Artificial intelligence-driven autonomous laboratory for accelerating chemical discovery

Chemical Synthesis

Autonomous laboratories, also known as self-driving labs, have emerged as a powerful strategy to accelerate chemical discovery[1-3]. By highly integrating different key parts including artificial intelligence (AI), robotic experimentation systems and automation technologies into a continuous closed-loop cycle, autonomous laboratories can efficiently conduct scientific experiments with minimal human intervention[4-6]. In particular, AI plays a central role in key stages such as experimental planning, synthesis recipe design and optimization, as well as data analysis and interpretation in characterization techniques. In an ideal case, given a target molecule or material, the AI model trained on literature data and prior knowledge generates initial synthesis schemes, including precursors, intermediates for each step, and reaction conditions. Robotic systems then automatically carry out every step of the synthesis recipe, from reagent dispensing and reaction control to sample collection and product analysis. The characterization data of the product is analyzed by software algorithms or machine learning (ML) models for substance identification and yield estimation, based on which improved synthetic routes are proposed with the assistance of AI techniques such as active learning and Bayesian optimization. This closed-loop approach minimizes downtime between manual operations, eliminates subjective decision points, and enables rapid exploration of novel materials and optimization strategies. By tightly integrating these stages (i.e., protocol design, hands-off execution, and data-driven learning), autonomous labs aim to turn processes that once took months of trial and error into routine high-throughput workflows.  

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Artificial intelligence-driven autonomous laboratory for accelerating chemical discovery

Junwu Chen 1, Qiucheng Xu 2

1) Laboratory of Artificial Chemical Intelligence (LIAC), Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne CH-1015, Switzerland.
2) Laboratory of Inorganic Synthesis and Catalysis, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne CH-1015, Switzerland.

Chemical Synthesis
https://www.oaepublish.com/articles/cs.2025.66

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