#bert

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

2022-01-01 Xiaochen Zhang, Chengkun Wu, Jiacai Yi, Xiangxiang Zeng, Canqun Yang, Aiping Lyu, Tingjun Hou, Dongsheng Cao Research

Molecular Property Prediction BERT SMILES Enumeration Multitask Learning

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…

View

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

2021-01-01 Xiaochen Zhang, Chengkun Wu, Zhijiang Yang, Zhenhua Wu, Jiacai Yi, Chang-Yu Hsieh, Tingjun Hou, Dongsheng Cao Briefings in Bioinformatics

Molecular Representation Learning BERT Property Prediction

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…

View