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janhjensen.bsky.social
Computational chemist at the University of Copenhagen. Editor-in-Chief PeerJ Physical Chemistry. #compchem
168 posts 2,848 followers 272 following
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Posts 46 Comments 4

Enhancing Molecular Structure Elucidation with Reasoning-Capable LLMs | ChemRxiv - doi.org/10.26434/che... #compchem

submitted 21 hours ago • 0 comments

New video! How to use the orca compound script to calculate force field parameters for a simple molecule! These are the first steps of what I hope will become a series! #orca #compchem #academicsky #academicchatter #chemsky #science youtu.be/PY4pWL5VjZ4

submitted 2 days ago • 0 comments

Benchmark of approximate quantum chemical and machine learning potentials for biochemical proton transfer reactions | ChemRxiv - doi.org/10.26434/che... #compchem

submitted 5 days ago • 0 comments

Understanding and improving transferability in machine-learned activation energy predictors arxiv.org/abs/2505.00604 #compchem

submitted 5 days ago • 0 comments

So, here we are. Small, interesting sandwiches, anyone? #USResearchocalypse

submitted 6 days ago • 2 comments

Why Don’t Machine Learning Models Extrapolate? #compchem www.linkedin.com/posts/wpwalt...

submitted 6 days ago • 0 comments

Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules www.compchemhighlights.org/2025/04/know... #compchem

submitted 7 days ago • 0 comments

Explainable GNNs in Chemistry: Combining Attribution and Uncertainty Quantification | ChemRxiv - doi.org/10.26434/che... #compchem

submitted 7 days ago • 0 comments

Now out in J. Cheminformatics doi.org/10.1186/s133... #compchem

submitted 8 days ago • 0 comments

Happy to see ChemRxiv now has a Bluesky button! #chemsky

submitted 9 days ago • 1 comment

Including physics-informed atomization constraints in neural networks for reactive chemistry | ChemRxiv - doi.org/10.26434/che... #compchem

submitted 9 days ago • 0 comments

I found a new Python tool for chemists. *clusttraj* is a Python tool for clustering molecular simulation data and correcting RMSD overestimation by optimizing atom matching. arxiv.org/abs/2504.14978 #compchem #chemsky

submitted 10 days ago • 1 comment

#compchem

submitted 11 days ago • 0 comments

Ushering in Ab Initio Quantum Chemistry doi.org/10.1146/annu... #compchem

submitted 12 days ago • 0 comments

Using MolGraph on Google Colab youtu.be/YK5qoCjrRAg #compchem

submitted 12 days ago • 0 comments

Enabling Automation of de Novo Catalyst Design: An Experimentally Validated, Multifactor Design Metric for Olefin Metathesis doi.org/10.1021/acscatal.4c06212 #compchem

submitted 12 days ago • 0 comments

Multi-objective evolutionary strategy for improving semiempirical Hamiltonians in the study of enzymatic reactions at the QM/MM level of theory | ChemRxiv - doi.org/10.26434/che... #compchem

submitted 13 days ago • 0 comments

And this time with tags... we are advertising for a fixed-term post: www.jobs.ac.uk/job/DMU792/l... #CompChem #ChemSky #iTeachChem #chemjobber

submitted 14 days ago • 0 comments

I am glad that this profile written by Luc Rinaldi for Toronto Life Magazine is out. It is about what I am doing and where I am going. Thanks to Luc for the time he took to write this piece. #chemsky #compchemsky

submitted 14 days ago • 1 comment

Lifelong and Universal Machine Learning Potentials for Chemical Reaction Network Explorations arxiv.org/abs/2504.11933 #compchem

submitted 15 days ago • 0 comments

We're offering a fully funded PhD at the intersection of ML/AI and the natural sciences with a focus on sustainability and chemistry. You'll work at WUR in the Netherlands, ranked #3 in environ. sciences, #1 in agricultural science, #38 in life sciences (QS). Apply here: www.wur.nl/nl/vacature/...

submitted 54 days ago • 0 comments

New preprint: Finding Drug Candidate Hits With a Hundred Samples: Ultra-low Data Screening With Active Learning doi.org/10.26434/che... #compchem

submitted 19 days ago • 0 comments

#compchem

submitted 19 days ago • 0 comments

Truly love the analogy... #AcademicSky

submitted 22 days ago • 1 comment

Veritasium: What Everyone Gets Wrong About AI and Learning – Derek Muller Explains youtu.be/0xS68sl2D70?...

submitted 24 days ago • 0 comments

Now with added “Molecular Animations” in 3D

submitted 29 days ago • 0 comments

Join The University of Manchester, AstraZeneca, and Syngenta in a fully funded PhD program on Quantum Mechanics, Machine Learning, and Catalyst Design. 📢 Only one week left to apply! Don't miss out! #PhD #Scholarship #QuantumChemistry #MachineLearning #CatalystDesign #CompChem

submitted 29 days ago • 0 comments

Are you a passionate drug hunter and an inspirational leader with a background in computational chemistry? So you want to make a difference in cancer research? Then this could be for you: jobs.boehringer-ingelheim.com/job/Vienna-S... #ChemJobs #EuChemJobs #ChemSky #CompChem

submitted 29 days ago • 0 comments

Industry PhD opportunity: together with AstraZeneca, we’re recruiting an industial PhD student in data-driven life sciences to join us here in Gothenburg, SE! Deadline to apply April 24. More info in ad: www.scilifelab.se/career/indus...

submitted 30 days ago • 0 comments

📢 PhD offer in my group: “Active learning to accelerate discovery of multi-variate MOFs” — I'm very excited about this new project, #compchem with a strong collaboration with experimental group of Christian Serre / IMAP #chemsky 🔗 www.coudert.name/tmp/PhD_posi...

submitted 30 days ago • 2 comments

#compchemsky A change of paradigm in the use of MD is required. Trajectories should be stored under FAIR requirements to favor its reuse by the community under an open science paradigm. Happy to be part of this letter, now out @naturemethods.bsky.social #biosky www.nature.com/articles/s41...

submitted 32 days ago • 5 comments

Spread the news! Grants available to recruit scientists from outside of Europe to Sweden 🇸🇪 🧠 Please re-post.

submitted 34 days ago • 0 comments

Posting preprints has been transformative for me and how we communicate our work. Thanks bioRxiv (and arXiv and ChemRxiv etc) and all who make it possible 🙏

submitted 35 days ago • 3 comments

Designing Target-specific Data Sets for Regioselectivity Predictions on Complex Substrates www.compchemhighlights.org/2025/03/desi... #compchem

submitted 37 days ago • 0 comments

#compchem

submitted 38 days ago • 0 comments

Generative deep learning for de novo drug design – a chemical space odyssey | ChemRxiv - doi.org/10.26434/che... #compchem

submitted 40 days ago • 0 comments

Optimizing Absolute Binding Free Energy calculations for production usage | ChemRxiv - doi.org/10.26434/che... #compchem

submitted 40 days ago • 0 comments

Another onymous, impact neutral review sent off. This time for Angew. Chem. proteinsandwavefunctions.blogspot.com/2016/01/writ...

submitted 41 days ago • 0 comments

#RobSelects paper of the week #angew_chem: A global optimization and structure sampling algorithm that does not rely on molecular dynamics. #compchem https://doi.org/10.1002/anie.202500393

submitted 42 days ago • 1 comment

Now out in Chemical Science doi.org/10.1039/D4SC... #compchem

submitted 42 days ago • 0 comments

We are searching for PostDocs! If you are interested in Bayesian optimization, generative AI & lab automation, please take a look! jobs.boehringer-ingelheim.com/job/Ingelhei... jobs.boehringer-ingelheim.com/job/Ingelhei... jobs.boehringer-ingelheim.com/job/Ingelhei... #chemjobs #postdoc #chemsky

submitted 42 days ago • 0 comments

#compchem

submitted 42 days ago • 0 comments

#compchem

submitted 44 days ago • 0 comments

🚀 Exciting news! We're organizing a @cecamevents.bsky.social Flagship Workshop on Quantum Chemistry in Drug Design in Prague, Sept 8–10, 2025! Join top experts from academia & industry. Few spots left for contributed talks! 📢 Apply now: www.cecam.org/workshop-det... #compchem #cadd #QM #CECAM

submitted 44 days ago • 0 comments

Gemma Solomon and I are looking for a postdoc to work across the two groups on modelling biological systems with a view to applications for quantum computing More details about the project including how to apply in the link below. Deadline April 9 2025 candidate.hr-manager.net/ApplicationI...

submitted 46 days ago • 3 comments

A PhD position in theoretical chemistry (2025-2028) is available in my group starting in October. Info&Apply: huixrotllant.github.io/openings.html #academicjobs #compchem Please RT

submitted 48 days ago • 0 comments