Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

Grand Challenges for Predictive Modeling in Small Molecule Drug Discovery | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

New highlight: Classical solution of the FeMo-cofactor model to chemical accuracy and its implications www.compchemhighlights.org/2026/02/clas... #compchem

Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions arxiv.org/abs/2602.20232 #compchem

Sampling a GDB-20 Database of 32 Trillion Drug-Like Molecules by Generative Artificial Intelligence | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

A Reinforcement Learning-guided Genetic Algorithm Integrating Medicinal Chemistry-inspired Molecular Transformations | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

Goddness, there's lots to say about this. Good to see the case pro laid out in detail. I wonder if Nature will be publishing the counter-argument too? www.nature.com/articles/d41...

tmQM-RDF Dataset: a Knowledge Graph Representing Transition Metal Complexes #compchem arxiv.org/abs/2602.07091

#RobSelects paper of the week #acscentsci: Systematic statistical analysis of 66,000 organic reactions from high-throughput experiments representative of pharmaceutical drug discovery. #OrgChem https://doi.org/10.1021/acscentsci.5c02031

Structure-free generation of transition state conformations with Bayesian flow networks | ChemRxiv chemrxiv.org/doi/full/10.... #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

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...

"We want AI agents that can discover like we can, not which contain what we have discovered." youtu.be/2hcsmtkSzIw?...

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

Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

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

#chemsky #compchemsky

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

The new ChemRxiv website is now live! Come and check out the new platform at chemrxiv.org

#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

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model arxiv.org/abs/2601.05388 #compchem

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...

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

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…

New highlight: One step retrosynthesis of drugs from commercially available chemical building blocks and conceivable coupling reactions #compchem www.compchemhighlights.org/2025/12/one-...

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...

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

"In a world where the cost of the answers is dropping to 0, the value of the question becomes everything" youtu.be/dcolM6W5Odc?...

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!

Teaching higher-ed STEM in the age of AI docs.google.com/document/d/1... #chemsky

🚀 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

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...

Inverse Design of Frustrated Lewis Pairs for Direct Catalytic CO2 Hydrogenation: Refining and Expanding Design Rules | ChemRxiv - doi.org/10.26434/che... #compchem

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

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" ...

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! 🎉

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...