Author

K. Jorner

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Open access 2026

Bridging CGR Representations and Language Models for Reaction Property Prediction

Accurate prediction of reaction properties, such as activation energies, enthalpies, rate constants and yields, is key to the design of efficient and sustainable chemical processes. While graph-based models using Condensed...

Giustino Sulpizio, Charlotte Gerhaher, Esther Heid et al. · Digital Discovery · 0 citations

Open access Aug 2026

Chemically Intuitive Descriptors for Predicting CH Borylation Regioselectivity

We present a robust machine‐learning (ML) framework incorporating chemically intuitive descriptors to predict regioselectivity in CH borylation reactions. Our method integrates electronic parameters (pKa values, CM5 atomic charges, Fukui indices) and steric metrics (buried volume, solvent‐accessible surface area) to s...

Rasmus M Borup, K. Jorner, J. H. Jensen · ChemistryEurope · 1 citation