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Hardware Acceleration of Molecular Property Graph Prediction on a Heterogeneous Edge Platform
Linköping University, Department of Electrical Engineering, Electronics and Computer Engineering. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0003-1823-4211
Univ Texas Dallas, TX USA.
Linköping University, Department of Electrical Engineering, Electronics and Computer Engineering. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5153-5481
2024 (English)In: 2024 IEEE NORDIC CIRCUITS AND SYSTEMS CONFERENCE, NORCAS, IEEE , 2024Conference paper, Published paper (Refereed)
Abstract [en]

Molecular property prediction is a critical task in computer-aided drug discovery workflows. In this context, representing molecules as graph structures has become a common approach, leading to the development of graph-based neural networks (GNNs). A prominent type of GNN are the graph convolution network (GCN) that incorporates a number of graph convolution layers followed by fully connected layers in the form of multi layer perceptrons (MLP). Addressing the need for enhanced efficiency, this paper introduces an innovative approach that maps different computation types to specialized accelerators in a heterogeneous edge platform. The proposed system integrates an FPGA accelerator for the sparse operations present in the GCN layer and an Edge TPU for ordinary dense operations in the fully connected layer. The FPGA accelerator is described using High-Level Synthesis (HLS) and optimized to handle the sparsity found on the graph structure and node features while the Edge TPU deploys a systolic array of MAC units optimized for dense matrix multiplication. This hardware/software co-designed GCN+MLP architecture utilizes Pynq and TensorFlow Lite Runtime functions, executed on a multi-core ARM CPU available in an AMD/Xilinx Zynq ultrascale+ device, in conjunction with the Edge TPU and programmable logic. Our results demonstrate performance improvements, achieving speedups of up to 47x compared to traditional software implementations.

Place, publisher, year, edition, pages
IEEE , 2024.
Keywords [en]
Graph neural network; hardware accelerators; hardware/software co-design; FPGA HLS; streaming PYNQ overlay; Edge TPU; heterogeneous edge platform; Molecular property prediction; graph representation
National Category
Computer Engineering
Identifiers
URN: urn:nbn:se:liu:diva-213067DOI: 10.1109/NorCAS64408.2024.10752459ISI: 001444043400022Scopus ID: 2-s2.0-85211891171ISBN: 9798331517663 (electronic)ISBN: 9798331517670 (print)OAI: oai:DiVA.org:liu-213067DiVA, id: diva2:1952899
Conference
10th Nordic Circuits and Systems Conference, Lund, SWEDEN, oct 29-30, 2024
Note

Funding Agencies|Wallenberg AI autonomous systems and software (WASP) program - Knut and Alice Wallenberg Foundation

Available from: 2025-04-16 Created: 2025-04-16 Last updated: 2025-04-16

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Citation style
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