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Organic crystal structure prediction via coupled generative adversarial networks and graph convolutional networks
Ye, Zhuyifan1,2; Wang, Nannan1; Zhou, Jiantao3,4; Ouyang, Defang1,5
2024-03-04
Source PublicationInnovation
ISSN2666-6758
Volume5Issue:2Pages:100562
Abstract

Organic crystal structures exert a profound impact on the physicochemical properties and biological effects of organic compounds. Quantum mechanics (QM)–based crystal structure predictions (CSPs) have somewhat alleviated the dilemma that experimental crystal structure investigations struggle to conduct complete polymorphism studies, but the high computing cost poses a challenge to its widespread application. The present study aims to construct DeepCSP, a feasible pure machine learning framework for minute-scale rapid organic CSP. Initially, based on 177,746 data entries from the Cambridge Crystal Structure Database, a generative adversarial network was built to conditionally generate trial crystal structures under selected feature constraints for the given molecule. Simultaneously, a graph convolutional attention network was used to predict the density of stable crystal structures for the input molecule. Subsequently, the distances between the predicted density and the definition-based calculated density would be considered to be the crystal structure screening and ranking basis, and finally, the density-based crystal structure ranking would be output. Two such distinct algorithms, performing the generation and ranking functionalities, respectively, collectively constitute the DeepCSP, which has demonstrated compelling performance in marketed drug validations, achieving an accuracy rate exceeding 80% and a hit rate surpassing 85%. Inspiringly, the computing speed of the pure machine learning methodology demonstrates the potential of artificial intelligence in advancing CSP research.

KeywordMonte-carlo Energy Polymorph
DOI10.1016/j.xinn.2023.100562
URLView the original
Indexed ByESCI
Language英語English
WOS Research AreaScience & Technology - Other Topics
WOS SubjectMultidisciplinary Sciences
WOS IDWOS:001188578500001
PublisherCELL PRESS, 50 HAMPSHIRE ST, FLOOR 5, CAMBRIDGE, MA 02139
Scopus ID2-s2.0-85185266648
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionFaculty of Health Sciences
Faculty of Science and Technology
Institute of Chinese Medical Sciences
THE STATE KEY LABORATORY OF INTERNET OF THINGS FOR SMART CITY (UNIVERSITY OF MACAU)
THE STATE KEY LABORATORY OF QUALITY RESEARCH IN CHINESE MEDICINE (UNIVERSITY OF MACAU)
DEPARTMENT OF COMPUTER AND INFORMATION SCIENCE
DEPARTMENT OF PUBLIC HEALTH AND MEDICINAL ADMINISTRATION
Corresponding AuthorOuyang, Defang
Affiliation1.State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau, 999078, Macao
2.Faculty of Applied Sciences, Macao Polytechnic University, Macao, 999078, Macao
3.State Key Laboratory of Internet of Things for Smart City, University of Macau, Macau, 999078, Macao
4.Department of Computer and Information Science, Faculty of Science and Technology, University of Macau, Macau, 999078, Macao
5.Department of Public Health and Medicinal Administration, Faculty of Health Sciences, University of Macau, Macau, 999078, Macao
First Author AffilicationInstitute of Chinese Medical Sciences
Corresponding Author AffilicationInstitute of Chinese Medical Sciences;  Faculty of Health Sciences
Recommended Citation
GB/T 7714
Ye, Zhuyifan,Wang, Nannan,Zhou, Jiantao,et al. Organic crystal structure prediction via coupled generative adversarial networks and graph convolutional networks[J]. Innovation, 2024, 5(2), 100562.
APA Ye, Zhuyifan., Wang, Nannan., Zhou, Jiantao., & Ouyang, Defang (2024). Organic crystal structure prediction via coupled generative adversarial networks and graph convolutional networks. Innovation, 5(2), 100562.
MLA Ye, Zhuyifan,et al."Organic crystal structure prediction via coupled generative adversarial networks and graph convolutional networks".Innovation 5.2(2024):100562.
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