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This work proposes an inverse molecular design framework based on causal language models, and 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.
A 170M-parameter M2S model trained on about 262B OpenWebText token slots outperforms the evaluated pure-uniform SEDD, GIDD, and Neural CTMC checkpoints at every tested sampling budget, reaching generative PPL $143.3$ at 128 steps versus $183.6$ for the strongest pure-uniform baseline.
This work proposes a simple continual pre-training approach for directly adapting pretrained GPT2 checkpoints to uniform-noise diffusion, and establishes connections among SEDD, MDLM/GIDD, M2S, and Neural CTMC by expressing their conditional losses as a single generalized Kullback--Leibler objective over model reverse...
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