Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

Abstract Accurate prediction of toluene/water partition coefficients of neutral species is crucial in drug discovery and separation processes; however, data-driven modeling of these coefficients remains challenging due to limited available experimental data. To address the limitation of available da...

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Bibliographic Details
Main Authors: Thomas Nevolianis, Jan G. Rittig, Alexander Mitsos, Kai Leonhard
Format: Article
Language:English
Published: BMC 2025-08-01
Series:Journal of Cheminformatics
Subjects:
Graph neural network
Multi-fidelity learning
Partition coefficients
Online Access:https://doi.org/10.1186/s13321-025-01057-6
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https://doi.org/10.1186/s13321-025-01057-6

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