Code and Data for the Publication: "Solvation free energies of anions: from curated reference data to predictive models"
Description
This compilation includes 8241 experimental pKa values across 8 solvents, 5536 computed gas-phase acidities, 6090 solvation energies of anions and 6088 solvation energies of neutral compounds computed using COSMO-RS. All citations should refer to the manuscript:
Nevolianis, T., Zheng, J.W., Müller, S., Baumann, M., Tshepelevitsh, S., Kaljurand, I., Leito, I., Smirnova, I., Green, W.H., Leonhard, K. Solvation free energies of anions: from curated reference data to predictive models. Submitted in 2025.
Until the publication is available, citations to the ChemRxiv preprint are also acceptable:
Nevolianis, T., Zheng, J.W., Müller, S., Baumann, M., Tshepelevitsh, S., Kaljurand, I., Leito, I., Smirnova, I., Green, W.H., Leonhard, K. Solvation free energies of anions: from curated reference data to predictive models. ChemRxiv. 2025; doi:10.26434/chemrxiv-2025-8bj2t-v2
Note: To load the models for solvation & pKa using the Chemprop Python API, you will need to instantiate the MPNNs as MulticomponentMPNNs. From there, we advise following the documentation (https://chemprop.readthedocs.io/en/latest/predicting_regression_reaction.html).
Notes
Version V2a: includes references for pKa data
Version V2: split models into separate directories, updated test splits to remove erroneously repeated species (stereoisomers)
Version V1a: fixed broken models file
Version V1: initial upload
Files
data.zip
Files
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