Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property Prediction
<|reference_start|>Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property Prediction: Accurate prediction of molecular properties is crucial in drug discovery. Traditional methods often overlook that real-world molecules typically exhibit multiple property labels with complex correlations. To this end, we propose a novel framework, HiPM, which stands for hierarchical prompted molecular representation learning framework. HiPM leverages task-aware prompts to enhance the differential expression of tasks in molecular representations and mitigate negative transfer caused by conflicts in individual task information. Our framework comprises two core components: the Molecular Representation Encoder (MRE) and the Task-Aware Prompter (TAP). MRE employs a hierarchical message-passing network architecture to capture molecular features at both the atom and motif levels. Meanwhile, TAP utilizes agglomerative hierarchical clustering algorithm to construct a prompt tree that reflects task affinity and distinctiveness, enabling the model to consider multi-granular correlation information among tasks, thereby effectively handling the complexity of multi-label property prediction. Extensive experiments demonstrate that HiPM achieves state-of-the-art performance across various multi-label datasets, offering a novel perspective on multi-label molecular representation learning.<|reference_end|>
@article{kang2024adapting,
    title={Adapting Differential Molecular Representation with Hierarchical Prompts
  for Multi-label Property Prediction},
    author={Linjia Kang, Songhua Zhou, Shuyan Fang, Shichao Liu},
    journal={arXiv preprint arXiv:2405.18724},
    year={2024},
    archivePrefix={arXiv},
    eprint={2405.18724},
    primaryClass={q-bio.QM cs.AI cs.LG}
}