DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules

Abstract

Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain adaptation issues, and over-smoothing. We introduce DenseGNN, which employs Dense Connectivity Network (DCN), Hierarchical Node-Edge-Graph Residual Networks (HRN), and Local Structure Order Parameters Embedding (LOPE) to address these challenges. DenseGNN achieves state-of-the-art performance on datasets such as JARVIS-DFT, Materials Project, and QM9, improving the performance of models like GIN, Schnet, and Hamnet on materials datasets. By optimizing atomic embeddings and reducing computational costs, DenseGNN enables deeper architectures and surpasses other GNNs in crystal structure distinction, approaching X-ray diffraction method accuracy. This advances materials discovery and design.

DenseGNN optimizes computational efficiency and accuracy in predicting material properties using DCN, HRN, and LOPE. It enhances transferability and overcomes over-smoothing, enabling deep architectures. Performance improvements on JARVIS-DFT, Materials Project, and QM9 datasets advance materials discovery and design

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