홈 › Papers

De novo molecular generation with optical property preconditioning at the token level

Designing OLED molecules with targeted optical properties remains challenging due to the scarcity of high-quality data and the limited reliability of conditional control in generative models across chemical motifs. Here, we benchmark a token-conditioned autoregressive language model for OLED molecular generation in a realistic low-data regime. A GPT2 model is pretrained on large chemical corpora, augmented with discrete property tokens, and fine-tuned using multi-task optimisation. Conditioning targets vertical absorption energy and oscillator strength, with the HOMO-LUMO gap included as an auxiliary electronic descriptor. Generated molecules are evaluated at the TDDFT level to assess distributional fidelity and controllability. The generated library reproduces the dominant optical-property support of the training distribution while shifting towards lower molecular weight and fewer heavy atoms. Token-level control is consistently directional across conditioning bins, but is not fully orthogonal and exhibits local calibration irregularities. A chemotype-resolved analysis further shows that controllability depends strongly on local electronic environments: moderately conjugated aromatic-carbon motifs are associated with improved joint target satisfaction, whereas electron-withdrawing motifs, particularly aryl nitriles, show systematic red-shifting and reduced controllability. These results establish a quantitative benchmark for conditional OLED molecular generation and show that model reliability must be assessed in chemically meaningful subspaces rather than from aggregate property distributions alone.

Code (0)

등록된 구현이 없습니다.

Similar Papers 제목 키워드 기반