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research article

Of Revolutions and Roadblocks: The Emerging Role of Machine Learning in Biocatalysis

Vornholt, Tobias
•
Stockinger, Peter
•
Mutný, Mojmír
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September 15, 2025
ACS Central Science

Machine learning (ML) is rapidly turning into a key technology for biocatalysis. By learning patterns in amino acid sequences, protein structures, and functional data, ML models can help navigate complex fitness landscapes, uncover new enzymes in databases, and even design biocatalysts de novo. Along with advances in DNA synthesis and sequencing, laboratory automation, and high-throughput screening, ML is increasing the speed and efficiency of enzyme development. In this Outlook, we highlight recent applications of ML in the fields of enzyme discovery, design, and engineering, with a focus on current challenges and emerging solutions. Furthermore, we discuss barriers that impede a broader and faster adoption of ML-based workflows in the biocatalysis community. We conclude by suggesting best practices for fostering effective collaborations in this interdisciplinary field.

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Type
research article
DOI
10.1021/acscentsci.5c00949
Author(s)
Vornholt, Tobias
Stockinger, Peter
Mutný, Mojmír
Jeschek, Markus  orcid-logo

École Polytechnique Fédérale de Lausanne

Nestl, Bettina
Oberdorfer, Gustav
Osuna, Silvia
Pleiss, Jürgen
Welner, Ditte Hededam
Krause, Andreas
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Date Issued

2025-09-15

Publisher

American Chemical Society (ACS)

Published in
ACS Central Science
Article Number

acscentsci.5c00949

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSAM1  
Available on Infoscience
September 19, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/254176
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