PMCID
PMC12550629

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

ACS central science
Authors
Abstract

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 . 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.

Year of Publication
2025
Journal
ACS central science
Volume
11
Issue
10
Pages
1828-1838
Date Published
10/2025
ISSN
2374-7943
DOI
10.1021/acscentsci.5c00949
PubMed ID
41142335
Links