Machine learning of molecular electronic properties in chemical compound space
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure–property relationships. Such relationships enable high-throughput scr...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2013-01-01
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| Series: | New Journal of Physics |
| Online Access: | https://doi.org/10.1088/1367-2630/15/9/095003 |