Organic crystal structure prediction via coupled generative adversarial networks and graph convolutional networks
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 cond...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-03-01
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| Series: | The Innovation |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S266667582300190X |