Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture - researchr publication

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Bowen Deng, Thijs Stuyver. Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture. Journal of Chemical Information and Computer Sciences, 65(2):649-659, 2025. [doi]

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