Kolmogorov–Arnold graph neural networks for molecular property prediction

Abstract

Graph neural networks (GNNs) have shown remarkable success in molecular property prediction as key models in geometric deep learning. Meanwhile, Kolmogorov–Arnold networks (KANs) have emerged as powerful alternatives to multi-layer perceptrons, offering improved expressivity, parameter efficiency and interpretability. To combine the strengths of both frameworks, we propose Kolmogorov–Arnold GNNs (KA-GNNs), which integrate KAN modules into the three fundamental components of GNNs: node embedding, message passing and readout. We further introduce Fourier-series-based univariate functions within KAN to enhance function approximation and provide theoretical analysis to support their expressiveness. Two architectural variants, KA-graph convolutional networks and KA-augmented graph attention networks, are developed and evaluated across seven molecular benchmarks. Experimental results show that KA-GNNs consistently outperform conventional GNNs in terms of both prediction accuracy and computational efficiency. Moreover, our models exhibit improved interpretability by highlighting chemically meaningful substructures. These findings demonstrate that KA-GNNs offer a powerful and generalizable framework for molecular data modelling, drug discovery and beyond.