental phenomena in chemical #reactivity - #catalysis by #electric_field! www.grynova-ccc.org/journal-club...

I've written two @nature.com stories this week looking at whether EU efforts to lure US scientists are working 🧪 They are: the number of US applicants wanting to take up ERC grants has doubled. www.nature.com/articles/d41...

Today is the #InternationalDayOfWomenAndGirlsInScience 👩‍🔬 This graphic highlights women of the periodic table, the elements they discovered, and the two elements named after women. Plenty more graphics on women in chemistry here: www.compoundchem.com/category/wom...#InternationalDayOfWomenAndGirlsInScience #ChemSky 🧪

As we celebrate "International Day of Women and Girls in Science" today, ACE Energy Letters recognizes these outstanding scientists for their impactful contributions to energy research. Read their inspiring stories pubs.acs.org/doi/10.1021/... pubs.acs.org/page/aelccp/...

Let’s keep at it 💪💃

Great news for UoB and for me @johnmlindner.bsky.social www.birmingham.ac.uk/news/2026/un...

Another #tbt: celebrating festive season with my amazing group!

The Next Generation of AI Chemists: a programme for penultimate-year UK-based undergrads from underrepresented backgrounds (women, gender minorities, LGBTQ+, ethnic minority, disability, carers, low socioeconomic background, first in family to uni). #chemsky aichemy.ac.uk/next-generat...

And the most recent #JournalClub on interpreting the #PXRD patterns of covalent organic #frameworks #COF by @mollart.bsky.social based on Lotsch group’s paper www.grynova-ccc.org/journal-club...

#JournalClub on #SKALA density functional from @jeanquertinmont.bsky.social www.grynova-ccc.org/journal-club...

#JournalClub on #SKALA density functional from @jeanquertinmont.bsky.social www.grynova-ccc.org/journal-club...

With some delay today is a #tbt of latest #JournalClub entries from our group. First off, understanding and evaluating #uncertainty in #MLIP by @clarakirkvold.bsky.social www.grynova-ccc.org/journal-club...

With some delay today is a #tbt of latest #JournalClub entries from our group. First off, understanding and evaluating #uncertainty in #MLIP by @clarakirkvold.bsky.social www.grynova-ccc.org/journal-club...

Latest #JournalClub by Liza Surzhikova visiting us from TU Braunschweig is on #activelearning and its uses in #chemistry www.grynova-ccc.org/journal-club...

🎓 Applications are open for the IMAT Centre for Doctoral Training at @oxfordchemistry.bsky.social & @oxfordmaterials.bsky.social! Among many exciting topics, have a look at our projects P10 and P13, both combining MLIPs and #compchem with close experimental collaborations: imatcdt.chem.ox.ac.uk

Come and join us at Birmingham making cages for catalysis. We have a fully funded PhD studentship (UK home fees only) to start in 2026. Very happy to discuss this project, which can be tailored to suit a candidate's interests. Please get in touch if you are interested #chemsky

In last week’s #JournalClub, Stiv Llenga discusses the power of #xAI in #chemistry, feat. Müller, Doyle, @pschwllr.bsky.social @andrew.diffuse.one , Ruffin, and others www.grynova-ccc.org/journal-club...

looks like the Borg cube is attacking the moon with small-molecule based cutting beams

📣 We’re hiring! The Stanford Chemistry Department is now accepting applications for a Lecturer in Chemistry, with the appointment set to begin on September 1, 2026. For more info: chemistry.stanford.edu/news/we-are-... #StanfordChemistry #ChemistryLecturer #AcademicCareers #Hiring #LecturerJobs

Do you use chemical #ML to discover #molecules and #materials? Then you cannot miss the 2nd Chemical Compound Space Conference (CCSC) in March 2026 in Munich. We had fantastic time organising the 1st one last year, no doubt the 2nd will deliver! Early-bird register till 15.11. ccsc2026.github.io//

The Otto Diels Institute of Organic Chemistry is searching for a new head of our Spectroscopy Unit. This is a really exciting permanent position with the leadership responsibility and even the option to conduct independent research. #chemsky #NMR

If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853 @ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social

I did the tests. It's hilarious, two protons bind with an equilibrium distance of ~ 0.7 A. xTB does not make that mistake!

I had a blast presenting our work with @mollart.bsky.social and @michelle-ernst.bsky.social on #COF and #MOF at the vdW/L Discussions! Thank you Alex and Mirela for having me!

Can generative AI be trusted to draw chemical structures? Not yet, according to two chemists who want to see the community take a tough stance against its use.

Great opening of vdW/L Discussions by Jean-Pierre Djukic at a great venue @uni.lu #compchem

Today’s #JournalClub from Gregor discusses accurate and affordable composite #DFT (3c) methods for molecules and materials from @grimmelab.bsky.social #compchem www.grynova-ccc.org/journal-club...

#ChemPhD #PhDfellowships Jana Roithova is hiring a PhD student for "Reaction mechanisms in organometallic chemistry" www.roithova-group.com/hiring/

Please check this announcement for an early-career group leader, hosted jointly by our cluster of excellence RESOLV and the MPI Kofo. The thematic focus should be on catalysis: jobs.ruhr-uni-bochum.de/jobposting/4...

Due to popular demand, I am sharing my slide deck on #environmental costs of #ML in #compchem & #materials_science www.grynova-ccc.org/other.html - incl. work by @skepteis.bsky.social @pschwllr.bsky.social and others. Please send any other relevant resources my way, I’ll be maintaining this deck.

No better way to kick off the #SusML workshop in Dresden than with a talk by Anatole von Lilienfeld on the magnificent 7 of #chemical #ML!

Very proud of newly minted Dr. Fedorov @chemwedding.bsky.social who successfully defended his PhD thesis on #machine_learning for organic electrode materials this week @hitsters.bsky.social @uniheidelberg.bsky.social

I will be joining the University of Cambridge as an Assistant Professor in the Yusuf Hamied Department of Chemistry! 🧪🎉 𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️

Our symposium on #ML for #materials at #IMRC2025 went great - big thanks to my fellow co-organisers Huziel Sauceda and @gabrielmerino.bsky.social, and 👏🏻 to the amazing speakers Claudia Draxl, Alex Tkatchenko, Qian Yang, Valentin Vassilev-Galindo, and others. Proud to reach gender parity in talks!