Heterogeneous Edge Computing for Molecular Property Prediction with Graph Convolutional Networks

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Graph-based neural networks have proven to be useful in molecular property prediction, a critical component of computer-aided drug discovery. In this application, in response to the growing demand for improved computational efficiency and localized edge processing, this paper introduces a novel approach that leverages specialized accelerators on a heterogeneous edge computing platform. Our focus is on graph convolutional networks, a leading graph-based neural network variant that integrates graph convolution layers with multi-layer perceptrons. Molecular graphs are typically characterized by a low number of nodes, leading to low-dimensional dense matrix multiplications within multi-layer perceptrons—conditions that are particularly well-suited for Edge TPUs. These TPUs feature a systolic array of multiply–accumulate units optimized for dense matrix operations. Furthermore, the inherent sparsity in molecular graph adjacency matrices offers additional opportunities for computational optimization. To capitalize on this, we developed an FPGA GFADES accelerator, using high-level synthesis, specifically tailored to efficiently manage the sparsity in both the graph structure and node features. Our hardware/software co-designed GCN+MLP architecture delivers performance improvements, achieving up to 58× increased speed compared to conventional software implementations. This architecture is implemented using the Pynq framework and TensorFlow Lite Runtime, running on a multi-core ARM CPU within an AMD/Xilinx Zynq Ultrascale+ device, in combination with the Edge TPU and programmable logic.