cs.AI updates on arXiv.org 10月31日 12:06
MolBridge:分子-文本学习的新框架
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本文提出了一种名为MolBridge的新框架,用于分子-文本学习,通过子结构感知对齐增强分子描述的准确性。实验表明,MolBridge在多种分子基准测试中优于现有模型。

arXiv:2510.26157v1 Announce Type: cross Abstract: Molecule and text representation learning has gained increasing interest due to its potential for enhancing the understanding of chemical information. However, existing models often struggle to capture subtle differences between molecules and their descriptions, as they lack the ability to learn fine-grained alignments between molecular substructures and chemical phrases. To address this limitation, we introduce MolBridge, a novel molecule-text learning framework based on substructure-aware alignments. Specifically, we augment the original molecule-description pairs with additional alignment signals derived from molecular substructures and chemical phrases. To effectively learn from these enriched alignments, MolBridge employs substructure-aware contrastive learning, coupled with a self-refinement mechanism that filters out noisy alignment signals. Experimental results show that MolBridge effectively captures fine-grained correspondences and outperforms state-of-the-art baselines on a wide range of molecular benchmarks, highlighting the significance of substructure-aware alignment in molecule-text learning.

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分子-文本学习 子结构对齐 MolBridge 对比学习 化学信息
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