Abstract
Machine learning-based design has gained traction in the sciences, most notably in the design of small molecules, materials, and proteins, with societal applications ranging from drug development and plastic degradation to carbon sequestration. When designing objects to achieve novel property values with machine learning, one faces a fundamental challenge: how to push past the frontier of current knowledge, distilled from the training data into the model, in a manner that rationally controls the risk of failure. If one trusts learned models too much in extrapolation, one is likely to design rubbish. In contrast, if one does not extrapolate, one cannot find novelty. Herein, we ponder how one might strike a useful balance between these two extremes. We focus in particular on designing proteins with novel property values, although much of our discussion is relevant to machine learning-based design more broadly.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
