SubGrapher: Visual Fingerprinting of Chemical Structures

• URL: http://arxiv.org/abs/2504.19695v1
• Date: Mon, 28 Apr 2025 11:45:46 GMT
• Title: SubGrapher: Visual Fingerprinting of Chemical Structures
• Authors: Lucas Morin, Gerhard Ingmar Meijer, Valéry Weber, Luc Van Gool, Peter W. J. Staar,
• Abstract summary: SubGrapher is a method for the visual fingerprinting of chemical structure images.<n>Unlike conventional Optical Chemical Structure Recognition (OCSR) models that attempt to reconstruct full molecular graphs, SubGrapher focuses on extracting molecular fingerprints directly from chemical structure images.<n>Our approach is evaluated against state-of-the-art OCSR and fingerprinting methods, demonstrating superior retrieval performance and robustness across diverse molecular depictions.
• Score: 46.677062201188015
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Automatic extraction of chemical structures from scientific literature plays a crucial role in accelerating research across fields ranging from drug discovery to materials science. Patent documents, in particular, contain molecular information in visual form, which is often inaccessible through traditional text-based searches. In this work, we introduce SubGrapher, a method for the visual fingerprinting of chemical structure images. Unlike conventional Optical Chemical Structure Recognition (OCSR) models that attempt to reconstruct full molecular graphs, SubGrapher focuses on extracting molecular fingerprints directly from chemical structure images. Using learning-based instance segmentation, SubGrapher identifies functional groups and carbon backbones, constructing a substructure-based fingerprint that enables chemical structure retrieval. Our approach is evaluated against state-of-the-art OCSR and fingerprinting methods, demonstrating superior retrieval performance and robustness across diverse molecular depictions. The dataset, models, and code will be made publicly available.

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