Jan H. Jensen
Computational chemist at the University of Copenhagen #compchem
- Agente Estructural: An Artificially Intelligent Molecular Editor arxiv.org/abs/2602.04849 #compchem
- 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
- Reposted by Jan H. JensenAstraZeneca 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...
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- "We want AI agents that can discover like we can, not which contain what we have discovered." youtu.be/2hcsmtkSzIw?...
- Reposted by Jan H. JensenA 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
- Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
- Reposted by Jan H. JensenNow 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
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- 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
- Reposted by Jan H. JensenThe new ChemRxiv website is now live! Come and check out the new platform at chemrxiv.org
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- 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
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- Toward fully autonomous closed-loop molecular discovery – A case study on JAK targets | ChemRxiv - doi.org/10.26434/che... #compchem
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- New highlight: One step retrosynthesis of drugs from commercially available chemical building blocks and conceivable coupling reactions #compchem www.compchemhighlights.org/2025/12/one-...
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- "In a world where the cost of the answers is dropping to 0, the value of the question becomes everything" youtu.be/dcolM6W5Odc?...
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- Teaching higher-ed STEM in the age of AI docs.google.com/document/d/1... #chemsky
- 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
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- 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
- The ideal candidate has experience in Quantum chemistry calculations (especially reactivity) Programming (especially Python) Cheminformatics software (especially RDKit) Start date in early 2026
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- Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site | ChemRxiv - doi.org/10.26434/che... #compchem
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- People who use "reply all" to admonish a person for using "reply all" ...
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- 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
- New highlight: From Random Determinants to the Ground State www.compchemhighlights.org/2025/11/from... #compchem
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- 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
- Rapid generation of transition-state conformer ensembles via constrained distance geometry | ChemRxiv - doi.org/10.26434/che... #compchem
- A General Pythonic Framework for DFT-in-DFT and WF-in-DFT Embedding | ChemRxiv - doi.org/10.26434/che... #compchem
- From Random Determinants to the Ground State arxiv.org/abs/2511.14734 #compchem
- Exploring Transition Metal Complexes with Large Language Models | ChemRxiv - doi.org/10.26434/che... #compchem
- Toward lab-ready AI synthesis plans with protection strategies and route scoring | ChemRxiv - doi.org/10.26434/che... #compchem
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- A Software Framework for Physics- and AI-Driven Homogeneous Catalyst Design and Reactivity Optimization | ChemRxiv - doi.org/10.26434/che... #compchem
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- Toward lab-ready AI synthesis plans with protection strategies and route scoring | ChemRxiv - doi.org/10.26434/che... #compchem
- Reaction Database for Catalysis and Organometallics via Freely Available Supplementary Information | ChemRxiv - doi.org/10.26434/che... #compchem
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- New highlight: Electron flow matching for generative reaction mechanism prediction www.compchemhighlights.org/2025/10/elec... #compchem
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- Reposted by Jan H. JensenDo 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 Jan H. JensenSkala is now available to everyone! Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback. #compchem
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- Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Dataset www.compchemhighlights.org/2025/09/fund... #compchem
- I ... that's ... no ... uuuhm #tooclosetohome youtu.be/8AeCo3AD1cM?...
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- UMA: A Family of Universal Models for Atoms www.compchemhighlights.org/2025/08/uma-... #compchem
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- Computing solvation free energies of small molecules with first principles accuracy www.compchemhighlights.org/2025/07/comp... #compchem
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- New Practical Cheminformatics Post patwalters.github.io/Three-Papers...
- Global Kinetic-Thermodynamic Responses: Derivation of a General Non-Linear Equation and Demonstrations on Chemical Reactions | ChemRxiv - doi.org/10.26434/che... #compchem
