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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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-08-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-01057-6 |
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