Automated Molecular Concept Generation and Labeling with Large Language Models (2025.coling-main)
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| Challenge: | Concept-based models lack explainability and need predefined concepts and manual labeling in molecular science. |
| Approach: | They propose a framework that leverages Large Language Models to generate and label predictive molecular concepts without human input. |
| Outcome: | The proposed framework outperforms existing models on several benchmarks while maintaining explainability and allowing easy intervention. |
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