Graph Neural Network

Capturing molecular interactions in graph neural networks: a case study in multi-component phase equilibrium
Graph neural networks (GNNs) have been widely used for predicting molecular properties, especially for single molecules. However, when …
Shiyi Qin, Shengli Jiang, Jianping Li, Prasanna Balaprakash, Reid C Van Lehn, Victor M Zavala
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Capturing molecular interactions in graph neural networks: a case study in multi-component phase equilibrium
Graph neural network architecture search for molecular property prediction
Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the …
Shengli Jiang, Prasanna Balaprakash
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Graph neural network architecture search for molecular property prediction