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

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

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...

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

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

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...

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

WooHoo! @chemrxiv.org has just crossed 10,000 papers (preprints) in the Theoretical and computational chemistry section! #compchem This is the largest section so far... chemrxiv.org/engage/chemr...

A Software Framework for Physics- and AI-Driven Homogeneous Catalyst Design and Reactivity Optimization | ChemRxiv - doi.org/10.26434/che... #compchem

#RobSelects paper of the week #j_a_c_s: Frustrated Lewis pair catalyst for coupling formate esters with vinyl and aryl organoboranes. #catalysis https://doi.org/10.1021/jacs.5c17878

This week's #RDKit blog post looks at LOBSTER, a nice molecular superposition data set that came out last year. Now that everything's loaded into a database using lwreg, I can start playing with the data in future posts. greglandrum.github.io/rdkit-blog/p...

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

Oh, sorry, I made a mistake. I copied the TS3 structure into TS1. The corrected figure should be. As for wB97M-V/def2-TZVPD, its relative energy of TS1 is very close to M06-2X/def2-TZVPP (within <0.1 kcal/mol). I will share the notebook, IRC and data very soon.

A failure case for deep-learning potential: the TS1 geometry is so weird that UMA and Orb-v3 underestimate the barrier by ~15 kcal/mol, likely because it far from the training set. Handling chemical reactions is extremely hard for general deep learning models. #compchem #compchemsky

New highlight: Electron flow matching for generative reaction mechanism prediction www.compchemhighlights.org/2025/10/elec... #compchem

Save the date! Next year's European #RDKit UGM will take place from 16-18 September in Darmstadt, Germany. Pre-registration will open in early 2026.

Do 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

Skala 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

I have a fully funded PhD position available in my group in Copenhagen: candidate.hr-manager.net/ApplicationI...

Some non-MOF content today to clean your palate. Want 70x fast, 2x accurate Hessians for any equivariant machine learning force field? We got you! #compchemsky #chemsky #machinelearning #mlff

Am at the University of Copenhagen Frontier Research in Denmark meeting celebrating the @erc.europa.eu. Rector David Lassen highlights how his first meeting with the ERC was a grant rejection, and how it's important to tell early career scientists about the CV of failure in addition to successes 1/n

I know this has been one of the most widely requested features. Should be in the release on 10/23 #chemsky #compchemsky #opensource

I forgot to post over the weekend... The new #RDKit blog post is a short one showing how to get decent 2D renderings for systems with intramolecular hydrogen bonds. greglandrum.github.io/rdkit-blog/p...

My talk at the #RDKit UGM in Prague youtu.be/TduH7v-biyY?... #compchem

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?...