Molecule-and-text cross-modal representation learning has emerged as a
promising direction for enhancing the quality of molecular representation,
thereby improving performance in various scientific fields, including drug
discovery and materials science. Existing studies adopt a global alignment
approach to learn the knowledge from different modalities. These global
alignment approaches fail to capture fine-grained information, such as
molecular fragments and their corresponding textual description, which is
crucial for downstream tasks. Furthermore, it is incapable to model such
information using a similar global alignment strategy due to data scarcity of
paired local part annotated data from existing datasets. In this paper, we
propose Atomas, a multi-modal molecular representation learning framework to
jointly learn representations from SMILES string and text. We design a
Hierarchical Adaptive Alignment model to concurrently learn the fine-grained
fragment correspondence between two modalities and align these representations
of fragments in three levels. Additionally, Atomas's end-to-end training
framework incorporates the tasks of understanding and generating molecule,
thereby supporting a wider range of downstream tasks. In the retrieval task,
Atomas exhibits robust generalization ability and outperforms the baseline by
30.8% of recall@1 on average. In the generation task, Atomas achieves
state-of-the-art results in both molecule captioning task and molecule
generation task. Moreover, the visualization of the Hierarchical Adaptive
Alignment model further confirms the chemical significance of our approach. Our
codes can be found at this https URL

提出了一种多模式分子表示学习框架 Atomas，通过学习 SMILES 字符串和文本表示，同时学习两种模态之间细粒度的片段对应关系，并在三个层面上对这些片段进行对齐，实现了对多个下游任务的支持，并在检索任务和生成任务中取得了显著的结果。