Kjell Jorner
@valencekjell.com
Assistant Professor of Digital Chemistry at @ethzurich.bsky.social. Making chemistry more sustainable within NCCR Catalysis. Views my own.
https://dcl.ethz.ch
https://www.valencekjell.com
https://dcl.ethz.ch
https://www.valencekjell.com
Reposted by Kjell Jorner
Come join me in Ireland @ucddublin.bsky.social @ucdchemistry.bsky.social! Help us understand the messiness of cross-talk in metal-ion batteries!
#BattChat #NewPI #sustainability #electrochem
#BattChat #NewPI #sustainability #electrochem
Please share!
The CoReACTER is hiring 1 PhD student (4 years, start date Sept. 1, 2026) to work on multi-scale modeling of reactivity in Li-ion and Na-ion batteries.
Apply by Jan. 16, 2026
#PhDjobs #PhDSky #CompChem #WomenInSTEM #LGBTQSTEM #BlackInSTEM #diversityinSTEM #LatinxSTEM #disabledinSTEM
The CoReACTER is hiring 1 PhD student (4 years, start date Sept. 1, 2026) to work on multi-scale modeling of reactivity in Li-ion and Na-ion batteries.
Apply by Jan. 16, 2026
#PhDjobs #PhDSky #CompChem #WomenInSTEM #LGBTQSTEM #BlackInSTEM #diversityinSTEM #LatinxSTEM #disabledinSTEM
www.ucd.ie
November 13, 2025 at 2:24 PM
Come join me in Ireland @ucddublin.bsky.social @ucdchemistry.bsky.social! Help us understand the messiness of cross-talk in metal-ion batteries!
#BattChat #NewPI #sustainability #electrochem
#BattChat #NewPI #sustainability #electrochem
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.
New paper out in PNAS Nexus!
Molecules aren’t flat — so why should our models be?🧬
Our latest work "Stereochemistry-aware string-based molecular generation,” explores how considering stereochemistry changes the way machine learning models design molecules.
Link: doi.org/10.1093/pnas...
[1/4]
Molecules aren’t flat — so why should our models be?🧬
Our latest work "Stereochemistry-aware string-based molecular generation,” explores how considering stereochemistry changes the way machine learning models design molecules.
Link: doi.org/10.1093/pnas...
[1/4]
Stereochemistry-aware string-based molecular generation
Abstract. This study investigates the impact of incorporating stereochemical information, a crucial aspect of computational drug discovery and materials de
doi.org
November 9, 2025 at 7:53 PM
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.
Reposted by Kjell Jorner
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! 😬)
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! 😬)
November 5, 2025 at 10:32 PM
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! 😬)
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! 😬)
Reposted by Kjell Jorner
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
forms.gle
November 4, 2025 at 9:16 PM
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.
October 27, 2025 at 4:14 PM
Has anyone else noted an increased use of the word "usage"? Is this a ChatGPT thing? I also see "utilize" popping up more often.
Reposted by Kjell Jorner
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.
Pre-registration will open in early 2026.
October 21, 2025 at 3:25 PM
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.
Pre-registration will open in early 2026.
Reposted by Kjell Jorner
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
October 16, 2025 at 10:06 PM
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
Reposted by Kjell Jorner
I have a fully funded PhD position available in my group in Copenhagen: candidate.hr-manager.net/ApplicationI...
PhD fellowship in Organic Synthesis and Supramolecular Chemistry
The Department of Chemistry at the University of Copenhagen invites applicants for a PhD fellowship in Organic chemistry with a particular focus on supramolecul
candidate.hr-manager.net
October 9, 2025 at 6:51 AM
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...
Nobel Prize in Chemistry 2025
The Nobel Prize in Chemistry 2025 was awarded jointly to Susumu Kitagawa, Richard Robson and Omar M. Yaghi "for the development of metal–organic frameworks"
www.nobelprize.org
October 9, 2025 at 6:08 AM
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?
Indeed! Great day for Aussie chemistry. Richard Robson's work is finally being properly recognised. Congratulations also to Kitagawa and Yaghi. #ozchem
October 8, 2025 at 2:26 PM
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?
Reposted by Kjell Jorner
✨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!
Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!
October 3, 2025 at 10:45 PM
✨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!
Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!
Reposted by Kjell Jorner
📢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...
If you are excited about using AI to design new ways for observing the universe, please apply here: uni-tuebingen.de/en/128980#c2...
October 1, 2025 at 11:43 PM
📢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...
If you are excited about using AI to design new ways for observing the universe, please apply here: uni-tuebingen.de/en/128980#c2...
Reposted by Kjell Jorner
Congrats to Colin and other awardees of the Talent Program of Catalysis and Sustainabile Chemistry prizes sponsored by
Clariant. @ethz.ch
Clariant. @ethz.ch
September 25, 2025 at 1:35 PM
Congrats to Colin and other awardees of the Talent Program of Catalysis and Sustainabile Chemistry prizes sponsored by
Clariant. @ethz.ch
Clariant. @ethz.ch
Reposted by Kjell Jorner
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/...
Editorial: Should You Really be Writing A(nother) Review Manuscript?
pubs.acs.org/doi/10.1021/...
September 23, 2025 at 4:17 AM
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/...
Editorial: Should You Really be Writing A(nother) Review Manuscript?
pubs.acs.org/doi/10.1021/...
Reposted by Kjell Jorner
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...
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
September 22, 2025 at 1:51 PM
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...
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...
Reposted by Kjell Jorner
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
🔗 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
September 18, 2025 at 11:45 AM
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
🔗 Details: www.langresearch.org/open-phd-fel...
Please share!
#PhDposition #CompChem
Reposted by Kjell Jorner
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/...
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
September 18, 2025 at 7:07 AM
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/...
onlinelibrary.wiley.com/doi/10.1002/...
Reposted by Kjell Jorner
The second day of the kickoff meeting was a big success with many inspirational talks, and an interactive poster session💻🌟
September 16, 2025 at 6:06 PM
The second day of the kickoff meeting was a big success with many inspirational talks, and an interactive poster session💻🌟
Reposted by Kjell Jorner
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
September 9, 2025 at 6:15 PM
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
Reposted by Kjell Jorner
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.
September 8, 2025 at 12:57 PM
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.
Reposted by Kjell Jorner
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
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
September 5, 2025 at 11:58 AM
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
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
Reposted by Kjell Jorner
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
September 3, 2025 at 6:47 AM
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
Reposted by Kjell Jorner
@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
August 22, 2025 at 9:16 AM
@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...
Reposted by Kjell Jorner
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.
August 18, 2025 at 8:02 AM
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.