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Abstract The inconsistency of polymer indexing caused by the lack of uniformity in expression of polymer names is a major challenge for widespread use of polymer related data resources and limits broad application of materials informatics for innovation in broad classes of polymer science and polymeric based materials. The current solution of using a variety of different chemical identifiers has proven insufficient to address the challenge and is not intuitive for researchers. This work proposes a multi-algorithm-based mapping methodology entitled ChemProps that is optimized to solve the polymer indexing issue with easy-to-update design both in depth and in width. RESTful API is enabled for lightweight data exchange and easy integration across data systems. A weight factor is assigned to each algorithm to generate scores for candidate chemical names and optimized to maximize the minimum value of the score difference between the ground truth chemical name and the other candidate chemical names. Ten-fold validation is utilized on the 160 training data points to prevent overfitting issues. The obtained set of weight factors achieves a 100% test accuracy on the 54 test data points. The weight factors will evolve as ChemProps grows. With ChemProps, other polymer databases can remove duplicate entries and enable a more accurate “search by SMILES” function by using ChemProps as a common name-to-SMILES translator through API calls. ChemProps is also an excellent tool for auto-populating polymer properties thanks to its easy-to-update design. 

Data-driven methods have attracted increasingly more attention in materials research since the advent of the material genome initiative. The combination of materials science with computer science, statistics, and data-driven methods aims to expediate materials research and applications and can utilize both new and archived research data. In this paper, we present a data driven and deep learning approach that builds a portion of the structure–property relationship for polymer nanocomposites. Analysis of archived experimental data motivates development of a computational model which allows demonstration of the approach and gives flexibility to sufficiently explore a wide range of structures. Taking advantage of microstructure reconstruction methods and finite element simulations, we first explore qualitative relationships between microstructure descriptors and mechanical properties, resulting in new findings regarding the interplay of interphase, volume fraction and dispersion. Then we present a novel deep learning approach that combines convolutional neural networks with multi-task learning for building quantitative correlations between microstructures and property values. The performance of the model is compared with other state-of-the-art strategies including two-point statistics and structure descriptor-based approaches. Lastly, the interpretation of the deep learning model is investigated to show that the model is able to capture physical understandings while learning.