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DTSTART;TZID=Europe/Rome:20251031T003000
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DTSTAMP:20260502T002733
CREATED:20251028T180430Z
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UID:50607-1761870600-1761915600@www.isislab.it
SUMMARY:Seminar by Antonio De Caro: SIGMo: High-Throughput Batched Subgraph Isomorphism on GPUs for Molecular Matching
DESCRIPTION:Abstract. Subgraph isomorphism is a fundamental graph problem with applications in diverse domains from biology to social network analysis. Of particular interest is molecular matching\, which uses a subgraph isomorphism formulation for the drug discovery process. While subgraph isomorphism is known to be NP-complete and computationally expensive\, in the molecular matching formulation a number of domain constraints allow for efficient implementations. This paper presents SIGMo\, a high-throughput\, portable subgraph isomorphism framework for GPUs\, specifically designed for batch molecular matching. SIGMo takes advantage of the specific domain formulation to provide a more efficient filter-and-join strategy: the framework introduces a novel multi-level iterative filtering technique based on neighborhood signature encoding to efficiently prune candidates prior to a GPU-optimized join phase using a stack-based DFS traversal. The GPU implementation is written in SYCL\, allowing portable execution on AMD\, Intel\, and NVIDIA GPUs. Our experimental evaluation on a large dataset from ZINC demonstrates up to 1470\times speedup over state-of-the-art subgraph isomorphism frameworks\, and achieves a throughput of 7.7 billion matches per second on a cluster with 256 GPUs. \n\n\n\nVenue. SC'25: International Conference for High Performance Computing\, Networking\, Storage\, and Analysis
URL:https://www.isislab.it/event/seminar-by-antonio-de-caro-sigmo-high-throughput-batched-subgraph-isomorphism-on-gpus-for-molecular-matching/
LOCATION:Laboratorio ISISLab\, Dipartimento di Informatica\, Università di Salerno (Edificio F\, Stecca 7\, Lab. 10\, II piano) – Via Giovanni Paolo II\, 132\, 84084 Fisciano (SA)
CATEGORIES:Seminari
ATTACH;FMTTYPE=image/png:https://www.isislab.it/wp-content/uploads/2025/10/Seminar-2025-10-31.png
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