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Emerging trends in the optimization of organic synthesis through high-throughput tools and machine learning

Pablo Quijano Velasco, Kedar Hippalgaonkar and Balamurugan Ramalingam

Beilstein J. Org. Chem. 2025, 21, 10–38. https://doi.org/10.3762/bjoc.21.3

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Pablo Quijano Velasco, Kedar Hippalgaonkar and Balamurugan Ramalingam

Beilstein J. Org. Chem. 2025, 21, 10–38. https://doi.org/10.3762/bjoc.21.3

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Velasco, P. Q.; Hippalgaonkar, K.; Ramalingam, B. Beilstein J. Org. Chem. 2025, 21, 10–38. doi:10.3762/bjoc.21.3

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TY  - JOUR
A1  - Velasco, Pablo Quijano
A1  - Hippalgaonkar, Kedar
A1  - Ramalingam, Balamurugan
T1  - Emerging trends in the optimization of organic synthesis through high-throughput tools and machine learning
JF  - Beilstein Journal of Organic Chemistry
PY  - 2025///
VL  - 21
SP  - 10
EP  - 38
SN  - 1860-5397
DO  - 10.3762/bjoc.21.3
PB  - Beilstein-Institut
JA  - Beilstein J. Org. Chem.
UR  - https://doi.org/10.3762/bjoc.21.3
KW  - autonomous reactors
KW  - data processing
KW  - high-throughput experimentation
KW  - machine learning
KW  - reaction optimization
N2  - 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.
ER  -

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