First demonstrated by C. W. Tang and S. A. Vanslyke in 1987, 1 organic light-emitting diodes (OLEDs) have gradually become a mainstream display technology in consumer electronics due to their superior color properties and the capability of being made flexible. Despite the fact that OLEDs have been commercialized for years, challenges still remain in terms of higher efficiency and wider color gamut, which require the discovery of novel molecules with desired luminescence properties. The conventional way to design new materials rely on expertised intuition and sufficient amount of experimental validations, of which the trialand-error cost is usually burdensome.