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A benchmark evaluation of chemical structure extraction from patents: insights and challenges in chemical structure recognition
Umeå universitet, Teknisk-naturvetenskapliga fakulteten, Kemiska institutionen.
Department of Technology and Natural Sciences (ITN), Linköping University, Linköping, Sweden.
Umeå universitet, Teknisk-naturvetenskapliga fakulteten, Institutionen för datavetenskap.ORCID-id: 0000-0002-7788-3986
Umeå universitet, Teknisk-naturvetenskapliga fakulteten, Institutionen för matematik och matematisk statistik.
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2026 (Engelska)Ingår i: Chemical Research in Toxicology, ISSN 0893-228X, E-ISSN 1520-5010, Vol. 39, nr 7, s. 1349-1356Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Early warning systems (EWSs) are currently being developed by various authorities aiming at identifying potentially hazardous chemicals before they become a threat to the environment and human health. In this context, patents provide an excellent data source for exploring novel chemistry or the use of chemicals in materials and products. However, analysis of patents is challenging, including unraveling molecular structures presented as graphics depicting various elements, functional groups, and molecular bonds. Our study aims to improve EWS using automated artificial intelligence-based molecular structure recognition methods for encoding these for further hazard analysis. Current structure extraction tools are primarily trained on chemical structures collected from publicly available data sets, and the application of these tools to patent-specific chemical data has received little attention. This paper presents a field study utilizing the three tools Decimer, Molscribe, and Mathpix and assesses their performance in recognizing chemical structures in patents. Two data sets were compiled and curated including (1) diverse organic chemicals and (2) per- and polyfluoroalkyl substances (PFAS). It was revealed that these tools perform well on simpler molecular structures, whereas they struggle with more complex structural features, including repetitive units, cross-bonding, and Markush structures. Furthermore, it was discovered that these tools are extremely sensitive to image artifacts such as noise from lines and dots or distortions. Overcoming these challenges will be critical before implementation in automated EWS and thereby enable screening of patents for rapid and effective identification of potentially hazardous emerging chemicals.

Ort, förlag, år, upplaga, sidor
American Chemical Society (ACS), 2026. Vol. 39, nr 7, s. 1349-1356
Nyckelord [en]
Molecular structure, Mathematical methods, Extraction, Chemical structure
Nationell ämneskategori
Farmakologi och toxikologi
Identifikatorer
URN: urn:nbn:se:umu:diva-257269DOI: 10.1021/acs.chemrestox.6c00057ISI: 001776277700001PubMedID: 42186716Scopus ID: 2-s2.0-105044894943OAI: oai:DiVA.org:umu-257269DiVA, id: diva2:2091400
Forskningsfinansiär
EU, Horisont Europa, 101057014Tillgänglig från: 2026-08-11 Skapad: 2026-08-11 Senast uppdaterad: 2026-09-03Bibliografiskt granskad

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Tariq, FarinaJiang, LiliRydén, PatrikAndersson, Patrik L.

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Kemiska institutionenInstitutionen för datavetenskapInstitutionen för matematik och matematisk statistik
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