Science Advances

Supplementary Materials

This PDF file includes:

  • Section S1. ML methods and machine language expressions of molecule
  • Section S2. Process of experiment and proof of the reliability of the ML model
  • Fig. S1. Introduction to different ML algorithms.
  • Fig. S2. Chemical structures of the 10 new donor materials.
  • Fig. S3. Prediction results versus experimental data for the 10 new donor materials.
  • Table S1. Details of PaDEL descriptors.
  • Table S2. Details of RDKIt descriptors.
  • Table S3. Complete MACCS fingerprint of P3HT and PTB7.
  • Table S4. Photovoltaic parameters of OPV devices fabricated with different donor materials.
  • Table S5. Prediction results from DNN, RF, and SVM using Hybridization and FP2 fingerprints as inputs, as well as DNN and RF using Daylight fingerprints.
  • Table S6. Prediction results from BPNN using Daylight fingerprints when classification threshold is 10%.
  • References (48, 49)

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