Jan H. Jensen
@janhjensen.bsky.social
Computational chemist at the University of Copenhagen #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
SOT-RM: An equivariant shortcut and optimal transportation-based flow model for exploring chemical reaction mechanisms | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
SOT-RM: An equivariant shortcut and optimal transportation-based flow model for exploring chemical reaction mechanisms | ChemRxiv
Accurately modeling three-dimensional reaction mechanisms has been a grand challenge in computational chemistry. Here we introduce SOT-RM (Shortcut and Optimal Transportation-based flow model for Reaction Mechanisms), a unified generative framework that ...
chemrxiv.org
February 4, 2026 at 9:55 AM
SOT-RM: An equivariant shortcut and optimal transportation-based flow model for exploring chemical reaction mechanisms | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
FragmentFlow: Scalable Transition State Generation for Large Molecules
arxiv.org/abs/2602.02310 #compchem
arxiv.org/abs/2602.02310 #compchem
FragmentFlow: Scalable Transition State Generation for Large Molecules
Transition states (TSs) are central to understanding and quantitatively predicting chemical reactivity and reaction mechanisms. Although traditional TS generation methods are computationally expensive...
arxiv.org
February 3, 2026 at 8:41 AM
FragmentFlow: Scalable Transition State Generation for Large Molecules
arxiv.org/abs/2602.02310 #compchem
arxiv.org/abs/2602.02310 #compchem
Reposted by Jan H. Jensen
AstraZeneca is hiring in Predictive Science, Digital, and Automation and you even get my face on your screen. Being real, this is an awesome department to work in though #chemjobs #UKchemjobs #EUchemjobs www.linkedin.com/posts/nessac...
Not 100% sure whether becoming *my* new colleague is a win or a threat, 😂 but the amazing PSDA group at AstraZeneca is looking for new faces to join a clever, fun, and interdisciplinary team! I… | Nes...
Not 100% sure whether becoming *my* new colleague is a win or a threat, 😂 but the amazing PSDA group at AstraZeneca is looking for new faces to join a clever, fun, and interdisciplinary team! I believ...
www.linkedin.com
February 3, 2026 at 8:10 AM
AstraZeneca is hiring in Predictive Science, Digital, and Automation and you even get my face on your screen. Being real, this is an awesome department to work in though #chemjobs #UKchemjobs #EUchemjobs www.linkedin.com/posts/nessac...
Reposted by Jan H. Jensen
"We want AI agents that can discover like we can, not which contain what we have discovered."
youtu.be/2hcsmtkSzIw?...
youtu.be/2hcsmtkSzIw?...
Can humans make AI any better?
YouTube video by Welch Labs
youtu.be
February 1, 2026 at 10:58 AM
"We want AI agents that can discover like we can, not which contain what we have discovered."
youtu.be/2hcsmtkSzIw?...
youtu.be/2hcsmtkSzIw?...
Reposted by Jan H. Jensen
A look at the new MOSAIC paper on an LLM-based system to try to help with predicting synthetic chemical lab procedures:
A New LLM System for Synthesis Planning
www.science.org
January 30, 2026 at 8:48 PM
A look at the new MOSAIC paper on an LLM-based system to try to help with predicting synthetic chemical lab procedures:
New highlight: Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks www.compchemhighlights.org/2026/01/pred... #compchem
January 28, 2026 at 2:03 PM
New highlight: Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks www.compchemhighlights.org/2026/01/pred... #compchem
Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
chemrxiv.org
January 28, 2026 at 10:21 AM
Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
Reposted by Jan H. Jensen
Now out in JACS! 🎉 : "Computing Solvation Free Energies of Small Molecules with Experimental Accuracy"! It's been a pleasure to collaborate on this with Harry Moore (@jhmchem.bsky.social) & Gábor Csányi pubs.acs.org/doi/10.1021/...
January 27, 2026 at 7:28 PM
Now out in JACS! 🎉 : "Computing Solvation Free Energies of Small Molecules with Experimental Accuracy"! It's been a pleasure to collaborate on this with Harry Moore (@jhmchem.bsky.social) & Gábor Csányi pubs.acs.org/doi/10.1021/...
A 3D, Structure-Based, Deep Learning Approach for Predicting the Regioselectivity of Transition-Metal Catalysis | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
chemrxiv.org
January 28, 2026 at 9:30 AM
A 3D, Structure-Based, Deep Learning Approach for Predicting the Regioselectivity of Transition-Metal Catalysis | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
Reposted by Jan H. Jensen
New preprint: Materealize — a multi-agent deliberation system for end-to-end material design and synthesis.
🔗 arxiv.org/abs/2601.15743
🖥️ Demo: huggingface.co/spaces/SNU-M...
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🔗 arxiv.org/abs/2601.15743
🖥️ Demo: huggingface.co/spaces/SNU-M...
[1/7]
January 27, 2026 at 8:05 AM
Reaching for Transition-Metal Chemical Accuracy by Adding Ladders to Fifth-Rung Density Functionals | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
Reaching for Transition-Metal Chemical Accuracy by Adding Ladders to Fifth-Rung Density Functionals | ChemRxiv
Strong electron correlation effects due to multiconfigurational character remain a consistent challenge for modern density functional theory (DFT). Despite their prominent position atop Jacob's Ladder at rung 5, double-hybrid functionals are often even ...
chemrxiv.org
January 27, 2026 at 9:25 AM
Reaching for Transition-Metal Chemical Accuracy by Adding Ladders to Fifth-Rung Density Functionals | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
arxiv.org/abs/2601.16469 #compchem
arxiv.org/abs/2601.16469 #compchem
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
Transition states (TSs) govern the rates and outcomes of chemical reactions, making their accurate prediction a central challenge in computational chemistry. Although recent machine-learning models ac...
arxiv.org
January 27, 2026 at 9:21 AM
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
arxiv.org/abs/2601.16469 #compchem
arxiv.org/abs/2601.16469 #compchem
Reposted by Jan H. Jensen
The new ChemRxiv website is now live! Come and check out the new platform at chemrxiv.org
chemrxiv.org
January 21, 2026 at 3:52 PM
The new ChemRxiv website is now live! Come and check out the new platform at chemrxiv.org
Reposted by Jan H. Jensen
#RobSelects paper of the week #chemicalscience: Real-space analysis and visualization of steric repulsion based on the Pauli kinetic energy excess. #compchem https://doi.org/10.1039/D5SC07952G
A Visualizable and Widely Applicable Steric Repulsion Descriptor for Guiding Experimental Chemistry
While steric effects fundamentally shape molecular behavior and are experiencing renewed interest across chemistry, visualizing where they occur remains challenging. Indeed, steric interactions have traditionally been depicted in a qualitative, often sketchy manner. We present SELF (Steric Exclusion Localiza
pubs.rsc.org
January 12, 2026 at 12:20 PM
#RobSelects paper of the week #chemicalscience: Real-space analysis and visualization of steric repulsion based on the Pauli kinetic energy excess. #compchem https://doi.org/10.1039/D5SC07952G
Toward On-the-Fly Prediction of Reaction Energetics for High-Throughput Screening | ChemRxiv - doi.org/10.26434/che... #compchem
Toward On-the-Fly Prediction of Reaction Energetics for High-Throughput Screening
Machine learning is increasingly used to predict reaction properties such as barrier heights, reaction energies, rates, or yields, as well as the underlying molecular geometries, including transition ...
doi.org
January 12, 2026 at 8:21 AM
Toward On-the-Fly Prediction of Reaction Energetics for High-Throughput Screening | ChemRxiv - doi.org/10.26434/che... #compchem
Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
arxiv.org/abs/2601.05388 #compchem
arxiv.org/abs/2601.05388 #compchem
Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
Implicit solvent models (ISMs) promise to deliver the accuracy of explicit solvent simulations at a fraction of the computational cost. However, despite decades of development, their accuracy has rema...
arxiv.org
January 12, 2026 at 8:15 AM
Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
arxiv.org/abs/2601.05388 #compchem
arxiv.org/abs/2601.05388 #compchem
Reposted by Jan H. Jensen
The Carleton College chemistry department is hiring! Come be my colleague next year! carleton.wd1.myworkdayjobs.com/en-US/Carlet...
Visiting Assistant Professor of Chemistry
The Chemistry Department at Carleton College is seeking applications for a Visiting Assistant Professor starting September 1, 2026. This is a full-time, one-year position with the possibility of renew...
carleton.wd1.myworkdayjobs.com
January 7, 2026 at 6:04 PM
Reposted by Jan H. Jensen
ONE MORE WEEK TO GO !
Please apply and let people know of this opportunity !
#chemjobs Come be my colleague in 2026 ! New position in the Department of Chemistry at the University of Florida. AST/ASO/FULL PROF in Artificial Intelligence for Quantum Chemistry.
explore.jobs.ufl.edu/en-us/job/53...
Please apply and let people know of this opportunity !
#chemjobs Come be my colleague in 2026 ! New position in the Department of Chemistry at the University of Florida. AST/ASO/FULL PROF in Artificial Intelligence for Quantum Chemistry.
explore.jobs.ufl.edu/en-us/job/53...
University of Florida - Details - AST/ASO/FULL PROF in Artificial Intelligence for Quantum Chemistry
explore.jobs.ufl.edu
January 7, 2026 at 5:39 PM
ONE MORE WEEK TO GO !
Please apply and let people know of this opportunity !
#chemjobs Come be my colleague in 2026 ! New position in the Department of Chemistry at the University of Florida. AST/ASO/FULL PROF in Artificial Intelligence for Quantum Chemistry.
explore.jobs.ufl.edu/en-us/job/53...
Please apply and let people know of this opportunity !
#chemjobs Come be my colleague in 2026 ! New position in the Department of Chemistry at the University of Florida. AST/ASO/FULL PROF in Artificial Intelligence for Quantum Chemistry.
explore.jobs.ufl.edu/en-us/job/53...
Reposted by Jan H. Jensen
PeerJ’s flagship journal now welcomes Chemistry, Materials Science, and select Engineering, alongside Biology, Medicine, and Environmental Sciences. Explore the refreshed site + submit: peerj.com #OpenAccess #OpenResearch
January 7, 2026 at 2:03 PM
PeerJ’s flagship journal now welcomes Chemistry, Materials Science, and select Engineering, alongside Biology, Medicine, and Environmental Sciences. Explore the refreshed site + submit: peerj.com #OpenAccess #OpenResearch
Toward fully autonomous closed-loop molecular discovery – A case study on JAK targets | ChemRxiv - doi.org/10.26434/che... #compchem
Toward fully autonomous closed-loop molecular discovery – A case study on JAK targets
Bridging AI and self-driving laboratories, we introduce the first fully-automated, closed-loop molecular discovery cycle, exemplified by the identification of novel JAK inhibitors. With minimal human ...
doi.org
January 7, 2026 at 9:02 AM
Toward fully autonomous closed-loop molecular discovery – A case study on JAK targets | ChemRxiv - doi.org/10.26434/che... #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...