Electronic properties of oligothiophenes

Chee-Kong Lee, Chengqiang Lu, Yue Yu, Qiming Sun, Chang-Yu Hsieh, Shengyu Zhang, Qi Liu & Liang Shi
Despite the remarkable progress of machine learning (ML) techniques in chemistry, modeling the optoelectronic properties of long conjugated oligomers and polymers with ML remains challenging due to the difficulty in obtaining sufficient training data. Here we use transfer learning to address the data scarcity issue by pre-training graph neural networks using data from short oligomers. With only a few hundred training data, we are able to achieve an average error of about 0.1 eV for...

Registration Year

  • 2020
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Resource Types

  • Dataset
    1

Affiliations

  • University of California, Merced
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  • Tencent (China)
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  • University of Science and Technology of China
    1