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

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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 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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