Decoding Interaction Patterns from the Chemical Sequence of Polymers Using Neural Networks

Abstract

The relation between chemical sequences and the properties of polymers is considered using artificial neural networks with a low-dimensional bottleneck layer of neurons. These encoder–decoder architectures may compress the input information into a meaningful set of physical variables that describe the correlation between distinct types of data. In this work, neural networks were trained to translate a sequence of hydrophilic and hydrophobic segments into the effective free energy landscape of a copolymer interacting with a lipid membrane. The training data were obtained by the sampling of coarse-grained polymer conformations in a given membrane density field. Neural networks that were split into separate channels have learned to decompose the free energy into independent components that are explainable by known concepts from polymer physics. The semantic information in the hidden layers was employed to predict polymer translocation events through a membrane for a more detailed dynamic model via a transfer learning procedure. The search for minimal translocation times in the compressed chemical space underlined that nontrivial sequence motifs may lead to optimal properties.