Machine Learning at the Interface of Polymer Science and Biology: How Far Can We Go?

This Perspective outlines recent progress and future directions for using machine learning (ML), a data-driven method, to address critical questions in the design, synthesis, processing, and characterization of . The achievement of these tasks requires the navigation of vast and complex chemical and biological spaces, difficult to accomplish with reasonable speed. Using modern algorithms and supercomputers, quantum physics methods are able to examine systems containing a few hundred interacting species and determine the probability of finding them in a particular region of phase space, thereby anticipating their properties. Likewise, modern approaches in chemistry and biomolecular simulation, supported by high performance computing, have culminated in producing data sets of escalating size and intrinsically high complexity. Hence, using ML to extract relevant information from these fields is of paramount importance to advance our understanding of chemical and biomolecular systems. At the heart of ML approaches lie statistical algorithms, which by evaluating a portion of a given data set, identify, , and manipulate the underlying rules that govern the whole data set. The assembly of a quality model to represent the data followed by the predictions and elimination of error sources are the key steps in ML. In addition to a growing infrastructure of ML tools to address complex problems, an increasing number of aspects related to our understanding of the fundamental properties of biomacromolecules are exposed to ML. These fields, including those residing at the interface of polymer science and biology (i.e., structure determination, de novo design, folding, and dynamics), strive to adopt and take advantage of the transformative power offered by approaches in the ML domain, which clearly has the potential of accelerating research in the field of biomacromolecules.