#bert

Pushing the Boundaries of Molecular Property Prediction for Drug Discovery with Multitask Learning BERT Enhanced by SMILES Enumeration

2022-01-01 Research

Xiaochen Zhang, Chengkun Wu, Jiacai Yi, Xiangxiang Zeng, Canqun Yang, Aiping Lyu, Tingjun Hou, Dongsheng Cao

This work explores multitask molecular property prediction with a BERT framework enhanced by SMILES enumeration. The study shows that large-scale pretraining and sequence augmentation can improve robustness and…

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MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction

2021-01-01 Briefings in Bioinformatics

Xiaochen Zhang, Chengkun Wu, Zhijiang Yang, Zhenhua Wu, Jiacai Yi, Chang-Yu Hsieh, Tingjun Hou, Dongsheng Cao

MG-BERT introduces a BERT-style framework for unsupervised atomic representation learning from molecular structures. The learned representations improve downstream molecular property prediction and demonstrate the value…

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