Large language model guided automated reaction pathway exploration
Abstract Fast and efficient automated exploration of reaction pathways is essential for studying reaction mechanisms and advancing data-driven approaches for reaction development and catalyst design. Here, we present a new program (utilizing Python and Fortran), capable of conducting automated, fast...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-08-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-025-01630-y |
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