The topology of molecular representations and its influence on machine learning performance
Abstract Advancements in cheminformatics have led to numerous methods for encoding molecules numerically. The choice of molecular representation impacts the accuracy and generalizability of learning algorithms applied to chemical datasets. Designing and selecting the appropriate representation often...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-07-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-01045-w |
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