Residential College | false |
Status | 已發表Published |
Organic crystal structure prediction via coupled generative adversarial networks and graph convolutional networks | |
Ye, Zhuyifan1,2; Wang, Nannan1; Zhou, Jiantao3,4![]() ![]() ![]() | |
2024-03-04 | |
Source Publication | Innovation
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ISSN | 2666-6758 |
Volume | 5Issue: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. |
Keyword | Monte-carlo Energy Polymorph |
DOI | 10.1016/j.xinn.2023.100562 |
URL | View the original |
Indexed By | ESCI |
Language | 英語English |
WOS Research Area | Science & Technology - Other Topics |
WOS Subject | Multidisciplinary Sciences |
WOS ID | WOS:001188578500001 |
Publisher | CELL PRESS, 50 HAMPSHIRE ST, FLOOR 5, CAMBRIDGE, MA 02139 |
Scopus ID | 2-s2.0-85185266648 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | Faculty 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 Author | Ouyang, Defang |
Affiliation | 1.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 Affilication | Institute of Chinese Medical Sciences |
Corresponding Author Affilication | Institute 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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