A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪 enaminestore.com/catalog/EN30...

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Freshly baked pre-print: our SHEF1552 dataset of sigma-hole interactions. DFT optimised geometries and LCCSD(T)-F12 interaction energies. The focus on the manuscript is the insights from the data analysis chemrxiv.org/doi/full/10....

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All of this data is in the training data for a long time

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Love it 🙂 -- and very cute cats -- but check out:

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Attending #SLAS2026 in Boston? Let’s catch up! I will be talking on Tuesday about our Programmable Chemical and Biological Innovation Cloud Lab ai-science-foundry.cmu.edu How we use robotics, automation and agentic AI to drive chemical experiment. #ChemSky #BioSky #CompChemSky

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