Generating Molecular Fragmentation Graphs with Autoregressive Neural Networks
The accurate prediction of tandem mass spectra from molecular structures has the potential to unlock new metabolomic discoveries by augmenting the community's libraries of experimental reference standards. Cheminformatic spectrum prediction strategies use a "bond-breaking" framework t...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2025
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| Online Access: | https://hdl.handle.net/1721.1/158165 |