How to Make Large Language Models Generate 100% Valid Molecules?

Wen Tao, Jing Tang 0004, Alvin Chan, Bryan Hooi, Baolong Bi, Nanyun Peng 0001, Yuansheng Liu, Yiwei Wang 0001. How to Make Large Language Models Generate 100% Valid Molecules?. In Christos Christodoulopoulos 0001, Tanmoy Chakraborty 0002, Carolyn Rose, Violet Peng, editors, Proceedings of the 2025 Conference on Empirical Methods in Natural Language Processing, EMNLP 2025, Suzhou, China, November 4-9, 2025. pages 26565-26580, Association for Computational Linguistics, 2025. [doi]

Abstract

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