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

Name: TagBO: LLM-Driven Task-Aware Graph Bayesian Optimization for Scientific Discovery
Uploaded: 2026-10-19T00:54:22.112630+00:00
Duration: 250 s
Description: TagBO improves sample efficiency in scientific discovery by combining Large Language Model (LLM) relational priors with structural information for mixed-variable Bayesian optimization. It treats LLM reasoning as coarse ordinal guidance and combines it with physicochemical descriptors to build a joint representation space, leading to better search performance across different LLMs.

TagBO improves sample efficiency in scientific discovery by combining Large Language Model (LLM) relational priors with structural information for mixed-variable Bayesian optimization. It treats LLM reasoning as coarse ordinal guidance and combines it with physicochemical descriptors to build a joint representation space, leading to better search performance across different LLMs.

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