Automation is one of the cornerstones of contemporary material discovery.
Bayesian optimization (BO) is an essential part of such workflows, enabling
scientists to leverage prior domain knowledge into efficient exploration of a
large molecular space. While such prior knowledge can take many forms, there
has been significant fanfare around the ancillary scientific knowledge
encapsulated in large language models (LLMs). However, existing work thus far
has only explored LLMs for heuristic materials searches. Indeed, recent work
obtains the uncertainty estimate -- an integral part of BO -- from
point-estimated, non-Bayesian LLMs. In this work, we study the question of
whether LLMs are actually useful to accelerate principled Bayesian optimization
in the molecular space. We take a sober, dispassionate stance in answering this
question. This is done by carefully (i) viewing LLMs as fixed feature
extractors for standard but principled BO surrogate models and by (ii)
leveraging parameter-efficient finetuning methods and Bayesian neural networks
to obtain the posterior of the LLM surrogate. Our extensive experiments with
real-world chemistry problems show that LLMs can be useful for BO over
molecules, but only if they have been pretrained or finetuned with
domain-specific data.

大型语言模型在分子空间中进行 Bayesian 优化的实验表明，只有通过预训练或领域特定数据的微调，才能使 LLMs 对于分子的 Bayesian 优化具有实用性。