Jan H. Jensen
@janhjensen.bsky.social
Computational chemist at the University of Copenhagen. Editor-in-Chief PeerJ Physical Chemistry. #compchem
Pinned
Jan H. Jensen
@janhjensen.bsky.social
· Dec 6
I’m hiring
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
Reposted by Jan H. Jensen
Useful utils for analysing chemical reaction #cheminformatics #rdkit #rxnutils
Recently lots of users know that generative model of molecule is really useful for drug design. But one of the big challenge is how to make designed molecules. So predicting sythetic route AI is hot topics in these area…
Recently lots of users know that generative model of molecule is really useful for drug design. But one of the big challenge is how to make designed molecules. So predicting sythetic route AI is hot topics in these area…
Useful utils for analysing chemical reaction #cheminformatics #rdkit #rxnutils
Recently lots of users know that generative model of molecule is really useful for drug design. But one of the big challenge is how to make designed molecules. So predicting sythetic route AI is hot topics in these area I think. There are useful retro synthesis AIs are reported such as Spaya.AI, Synthia, Reaxysis, Scifinder as commercial packages and AIZynfinder as OSS.
iwatobipen.wordpress.com
January 5, 2026 at 11:52 AM
Useful utils for analysing chemical reaction #cheminformatics #rdkit #rxnutils
Recently lots of users know that generative model of molecule is really useful for drug design. But one of the big challenge is how to make designed molecules. So predicting sythetic route AI is hot topics in these area…
Recently lots of users know that generative model of molecule is really useful for drug design. But one of the big challenge is how to make designed molecules. So predicting sythetic route AI is hot topics in these area…
New highlight: One step retrosynthesis of drugs from commercially available chemical building blocks and conceivable coupling reactions #compchem www.compchemhighlights.org/2025/12/one-...
December 31, 2025 at 10:57 AM
New highlight: One step retrosynthesis of drugs from commercially available chemical building blocks and conceivable coupling reactions #compchem www.compchemhighlights.org/2025/12/one-...
Reposted by Jan H. Jensen
Today's #RDKit blog post is a tutorial/explanation about which atoms are considered as candidates for tetrahedral chirality.
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
About tetrahedral chirality in the RDKit – RDKit blog
Answering a frequently asked question
greglandrum.github.io
December 21, 2025 at 8:48 AM
Today's #RDKit blog post is a tutorial/explanation about which atoms are considered as candidates for tetrahedral chirality.
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
Reposted by Jan H. Jensen
Mols2grid 2.2.0 is out with full Marimo support 🎅 Huge thanks to @n283t.bsky.social for the contribution! See this for an example linking mols2grid selections with marimo's UI table: github.com/cbouy/mols2g...
N283T: x.com/tbsng_ktkm0923
N283T: x.com/tbsng_ktkm0923
December 21, 2025 at 10:27 AM
Mols2grid 2.2.0 is out with full Marimo support 🎅 Huge thanks to @n283t.bsky.social for the contribution! See this for an example linking mols2grid selections with marimo's UI table: github.com/cbouy/mols2g...
N283T: x.com/tbsng_ktkm0923
N283T: x.com/tbsng_ktkm0923
"In a world where the cost of the answers is dropping to 0, the value of the question becomes everything"
youtu.be/dcolM6W5Odc?...
youtu.be/dcolM6W5Odc?...
The Last Job On Earth
YouTube video by Art of the Problem
youtu.be
December 17, 2025 at 7:59 AM
"In a world where the cost of the answers is dropping to 0, the value of the question becomes everything"
youtu.be/dcolM6W5Odc?...
youtu.be/dcolM6W5Odc?...
Reposted by Jan H. Jensen
Some pragmatic advice here. The key to fixing AI-based cheating is to supply the test/exam on paper and disallow cameras.
And the fact that LLMs struggle hopelessly with organic structures is helpful too!
And the fact that LLMs struggle hopelessly with organic structures is helpful too!
December 15, 2025 at 1:02 PM
Some pragmatic advice here. The key to fixing AI-based cheating is to supply the test/exam on paper and disallow cameras.
And the fact that LLMs struggle hopelessly with organic structures is helpful too!
And the fact that LLMs struggle hopelessly with organic structures is helpful too!
December 13, 2025 at 8:14 AM
Reposted by Jan H. Jensen
🚀 Our Mini-Symposium on Molecular Machine Learning returns for its 8th Edition! 🤖 💻
🔗Register here: uni-ms.zoom-x.de/webinar/regi...
🗓 Date: January 15th, 2026
🕒 Time: 3:00 PM (UTC+1)
💻 Location: Online | Free of charge
#MachineLearning #Chemistry #DataScience #SPP2363
🔗Register here: uni-ms.zoom-x.de/webinar/regi...
🗓 Date: January 15th, 2026
🕒 Time: 3:00 PM (UTC+1)
💻 Location: Online | Free of charge
#MachineLearning #Chemistry #DataScience #SPP2363
December 11, 2025 at 8:41 AM
🚀 Our Mini-Symposium on Molecular Machine Learning returns for its 8th Edition! 🤖 💻
🔗Register here: uni-ms.zoom-x.de/webinar/regi...
🗓 Date: January 15th, 2026
🕒 Time: 3:00 PM (UTC+1)
💻 Location: Online | Free of charge
#MachineLearning #Chemistry #DataScience #SPP2363
🔗Register here: uni-ms.zoom-x.de/webinar/regi...
🗓 Date: January 15th, 2026
🕒 Time: 3:00 PM (UTC+1)
💻 Location: Online | Free of charge
#MachineLearning #Chemistry #DataScience #SPP2363
Reposted by Jan H. Jensen
Lecturer (assistant professor equiv) in synthetic medicinal chemistry or #AI enabled medicinal chemistry at University of Manchester (UK) ref: BMH-030275 | closing: 26-Jan-2026 #MedChem #ChemBiol #SynChem #cheminformatics #UKChemJobs #ChemJobs #chemsky 🧪
www.jobs.manchester.ac.uk/Job/JobDetai...
www.jobs.manchester.ac.uk/Job/JobDetai...
Lecturer in Synthetic-Medicinal Chemistry or AI-enabled Medicinal Chemistry:Oxford Road
The successful applicant is expected to carry out internationally competitive research and contribute to raising the profile of the Division and the School through peer-reviewed internationally leading research publications.
www.jobs.manchester.ac.uk
December 9, 2025 at 7:40 AM
Lecturer (assistant professor equiv) in synthetic medicinal chemistry or #AI enabled medicinal chemistry at University of Manchester (UK) ref: BMH-030275 | closing: 26-Jan-2026 #MedChem #ChemBiol #SynChem #cheminformatics #UKChemJobs #ChemJobs #chemsky 🧪
www.jobs.manchester.ac.uk/Job/JobDetai...
www.jobs.manchester.ac.uk/Job/JobDetai...
Inverse Design of Frustrated Lewis Pairs for Direct Catalytic CO2 Hydrogenation: Refining and Expanding Design Rules | ChemRxiv - doi.org/10.26434/che... #compchem
Inverse Design of Frustrated Lewis Pairs for Direct Catalytic
CO2 Hydrogenation: Refining and Expanding Design
Rules
Frustrated Lewis pairs (FLPs), composed of reactive combinations of Lewis acids (LAs) and bases
(LBs) offer a metal-free platform for catalyzing a wide range of chemical transformations. Designing
the...
doi.org
December 10, 2025 at 7:57 AM
Inverse Design of Frustrated Lewis Pairs for Direct Catalytic CO2 Hydrogenation: Refining and Expanding Design Rules | ChemRxiv - doi.org/10.26434/che... #compchem
I’m hiring
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
December 6, 2025 at 12:39 PM
I’m hiring
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
Reposted by Jan H. Jensen
EurIPA! 🍻
To celebrate the closing of our inaugural conference, we have asked our friends at Slowburn Brewing Co-op to help commemorate this event. Together we have come up with the EurIPA – The Last Session, a lovely session IPA🍻
December 5, 2025 at 2:56 PM
EurIPA! 🍻
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site | ChemRxiv - doi.org/10.26434/che... #compchem
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site
Predicting how chemical modifications affect drug binding is central to rational drug design. Free Energy Perturbation (FEP) calculations provide accurate estimates of these binding affinity changes, ...
doi.org
December 5, 2025 at 11:59 AM
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site | ChemRxiv - doi.org/10.26434/che... #compchem
Reposted by Jan H. Jensen
Check out this post by @dereklowe.bsky.social where he uses our new method from our recent @jacs.acspublications.org paper! Thanks for trying it out!
December 5, 2025 at 12:31 AM
Check out this post by @dereklowe.bsky.social where he uses our new method from our recent @jacs.acspublications.org paper! Thanks for trying it out!
People who use "reply all" to admonish a person for using "reply all" ...
robert downey jr. is wearing a suit and tie and making a funny face .
ALT: robert downey jr. is wearing a suit and tie and making a funny face .
media.tenor.com
December 3, 2025 at 11:55 AM
People who use "reply all" to admonish a person for using "reply all" ...
Reposted by Jan H. Jensen
The largest fundamental science agency in Europe will save €1.4 million annually by breaking free from Clavariate Analytics' huge databases of references and citations.
"We have worked for free to lock ourselves collectively into a paid system", one head of the CNRS explains - but no more! 🎉
"We have worked for free to lock ourselves collectively into a paid system", one head of the CNRS explains - but no more! 🎉
From January 1st 2026, the CNRS will cut access to one of the largest commercial bibliometric databases, Clarivate Analytics' Web of Science, along with the Core Collection and Journal Citation Reports.
The CNRS is breaking free from the Web of Science
From January 1st 2026, the CNRS will cut access to one of the largest commercial bibliometric databases, Clarivate Analytics'
www.cnrs.fr
December 2, 2025 at 3:12 PM
The largest fundamental science agency in Europe will save €1.4 million annually by breaking free from Clavariate Analytics' huge databases of references and citations.
"We have worked for free to lock ourselves collectively into a paid system", one head of the CNRS explains - but no more! 🎉
"We have worked for free to lock ourselves collectively into a paid system", one head of the CNRS explains - but no more! 🎉
Reposted by Jan H. Jensen
CNRS cancels Web of Science in order to focus on qualitative evaluation and promoting the development of open databases.
www.cnrs.fr/en/update/cn...
www.cnrs.fr/en/update/cn...
The CNRS is breaking free from the Web of Science
From January 1st 2026, the CNRS will cut access to one of the largest commercial bibliometric databases, Clarivate Analytics'
www.cnrs.fr
December 1, 2025 at 12:31 PM
CNRS cancels Web of Science in order to focus on qualitative evaluation and promoting the development of open databases.
www.cnrs.fr/en/update/cn...
www.cnrs.fr/en/update/cn...
New(ish*) preprint: Computational prediction of C-H hydricities and their use in predicting the regioselectivity of electron rich C-H functionalisation reactions doi.org/10.26434/che... #compchem
*I rewrote about half the text
*I rewrote about half the text
November 30, 2025 at 8:20 AM
New(ish*) preprint: Computational prediction of C-H hydricities and their use in predicting the regioselectivity of electron rich C-H functionalisation reactions doi.org/10.26434/che... #compchem
*I rewrote about half the text
*I rewrote about half the text
New highlight: From Random Determinants to the Ground State www.compchemhighlights.org/2025/11/from... #compchem
November 27, 2025 at 12:19 PM
New highlight: From Random Determinants to the Ground State www.compchemhighlights.org/2025/11/from... #compchem
Reposted by Jan H. Jensen
I'm excited to share the latest paper from our team, just published in Nature Communications: rdcu.be/eRTSs
"Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation"
#compchemsky #chemsky
1/n
"Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation"
#compchemsky #chemsky
1/n
November 27, 2025 at 10:50 AM
I'm excited to share the latest paper from our team, just published in Nature Communications: rdcu.be/eRTSs
"Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation"
#compchemsky #chemsky
1/n
"Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation"
#compchemsky #chemsky
1/n
Reposted by Jan H. Jensen
A new preprint from our team @unisouthampton.bsky.social
Can machine learning predict the space group preference of organic molecules?
Work by Hannah Gittins exploring random forest and graph neural network models to predict space group preferences of organic molecules.
doi.org/10.26434/che...
Can machine learning predict the space group preference of organic molecules?
Work by Hannah Gittins exploring random forest and graph neural network models to predict space group preferences of organic molecules.
doi.org/10.26434/che...
November 26, 2025 at 8:27 AM
A new preprint from our team @unisouthampton.bsky.social
Can machine learning predict the space group preference of organic molecules?
Work by Hannah Gittins exploring random forest and graph neural network models to predict space group preferences of organic molecules.
doi.org/10.26434/che...
Can machine learning predict the space group preference of organic molecules?
Work by Hannah Gittins exploring random forest and graph neural network models to predict space group preferences of organic molecules.
doi.org/10.26434/che...
Later today I'll give a talk entitled "Using QM and ML to predict the regioselectivity of C-H functionalisation reactions". Here are the slides: www.dropbox.com/scl/fi/7l2hf... #compchem
November 25, 2025 at 9:58 AM
Later today I'll give a talk entitled "Using QM and ML to predict the regioselectivity of C-H functionalisation reactions". Here are the slides: www.dropbox.com/scl/fi/7l2hf... #compchem
molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry | ChemRxiv - doi.org/10.26434/che... #compchem
molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry
ABSTRACT: We provide an overview of core molSimplify functionality and recent updates that enhance its capabilities for automated molecular and materials modeling. We describe the mol3D and atom3D cla...
doi.org
November 20, 2025 at 8:46 AM
molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry | ChemRxiv - doi.org/10.26434/che... #compchem
Rapid generation of transition-state conformer ensembles via constrained distance geometry | ChemRxiv - doi.org/10.26434/che... #compchem
Rapid generation of transition-state conformer ensembles via constrained distance geometry
The consideration of transition state (TS) conformer ensembles is required to accurately model a reaction, and thus plays a key role in computational catalyst design. While CREST and GOAT are establis...
doi.org
November 20, 2025 at 8:45 AM
Rapid generation of transition-state conformer ensembles via constrained distance geometry | ChemRxiv - doi.org/10.26434/che... #compchem