Machine learning (ML) is rapidly influencing the development of many research areas, including biocatalysis, the use of enzymes and living systems to mediate chemical reactions, often of pharmaceutical and industrial importance. To find out how can machine learning be applied to biocatalysis research, we talked to three scientists, Professor Rebecca Buller (Zurich University of Applied Sciences), Dr. Stanislav Mazurenko (Masaryk University) and Associate Professor Yang Yang (University of California, Santa Barbara). We discussed the potentials and challenges associated with ML, how collaborations between computational and biocatalysis experts can be promoted, and how will the field develop in the future.