Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
Transition state search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for accurate 3D transition state structures, however, requires numerous computationally intensive quantum chemistry calculations due to the complexity of potential energy surfa...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
Nature
2023
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| Online Access: | https://hdl.handle.net/1721.1/153174 |