Benchmarking molecular conformer augmentation with context-enriched training: graph-based transformer versus GNN models
Abstract The field of molecular representation has witnessed a shift towards models trained on molecular structures represented by strings or graphs, with chemical information encoded in nodes and bonds. Graph-based representations offer a more realistic depiction and support 3D geometry and conform...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-05-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-01004-5 |
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