Recent research in representation learning utilizes large databases of
proteins or molecules to acquire knowledge of drug and protein structures
through unsupervised learning techniques. These pre-trained representations
have proven to significantly enhance the accuracy of subsequent tasks, such as
predicting the affinity between drugs and target proteins. In this study, we
demonstrate that by incorporating knowledge graphs from diverse sources and
modalities into the sequences or SMILES representation, we can further enrich
the representation and achieve state-of-the-art results on established
benchmark datasets. We provide preprocessed and integrated data obtained from 7
public sources, which encompass over 30M triples. Additionally, we make
available the pre-trained models based on this data, along with the reported
outcomes of their performance on three widely-used benchmark datasets for
drug-target binding affinity prediction found in the Therapeutic Data Commons
(TDC) benchmarks. Additionally, we make the source code for training models on
benchmark datasets publicly available. Our objective in releasing these
pre-trained models, accompanied by clean data for model pretraining and
benchmark results, is to encourage research in knowledge-enhanced
representation learning.

本研究将来自不同来源和模态的知识图谱结合到序列或 SMILES 表示中，进一步丰富表示，取得了基准数据集上最新的成果。我们提供基于此数据的预训练模型，并公开了在 TDC 基准测试中性能表现的结果。同时，我们还公开了基准数据集上模型训练的源码，以鼓励知识增强表征学习的研究。