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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