ChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System

The efficiency of Bayesian optimization (BO) in chemistry is often hindered by sparse experimental data and complex reaction mechanisms. To overcome these limitations, we introduce ChemBOMAS, a new framework named LLM-Enhanced Multi-Agent System for accelerating BO in chemistry. ChemBOMAS's optimization process is enhanced by LLMs and synergistically employs two strategies: knowledge-driven coarse-grained optimization and data-driven fine-grained optimization. First, in the knowledge-driven coarse-grained optimization stage, LLMs intelligently decompose the vast search space by reasoning over existing chemical knowledge to identify promising candidate regions. Subsequently, in the data-driven fine-grained optimization stage, LLMs enhance the BO process within these candidate regions by generating pseudo-data points, thereby improving data utilization efficiency and accelerating convergence. Benchmark evaluations** further confirm that ChemBOMAS significantly enhances optimization effectiveness and efficiency compared to various BO algorithms. Importantly, the practical utility of ChemBOMAS was validated through wet-lab experiments conducted under pharmaceutical industry protocols, targeting conditional optimization for a previously unreported and challenging chemical reaction. In the wet experiment, ChemBOMAS achieved an optimal objective value of 96%. This was substantially higher than the 15% achieved by domain experts. This real-world success, together with strong performance on benchmark evaluations, highlights ChemBOMAS as a powerful tool to accelerate chemical discovery.

GPT-Lab: Next Generation Of Optimal Chemistry Discovery By GPT Driven Robotic Lab

The integration of robots in chemical experiments has enhanced experimental efficiency, but lacking the human intelligence to comprehend literature, they seldom provide assistance in experimental design. Therefore, achieving full-process autonomy from experiment design to validation in self-driven laboratories (SDL) remains a challenge. The introduction of Generative Pre-trained Transformers (GPT), particularly GPT-4, into robotic experimentation offers a solution. We introduce GPT-Lab, a paradigm that employs GPT models to give robots human-like intelligence. With our robotic experimentation platform, GPT-Lab mines literature for materials and methods and validates findings through high-throughput synthesis. As a demonstration, GPT-Lab analyzed 500 articles, identified 18 potential reagents, and successfully produced an accurate humidity colorimetric sensor with a root mean square error (RMSE) of 2.68%. This showcases the rapid materials discovery and validation potential of our system.