OCMR: A comprehensive framework for optical chemical molecular recognition.
Comput Biol Med
; 163: 107187, 2023 09.
Article
em En
| MEDLINE
| ID: mdl-37393787
ABSTRACT
Artificial intelligence (AI) has achieved significant progress in the field of drug discovery. AI-based tools have been used in all aspects of drug discovery, including chemical structure recognition. We propose a chemical structure recognition framework, Optical Chemical Molecular Recognition (OCMR), to improve the data extraction capability in practical scenarios compared with the rule-based and end-to-end deep learning models. The proposed OCMR framework enhances the recognition performances via the integration of local information in the topology of molecular graphs. OCMR handles complex tasks like non-canonical drawing and atomic group abbreviation and substantially improves the current state-of-the-art results on multiple public benchmark datasets and one internally curated dataset.
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MEDLINE
Assunto principal:
Inteligência Artificial
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Benchmarking
Idioma:
En
Revista:
Comput Biol Med
Ano de publicação:
2023
Tipo de documento:
Article