P‐104: Graph‐Based AI Workflow for OLED Materials Discovery

Artificial Intelligence (AI) is becoming an emerging technique in scientific research including novel materials discovery. In this work, we present a novel graph‐based AI workflow for discovering Organic Light‐Emitting Diode (OLED) materials. This workflow contains two graph‐based AI models: a molecular structure generative model and a molecular property predictive model. The target materials here are Red‐Prime (RP) materials, which are widely used to pair with the red light emitters in OLED devices. Based on the desired properties required by our OLED devices, we apply the AI‐based workflow to perform high‐ throughput screening for RP materials. Several novel and potential RP molecules are discovered preliminarily.