OLEDLM: A Unified Language Model for OLED Molecular Design

Abstract

The development of organic light-emitting diode (OLED) materials faces the compounded challenges of an astronomically large chemical space, stringent quantum-chemical constraints, and a scarcity of labeled data. Although the question of OLED generation is important, few models have been trained effectively for this specific domain. We propose an inverse molecular design framework based on causal language models: given target optoelectronic properties (e.g., excitation energy, oscillator strength), our model directly generates OLED SMILES sequences satisfying the specified constraints. We employ a multi-stage strategy: first, we establish a foundational chemical language model using a LLaMA-style transformer architecture. To the best of our knowledge, this represents the first successful adaptation of LLMs specifically for the OLED domain, bridging the gap between generic molecular generation and the stringent structural requirements of optoelectronic materials. Second, we fine-tune property predictors based on a BERT model pre-trained on our large-scale OLED dataset. Then, we perform Reinforcement Learning on our fine-tuned model, leveraging our property predictor, for better SMILES generation. Finally, through DFT verification, we demonstrate that our framework can efficiently navigate the OLED chemical space, generating novel candidates with high structural validity and optimized optoelectronic properties.