One of the last papers from my postdoc with @aspuru.bsky.social is now out. Led by the tireless @gkwt.bsky.social, it investigates chirality in text-based generative models. Includes a nice simulation-based benchmark task for circular dichroism that I think could be useful to the community.

In the believe it or not category: The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮 (Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)

I'm hiring postdocs @berkeleylab.lbl.gov to drive cutting-edge research involving MLIPs, high-throughput workflows, chemical reaction networks, generative models, and open-source software dev. Full position description + application here: forms.gle/zePBZDmciXez... #Chempostdoc #AI4Science

Has anyone else noted an increased use of the word "usage"? Is this a ChatGPT thing? I also see "utilize" popping up more often.

I am hiring a fully-funded #PhD in #ML to work at the University of Edinburgh on 𝐠𝐞𝐨𝐦𝐞𝐭𝐫𝐢𝐜 𝐥𝐞𝐚𝐫𝐧𝐢𝐧𝐠 and 𝐮𝐧𝐜𝐞𝐫𝐭𝐚𝐢𝐧𝐭𝐲 𝐪𝐮𝐚𝐧𝐭𝐢𝐟𝐢𝐜𝐚𝐭𝐢𝐨𝐧. Application deadline: 31 Dec '25. Starts May/Sep '26. Details in the reply. Pls RT and share with anyone interested!

Save the date! Next year's European #RDKit UGM will take place from 16-18 September in Darmstadt, Germany. Pre-registration will open in early 2026.

Do you want to invent the future of Chemistry with us? We‘re looking for a "Digital Native” Organic Chemist to join our team at Microsoft Research AI for Science. We offer an amazing environment where you can do deep research with passionate and talented colleagues to solve problems that matter! 1/2

I have a fully funded PhD position available in my group in Copenhagen: candidate.hr-manager.net/ApplicationI...

One nice aspect of the Nobel Prize that not everyone knows is that they actually publish a short scientific document explaining the contributions of the Prize winners. The one for MOFs can be found below. As such, we can actually do "peer review" of the prizes 🧐 www.nobelprize.org/prizes/chemi...

Excellent Nobel Prize. My suggestion for next year: chemical engineering. Nobel himself was an engineer, and the prize awards achievements that "conferred the greatest benefit to humankind". Furthermore, the Prize should also be given to "improvements". When did that happen the last time?

✨Exciting news - the Alexandrova Group is now on Bluesky!✨ Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!

📢Several PhD and Postdoc positions in my group (focusing on AI for Scientific Discovery in Physics) at @unituebingen.bsky.social If you are excited about using AI to design new ways for observing the universe, please apply here: uni-tuebingen.de/en/128980#c2...

Congrats to Colin and other awardees of the Talent Program of Catalysis and Sustainabile Chemistry prizes sponsored by Clariant. @ethz.ch

This is bonkers - in popular energy-related areas, 10 -15% of the TOTAL papers are reviews or perspectives @pubs.acs.org #ACSEnergyLetters Editorial: Should You Really be Writing A(nother) Review Manuscript? pubs.acs.org/doi/10.1021/...

I'm recruiting PhD students (Imperial Chemistry), for a >Jan 2026 start. 1) Designing antimicrobial peptides with machine learning and computational chemistry approaches 2) Machine learning surrogate quantum mechanical models (particularly Tight-binding and PPP) docs.google.com/document/d/1...

I have an open PhD position. The exact topic is negotiable and can range from implementing new quantum-chemical methods in @orca-qc-official.bsky.social to computational studies of open-shell molecules. 🔗 Details: www.langresearch.org/open-phd-fel... Please share! #PhDposition #CompChem

Now published in @angewandtechemie.bsky.social: Our hybrid QM/ML model for the prediction of the outcome of the aromatic thianthrenation reaction – with @peonor.bsky.social , @valencekjell.com, and many great colleagues from @astra-zeneca.bsky.social. onlinelibrary.wiley.com/doi/10.1002/...

The second day of the kickoff meeting was a big success with many inspirational talks, and an interactive poster session💻🌟

Finally released a new version of PubChemPy with lots of much-needed fixes. Only took me 8 years (!) to get around to it 😅 - thanks to everyone who filed bug reports and contributed PRs. github.com/mcs07/PubChe... #chemsky #cheminformatics

I will likely be recruiting a new postdoc early next year, working on protein allostery (can be either method development or applications). Please reach out to my GT email address if interested.

JOB ALERT! 🚨MOLECULAR MACHINE LEARNING 2️⃣ fully funded PhD positions🚀🎓 are available in the @gloriusgroup.bsky.social associated with the German Priority Program @spp2363.bsky.social Your profile: - MSc in chemistry (knowledge of computational methods) or data science. - Passion for science. 🙏RT

Want to steer your flow matching models, not just diffusion? We have just derived Feynman-Kac-Steering for flow matching, eg to steer chemical transition states toward correct chirality. Fantastic work by Konstantin Mark, along with Leonard Galustian and Maximilian Kovar. arxiv.org/abs/2509.01543

@lukasmsigmund.bsky.social has now enabled us not only to predict reaction selectivity with ML methods, but also the reaction feasibility, very nice work! Thanks for another great collaboration @valencekjell.com doi.org/10.26434/che...

I will soon advertise a call for a 2y-postdoc position in my group intended for a talented, motivated, and ambitious candidate to help develop new ways to promote bonds as kernels in the interpretation of chemical simulations.

The Journal of Open Source Software (@joss-openjournals.bsky.social‬) is looking for editors. Come join our team! I've only been an editor for a few months, but I love working with JOSS. Our peer review process is actually collaborative, and we're Diamond Open Access. #AcademicSky 🧪 ⚗️ #CompChem

New PostDoc opportunity in #CompChem at @uclchemistry.bsky.social Join our exciting research to develop novel wavefunction theory for open-shell ground and excited states in molecules. Find out more about our group at www.hughburton.com Please share widely! www.jobs.ac.uk/job/DOE518/r...

Check out our workflow for AI-driven molecular design. We’ve successfully validated this experimentally already (papers coming soon)!

It has been underway for several years. Finally, our proof-of-concept study on the magnitude of magnetic fields arising from coherent electron transport in single-molecule junctions is published. This is an initial step towards designing a single-molecule electromagnet. pubs.acs.org/doi/10.1021/...

Today's #RDKit blog post shows a way to store partial charges in SD files. We really should stop using mol2 files. Thanks to @wpwalters.bsky.social for the inspiration for this one. greglandrum.github.io/rdkit-blog/p...

My book chapter reviewing the use of ML to predict chemical reactivity is now published! 🎉 It explores how data-driven methods are transforming the field, with a focus on catalysis and the key challenges. Check it out: doi.org/10.1002/9783527847068.ch07 @valencekjell.com @dcl-ethz.bsky.social

Are you passionate about AI & molecular engineering? Just ‼️one‼️ week left to apply to the 2 PhD positions currently open in our team at Chalmers! 🎓 Apply to join us in here in lovely Gothenburg, Sweden 🇸🇪🤩 For details: ailab.bio/join-us

Are you passionate about AI for molecular engineering? Just two weeks left to apply to the 2 PhD positions currently open in our team at Chalmers! 🎓 For details: ailab.bio/join-us

Time’s running out! Lead generative AI research for molecular dynamics in our lab AIMLeNS. - Scale our NeurIPS/ICLR-published implicit transfer operators to revolutionize simulations. Postdoc position closes 10. July. Apply now: www.chalmers.se/en/about-cha...

We are looking for a PhD student in (mostly )wet-lab biochemistry to work on short linear motifs, intrinsically disordered regions, in the context of the Marie Curie network "IDPro". More info an apply here: www.uu.se/en/about-uu/...

Check out the C-CAS Starter Pack to get updates from our members: go.bsky.app/GC3mErR

AIMNet2-rxn enables reaction modeling 10^6 times faster than DFT methods. On a test suite of known reactions, such as amide formation, proton transfers, and pericyclic reactions, AIMNet2-rxn yields 1-2 kcal/mol accuracy without retraining or system-specific fine-tuning

🚨 We are currently recruiting 2 PhD students to join our team at Chalmers, which you can learn more about on our team website: ailab.bio/join-us Details in thread below! (1/5)

This week's #RDKit blog post shows how to use some of the information added to molecules that come from the chemical reactions code. greglandrum.github.io/rdkit-blog/p...

“The search is on for 25 researchers from around the world in Lund University’s largest ever international recruitment drive. The main focus will be on AI research and other areas in which the University has a strategic focus.” www.lunduniversity.lu.se/article/lund...

The official opening to this position was just posted: www.chalmers.se/en/about-cha...

We are hiring! Check out our open PhD position for an exciting industry collaboration with Novo Nordisk: jobs.ethz.ch/job/view/JOP...

Visiting the University of York till the end of June. If anyone in the UK likes to chat about AI/ML in chemistry/ChemE, green chemistry, flow chemistry, or show me around their lab; I would love to connect and meet up!

🚨 Brand new postdoctoral researcher position in my group at Princeton! Please apply or share with anyone interested in computational materials science and being an electron whisperer! puwebp.princeton.edu/AcadHire/app....

We are looking for someone to join the group as a postdoc to help us with scaling implicit transfer operators. If you are interested in this, please reach out to me through email. Include CV, with publications and brief motivational statement. RTs appreciated!

We have several open, fully-funded PhD and Postdoc positions at my group, now at the University of Tübingen. Please #RT and share with potential candidates! Generally: AI for scientific discoveries in physics 🔥. mariokrenn.wordpress.com/wp-content/u...

P.S. We're opening 2 PhD positions very soon! If you're into AI for molecules and thinking about a PhD in drug and/or materials design, stay tuned @ ailab.bio 👀

Last week to apply to this position in my group.

The Stockholm Declaration on Chemistry for the Future was launched today: www.stockholm-declaration.org I believe this will be an important guiding document in years to come. Please read, sign, and share!

I might be biased, but @lukasmsigmund.bsky.social has done great job on this paper for thianthrenation prediction! Using a preliminary model, he selected for likely negative reactions, which were tested in the lab. He then used this high-quality negative data to construct an even better model.