| Autor: |
Himanshu; Department of Chemical Engineering and Center for Atomistic Modeling and Materials Design, Indian Institute of Technology Madras, Chennai, TN 600036, India. tpatra@iitm.ac.in., Chakraborty K; Department of Chemical Engineering and Center for Atomistic Modeling and Materials Design, Indian Institute of Technology Madras, Chennai, TN 600036, India. tpatra@iitm.ac.in., Patra TK; Department of Chemical Engineering and Center for Atomistic Modeling and Materials Design, Indian Institute of Technology Madras, Chennai, TN 600036, India. tpatra@iitm.ac.in. |
| Abstrakt: |
Deep learning models are gaining popularity and potency in predicting polymer properties. These models can be built using pre-existing data and are useful for the rapid prediction of polymer properties. However, the performance of a deep learning model is intricately connected to its topology and the volume of training data. There is no facile protocol available to select a deep learning architecture, and there is a lack of a large volume of homogeneous sequence-property data of polymers. These two factors are the primary bottleneck for the efficient development of deep learning models for polymers. Here we assess the severity of these factors and propose strategies to address them. We show that a linear layer-by-layer expansion of a neural network can help in identifying the best neural network topology for a given problem. Moreover, we map the discrete sequence space of a polymer to a continuous one-dimensional latent space using a feature extraction technique to identify minimal data points for training a deep learning model. We implement these approaches for two representative cases of building sequence-property surrogate models, viz. , the single-molecule radius of gyration of a copolymer and copolymer compatibilizer. This work demonstrates efficient methods for building deep learning models with minimal data and hyperparameters for predicting sequence-defined properties of polymers. |
