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Poster
in
Workshop: AI for Accelerated Materials Design (AI4Mat-2023)

Connectivity Optimized Nested Graph Networks for Crystal Structures

Robin Ruff · Patrick Reiser · Jan Stühmer · Pascal Friederich

Keywords: [ material sciences ] [ graph neural networks ] [ Deep Learning ]


Abstract:

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we systematically investigate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs model performance. We propose the asymmetric unit cell as a representation to reduce the number of nodes needed to represent periodic graphs by exploiting all symmetries of the system. Without any loss in accuracy, this substantially reduces the computational cost and thus time needed to train large graph neural networks. Furthermore, with a systematically built GNN architecture based on message passing and line graph templates, we introduce a general architecture (Nested Graph Network, NGN) that is applicable to a wide range of tasks. Using those models, we improve state-of-the-art results across all tasks within the MatBench benchmark. Further analysis shows that optimized connectivity and deeper message functions are responsible for the improvement. Asymmetric unit cells and connectivity optimization can be generally applied to (crystal) graph networks, while our suggested nested graph framework will open new ways of systematic comparison of GNN architectures.

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