87‐4: Leveraging Large Language Models for Molecular Generation in OLED Materials Discovery

Molecular generation is a crucial step in the discovery of OLED materials. Generative AI, particularly LLMs has shown remarkable capabilities in text‐based generative applications. We fine‐tuned an LLM to perform two molecular generation tasks. The generated molecules were verified to have the desired properties and closely align with chemical principles. This work demonstrates an effective language modeling for molecular generation in OLED materials discovery.