Theoretical and Computational Chemistry

Functional Output Regression for Machine Learning in Materials Science


  • Megumi Iwayama The Graduate University for Advanced Studies, SOKENDAI & Daicel Corporation ,
  • Stephen Wu The Institute of Statistical Mathematics ,
  • Chang Liu The Institute of Statistical Mathematics ,
  • Ryo Yoshida The Institute of Statistical Mathematics & National Institute for Materials Science


In recent years, there has been a rapid growth in the use of machine learning in materials science. Conventionally, a trained predictive model describes a scalar output variable, such as thermodynamic, electronic, or mechanical properties, as a function of input descriptors that vectorize the compositional or structural features of any given material, such as molecules, chemical compositions, or crystalline systems. In machine learning of materials data, on the other hand, the output variable is often given as a function. For example, when predicting the optical absorption spectrum of a molecule, the output variable is a spectral function defined in the wavelength domain. Alternatively, in predicting the microstructure of a polymer nanocomposite, the output variable is given as an image from an electron microscope, which can be represented as a two- or three-dimensional function in the image coordinate system. In this study, we considered two unified frameworks to handle such multidimensional or functional output regressions, which are applicable to a wide range of predictive analyses in materials science. The first approach employs generative adversarial networks, which are known to exhibit outstanding performance in various computer vision tasks such as image generation, style transfer, and video generation. We also present another type of statistical modelling inspired by a statistical methodology referred to as functional data analysis. This is an extension of kernel regression to deal with functional outputs, and its simple mathematical structure makes it an effective modelling even for given data in limited supply. We demonstrate the proposed method through several case studies in materials science.


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Supplementary material

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Supplementary Note Functional Output Regression for Machine Learning in Materials Science
Modelling details for cGAN and the functional output kernel regression, procedure of hyperparameter search, supplementary figures showing results of predicting the optical absorption spectra in the UV-Vis region and those in the USGS spectral library, and the microstructure image prediction.