most citedNMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers

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cs.LG2026

TagBO: LLM-Driven Task-Aware Graph Bayesian Optimization for Scientific Discovery

Xinzhe Yuan, Zimu Zeng, Zhuo Chen +6

Mixed-variable optimization in scientific discovery often requires exploring large combinatorial spaces under costly experimental evaluations, making sample?efficient Bayesian opti…