Data-driven multi-objective molecular design of ionic liquid with high generation efficiency on small dataset

Data-driven multi-objective molecular design of ionic liquid with high generation efficiency on small dataset

Ionic liquids (ILs) are promising electrolytes or solvents for numerous applications owing to their unique properties. However, it is a challenge to design the ideal IL with the required properties. Variational autoencoders (VAEs) trained by significantly large datasets have shown good performance i...

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Bibliographic Details
Main Authors: Xiangyang Liu, Jianchun Chu, Ziwen Zhang, Maogang He
Format: Article
Language:English
Published: Elsevier 2022-08-01
Series:Materials & Design
Subjects:
Machine learning
Ionic liquid
Molecular design
Generative model
Online Access:http://www.sciencedirect.com/science/article/pii/S026412752200510X

Internet

http://www.sciencedirect.com/science/article/pii/S026412752200510X

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