#property prediction

Guoli Xiong, Zhenxing Wu, Jiacai Yi, Li Fu, Zhijiang Yang, Changyu Hsieh, Mingzhu Yin, Xiangxiang Zeng, Chengkun Wu, Aiping Lu, Xiang Chen, Tingjun Hou, Dongsheng Cao

Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that ADMET should be evaluated as early as possible. Here,…

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…