Abstract
Fast and accurate prediction of solvent effects on reaction rates are crucial for kinetic modeling, chemical process design, and high-throughput solvent screening. Despite the recent advance in machine learning, a scarcity of reliable data has hindered the development of predictive models that are generalizable for diverse reactions and solvents. In this work, we generate a large set of data with the COSMO-RS method for over 28 000 neutral reactions and 295 solvents and train a machine learning model to predict the solvation free energy and solvation enthalpy of activation (ΔΔG(‡)(solv), ΔΔH(‡)(solv)) for a solution phase reaction. On unseen reactions, the model achieves mean absolute errors of 0.71 and 1.03 kcal mol(-1) for ΔΔG(‡)(solv) and ΔΔH(‡)(solv), respectively, relative to the COSMO-RS calculations. The model also provides reliable predictions of relative rate constants within a factor of 4 when tested on experimental data. The presented model can provide nearly instantaneous predictions of kinetic solvent effects or relative rate constants for a broad range of neutral closed-shell or free radical reactions and solvents only based on atom-mapped reaction SMILES and solvent SMILES strings.