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!

@clarakirkvold.bsky.social and I are proudly representing @uobchemistry.bsky.social and enjoying excellent science at the #IMRC2025

Gotta love the condescending AIsplaining #LLMfail

Excellent talk by @clarakirkvold.bsky.social at #IMRC33 on our PHuN new representation for #ML on ordered #materials #MOFs #COFs, preprint coming very soon!

#IMRC33 opens in warm, sunny, and very humid Cancún!

Become my colleague!!! We are recruiting in a junior faculty level. Junior Professor for Theoretical Chemistry of Macromolecular and Supramolecular Systems #simulations #theory #noneqsys #assistantprofessor #chemjob Thank you for sharing this. berufungsportal.uni-mainz.de/ausschreibun...

In this week’s #JournalClub @jeanquertinmont.bsky.social discusses resolution of identity / density fitting approaches #compchem with a special focus on @orca-qc-official.bsky.social www.grynova-ccc.org/journal-club...

A Perspective from @gabegomes.bsky.social and colleagues covers the opportunities for LLMs to advance chemical research and the challenges that must be overcome to effectively use LLMs as scientific partners. www.nature.com/articles/s43... 🔓https://rdcu.be/etcqs

After years of development and preparatory works which you might have seen on this profile, a major milestone is achieved: g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread. 🔗 chemrxiv.org/engage/chemr... #compchem

Great talk by @mollart.bsky.social at #UKPorMat @uobchemistry.bsky.social on how layer arrangement affects the band gaps in 2D #COFs #compchem

Important changes on @erc.europa.eu grants‼️Grant structure & most importantly eligibility timeframes (10 years for starting, 15 years for consolidator post PhD-but you can have them only once) changes: erc.europa.eu/news-events/...

In today’s #Journal_Club Stiv Llenga reviews #quantum-inspired #representations #ML #chemistry feat. papers by Miller, von Lilienfeld, @insilphotochem.bsky.social, Penfold, Ribas-Arino, @corminboeuf-lab.bsky.social et al. www.grynova-ccc.org/journal-club...

#ChemJobs Theoretical chemistry (W1, tenure track) Giessen (DE) www.uni-giessen.de/de/ueber-uns... Deadline: June 26, 2025 #CompChem #ChemSky

Opportunity for computational chemist at Vertex (Oxford UK) ref: REQ-24796 | closing: 31-May-2025 #CADD #CompChem #cheminformatics #UKChemJobs #ChemJobs #chemsky 🧪 vrtx.wd501.myworkdayjobs.com/Vertex_Caree...

This agrees with my experience vibe coding large systems - LLMs are great for writing individual functions but have no sense of architecture and code structure. albertofortin.com/writing/codi...

***REGISTRATION EXTENDED! Final deadline 23rd May***

“Built with the high-performance quantum chemistry program package ORCA (Version 6.0.1), OMol25 contains simulations of large atomic systems that, until now, have been out of reach.” - Meta #ORCAqc #ORCA6 #CompChem #QuantumChem #ML #Meta ai.meta.com/blog/meta-fa... arxiv.org/abs/2505.08762

We are recruiting a PhD student in machine learning for photocatalysis! In this project, we will collaborate with the group of Frank Glorius @gloriusgroup.bsky.social to develop predictive tools for energy-transfer-catalyzed photocycloadditions. Reposts appreciated! jobs.ethz.ch/job/view/JOP...

In today’s #good_practices #Journal_Club @clarakirkvold.bsky.social discusses the #FAIR #data principles and their implementations in #chemistry www.grynova-ccc.org/journal-club...

A very busy week attending wonderful #ML4MD workshop in Helsinki (👏🏻 to Patrick, Emma, and Milica for organising) followed by the @simplaix.bsky.social workshop in my former “academic home” @hitsters.bsky.social in Heidelberg!

TENURE TRACK PROFESSORSHIP in Reinforcement Learning announced at Johannes Kepler University Linz. Three other ML/AI tenure tracks also open. www.jku.at/en/the-jku/w...

In the latest #JournalClub, Ovidiu Tirnovan delves deep into the methodologies for an accurate estimation of a fundamental property - #enthalpy of #formation #compchem www.grynova-ccc.org/journal-club...

In our pre-Easter #JournalClub, @chemwedding.bsky.social discussed #uncertainty and #truth in #LLMs #machinelearning www.grynova-ccc.org/journal-club...

Opportunity for computational chemist at Vertex (Oxford UK) ref: REQ-24796 | closing: 01-May-2025 #CADD #CompChem #cheminformatics #UKChemJobs #ChemJobs #chemsky 🧪 vrtx.wd501.myworkdayjobs.com/en-US/Vertex...

@clarakirkvold.bsky.social presents her exciting work on a compact topological representation for reticular materials at #AI4AM; paper is in prep.! #ML #COF #MOF

Anatole von Lilienfeld asks the #AI4AM audience: what’s the difference between a physics conference and a fashion show? (Hint: gender ratio is not the right answer, although probably not wrong either)

Great start to #AI4AM conference in beautiful San Sebastián!

I am going to need some help with this one. We are looking for a computational chemist to join the team here in Lawrence. Come be by colleague and help us design new medicines! @chemjobber.bsky.social #chemjobs www.smartrecruiters.com/DecipheraPha...

Getting back to work after a short vacation to find our brand new @iopp-mlresearch.bsky.social profile! 🥳 Follow us if you want to stay up-to-date with #machinelearning and #AI content 🤩🧪⚗️

Registration Deadline Extended! The SIMPLAIX Workshop 2025 is just around the corner, and there's still time to join us! 📅 New deadline: 13 April 2025 📍 Studio Villa Bosch, Heidelberg 🔗 Register now: simplaix-workshop2025.h-its.org Spots are filling fast — secure yours today! #SIMPLAIX25