Generative AI for Enzyme Design and Biocatalysis

TL;DR

This paper reviews how generative AI models are revolutionizing enzyme design, enabling faster development of industrial biocatalysts through models with experimental validation and highlighting their current limitations.

Contribution

It provides a comprehensive classification and overview of generative AI models for enzyme design, emphasizing their maturity and potential for industrial applications.

Findings

Generative AI models are now frequently used for enzyme design.

Some models have experimental validation in real-world settings.

Wider adoption can accelerate biocatalyst development.

Abstract

Sparked by innovations in generative artificial intelligence (AI), the field of protein design has undergone a paradigm shift with an explosion of new models for optimizing existing enzymes or creating them from scratch. After more than one decade of low success rates for computationally designed enzymes, generative AI models are now frequently used for designing proficient enzymes. Here, we provide a comprehensive overview and classification of generative AI models for enzyme design, highlighting models with experimental validation relevant to real-world settings and outlining their respective limitations. We argue that generative AI models now have the maturity to create and optimize enzymes for industrial applications. Wider adoption of generative AI models with experimental feedback loops can speed up the development of biocatalysts and serve as a community assessment to inform the next generation of models.