Large language models (LLMs) are able to do accurate classification with zero or only a few examples (in-context learning). We show a prompting system that enables regression with uncertainty for in-context learning with frozen LLM (GPT-3, GPT-3.5, and GPT-4) models, allowing predictions without features or architecture tuning. By incorporating uncertainty, our approach enables Bayesian optimization for catalyst or molecule optimization using natural language, eliminating the need for training or simulation. Here, we performed the optimization using the synthesis procedure of catalysts to predict properties. Working with natural language mitigates difficulty synthesizability since the literal synthesis procedure is the model's input. We showed that in-context learning could improve past a model context window (maximum number of tokens the model can process at once) as data is gathered via example selection, allowing the model to scale better. Although our method does not outperform all baselines, it requires zero training, feature selection, and minimal computing while maintaining satisfactory performance. We also find Gaussian Process Regression on text embeddings is strong at Bayesian optimization. The code is available in our GitHub repository: https://github.com/ur-whitelab/BO-LIFT

为了实现无特征或结构调整的上下文学习回归，我们展示了一个提示系统，结合了不确定性，使得大语言模型能够以自然语言处理的方法进行催化剂或分子优化的贝叶斯优化，从而消除了训练或模拟的需要。

上下文学习的贝叶斯催化剂优化