Autonomous chemical research with large language models

Abstract Transformer-based large language models are making significant strides in various fields, such as natural language processing 1–5 , biology 6,7 , chemistry 8–10 and computer programming 11,12 . Coscientist showcases its potential for accelerating research across six diverse tasks, including the successful reaction optimization of palladium-catalysed cross-couplings, while exhibiting advanced capabilities for (semi-)autonomous experimental design and execution.

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• 1 Here, we show the development and capabilities of Coscientist, an artificial intelligence system driven by GPT-4 that autonomously designs, plans and performs complex experiments by incorporating large language models empowered by tools such as internet and documentation search, code execution and experimental automation.
• 2 Coscientist showcases its potential for accelerating research across six diverse tasks, including the successful reaction optimization of palladium-catalysed cross-couplings, while exhibiting advanced capabilities for (semi-)autonomous experimental design and execution.
• 3 Our findings demonstrate the versatility, efficacy and explainability of artificial intelligence systems like Coscientist in advancing research.

This research advances how AI systems learn, reason, and solve problems — with direct implications for automation and scientific discovery.

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