Knowledge graph-enhanced molecular contrastive learning with functional prompt
نویسندگان
چکیده
Abstract Deep learning models can accurately predict molecular properties and help making the search for potential drug candidates faster more efficient. Many existing methods are purely data driven, focusing on exploiting intrinsic topology construction rules of molecules without any chemical prior information. The high dependency makes them difficult to generalize a wider space leads lack interpretability predictions. Here, address this issue, we introduce element-oriented knowledge graph summarize basic elements their closely related functional groups. We further propose method graph-enhanced contrastive with prompt (KANO), external fundamental domain in both pre-training fine-tuning. Specifically, as prior, first design an element-guided augmentation contrastive-based explore microscopic atomic associations violating semantics. Then, learn prompts fine-tuning evoke downstream task-related acquired by pre-trained model. Extensive experiments show that KANO outperforms state-of-the-art baselines 14 property prediction datasets provides chemically sound explanations its This work contributes efficient offering high-quality interpretable representation superior performance.
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ژورنال
عنوان ژورنال: Nature Machine Intelligence
سال: 2023
ISSN: ['2522-5839']
DOI: https://doi.org/10.1038/s42256-023-00654-0