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Kjell Jorner @valencekjell.com · 14h

Interesting angle, but I got the impression that they got it more for the conceptual approach rather than improving any specific reaction. (Not my field though.)

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Kjell Jorner @valencekjell.com · 14h

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?

Palli Thordarson @palliunsw.bsky.social · 18h

Indeed! Great day for Aussie chemistry. Richard Robson's work is finally being properly recognised. Congratulations also to Kitagawa and Yaghi. #ozchem

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Kjell Jorner @valencekjell.com · 1d

Maybe on should add capacity to do literature search as one of the criteria…

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Kjell Jorner @valencekjell.com · 3d

Probably this report for the update of the American recommendations. They claim to have taken abstainer bias into account www.ncbi.nlm.nih.gov/books/NBK614.... The alternative report from the “other side” was just killed by RFK it seems.

Summary

The Dietary Guidelines for Americans (DGA), a joint publication of the U.S. Department of Agriculture (USDA) and the U.S. Department of Health and Human Services (HHS), provide guidance to Americans t...

www.ncbi.nlm.nih.gov

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Kjell Jorner @valencekjell.com · 4d

Sju sjösjuka sjömän på skeppet Shanghai.

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Reposted by Kjell Jorner

Alexandrova Lab @alexandrovalab.bsky.social · 5d

✨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!

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Reposted by Kjell Jorner

Mario Krenn @mariokrenn.bsky.social · 7d

📢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...

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Kjell Jorner @valencekjell.com · 12d

I love these “back-of-the-envelope” calculations!

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Reposted by Kjell Jorner

Copéret Group @coperetgroup.bsky.social · 13d

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

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Reposted by Kjell Jorner

Jenny Yang @chemjen.bsky.social · 16d

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/...

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Reposted by Kjell Jorner

Jarvist Moore Frost @jarvist.bsky.social · 16d

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...

2025-09_FrostGroupPhDAdverts

September 2025 Frost group PhD adverts Overview / TL;DR Introduction The Frost Research Group Motivation / Philosophy Eligibility Funding Notes How to apply Project 1: Machine learning and computati...

docs.google.com

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Kjell Jorner @valencekjell.com · 16d

A chance to play John Cage

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Reposted by Kjell Jorner

Lucas Lang @llangresearch.bsky.social · 20d

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

Open PhD Fellowship in Quantum Chemistry at TU Berlin – Lang Research Group

www.langresearch.org

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Kjell Jorner @valencekjell.com · 19d

Physical organic chemistry, of course 😉

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Reposted by Kjell Jorner

Lukas Sigmund @lukasmsigmund.bsky.social · 20d

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/...

Predicting Reaction Feasibility and Selectivity of Aromatic C─H Thianthrenation with a QM–ML Hybrid Approach

This paper presents the open-source machine learning model PATTCH, which predicts the reaction feasibility and site-selectivity of aromatic C─H thianthrenation reactions. The model was built using bo....

onlinelibrary.wiley.com

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Reposted by Kjell Jorner

SPP 2363 @spp2363.bsky.social · 22d

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

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Kjell Jorner @valencekjell.com · 26d

They mention it in this video on CNN: edition.cnn.com/us/live-news...

Live updates: Charlie Kirk shot dead on Utah campus; FBI releases images of person of interest | CNN

A manhunt is underway for the shooter who killed Charlie Kirk, a prominent conservative political activist. The FBI released photos of a person of interest and has offered a $100,000 reward for inform...

edition.cnn.com

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Kjell Jorner @valencekjell.com · 28d

You can already run UMA with ORCA easily. It will download the model automatically. There is also support for spin states. We’re testing this for singlet/triplet organics (broken-symmetry “formalism”) and it is surprisingly good.

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Reposted by Kjell Jorner

Matt Swain @mcs07.bsky.social · 29d

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

GitHub - mcs07/PubChemPy: Python wrapper for the PubChem PUG REST API.

Python wrapper for the PubChem PUG REST API. Contribute to mcs07/PubChemPy development by creating an account on GitHub.

github.com

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Reposted by Kjell Jorner

Caroline Lynn Kamerlin @lynnkamerlin.bsky.social · Sep 8

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.

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Reposted by Kjell Jorner

Frank Glorius @gloriusfrank.bsky.social · Sep 5

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

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Reposted by Kjell Jorner

Esther Heid @esther-heid.bsky.social · Sep 3

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

Feynman-Kac-Flow: Inference Steering of Conditional Flow Matching to an Energy-Tilted Posterior

Conditional Flow Matching(CFM) represents a fast and high-quality approach to generative modelling, but in many applications it is of interest to steer the generated samples towards precise requiremen...

arxiv.org

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Kjell Jorner @valencekjell.com · Sep 2

Best of luck with the start and welcome to Europe!

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Reposted by Kjell Jorner

Per-Ola Norrby @peonor.bsky.social · Aug 22

@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...

Predicting Reaction Feasibility and Selectivity of Aromatic C–H Thianthrenation with a QM-ML Hybrid Approach

The direct thianthrenation of aromatic C–H bonds is a valuable late-stage functionalization strategy that can assist, for example, the development of new drugs. We herein present a predictive computat...

doi.org

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Reposted by Kjell Jorner

Janus Juul Eriksen @januseriksen.bsky.social · Aug 18

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.

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