#smiles enumeration

Content tagged with "smiles enumeration"

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…

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