Velasco, P. Q., Hippalgaonkar, K., & Ramalingam, B. (2025). Emerging trends in the optimization of organic synthesis through high-throughput tools and machine learning. Beilstein Journal of Organic Chemistry, 21, 10–38. Portico. https://doi.org/10.3762/bjoc.21.3
Abstract:
The discovery of the optimal conditions for chemical reactions is a labor-intensive, time-consuming task that requires exploring a high-dimensional parametric space. Historically, the optimization of chemical reactions has been performed by manual experimentation guided by human intuition and through the design of experiments where reaction variables are modified one at a time to find the optimal conditions for a specific reaction outcome. Recently, a paradigm change in chemical reaction optimization has been enabled by advances in lab automation and the introduction of machine learning algorithms. Therein, multiple reaction variables can be synchronously optimized to obtain the optimal reaction conditions, requiring a shorter experimentation time and minimal human intervention. Herein, we review the currently used state-of-the-art high-throughput automated chemical reaction platforms and machine learning algorithms that drive the optimization of chemical reactions, highlighting the limitations and future opportunities of this new field of research.
License type:
Attribution 4.0 International (CC BY 4.0)
Funding Info:
This research / project is supported by the Agency for Science, Technology and Research - Advanced Manufacturing and Engineering (AME) Programmatic Fund: Materials Generative Design and Testing Framework (MAT-GDT)
Grant Reference no. : M24N4b0034
This research / project is supported by the National Research Foundation, Singapore - Competitive Research Programme (CRP)
Grant Reference no. : NRF-CRP25-2020-0002
This research / project is supported by the Horizontal Technology Coordinating Office of A*STAR - Seed Funding
Grant Reference no. : C231218004