December 2, 2025 Dataset Open Access

Tahmasbi, Hossein; Beerbaum, Michael; Brzoza, Bartosz; Cangi, Attila; Kühne, Thomas Dae-Song

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    "description": "<p>You can find the Python scripts we developed&nbsp;to train a neural network model to predict the electron delocalization energies of water molecules here. The training datasets are not included but can be provided upon reasonable request.</p>", 
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    "title": "Data publication: Data publication: Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems"
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