Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
Machine learning the electronic structure of open shell transition metal complexes presents unique challenges, including robust and automated data set generation. Here, we introduce tools that simplify data acquisition from density functional theory (DFT) and validation of trained machine learning m...
| मुख्य लेखकों: | , , , , |
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| अन्य लेखक: | |
| स्वरूप: | लेख |
| भाषा: | English |
| प्रकाशित: |
American Chemical Society
2019
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| ऑनलाइन पहुंच: | https://hdl.handle.net/1721.1/122820 |