Code and Data for the Publication: "Solvation free energies of anions: from curated reference data to predictive models"

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).本数据集汇编涵盖8种溶剂下的8241个实验pKa值、5536个计算气相酸度值、6090个阴离子溶剂化能，以及6088个通过COSMO-RS计算得到的中性化合物溶剂化能。所有引用均应指向以下稿件： Nevolianis, T., Zheng, J.W., Müller, S., Baumann, M., Tshepelevitsh, S., Kaljurand, I., Leito, I., Smirnova, I., Green, W.H., Leonhard, K. 《阴离子溶剂化自由能：从精选参考数据到预测模型》. 2025年投稿。 在正式出版前，亦可引用该ChemRxiv预印本： Nevolianis, T., Zheng, J.W., Müller, S., Baumann, M., Tshepelevitsh, S., Kaljurand, I., Leito, I., Smirnova, I., Green, W.H., Leonhard, K. 《阴离子溶剂化自由能：从精选参考数据到预测模型》. ChemRxiv. 2025; doi:10.26434/chemrxiv-2025-8bj2t-v2 注意：若需通过Chemprop Python应用程序编程接口加载溶剂化能与pKa预测模型，需将MPNNs（消息传递神经网络，Message Passing Neural Networks）实例化为MulticomponentMPNNs（多组分消息传递神经网络）。后续建议遵循官方文档操作：https://chemprop.readthedocs.io/en/latest/predicting_regression_reaction.html。