Published on Fri Nov 27 2020

Learning to extrapolate using continued fractions: Predicting the critical temperature of superconductor materials

Pablo Moscato, Mohammad Nazmul Haque, Kevin Huang, Julia Sloan, Jon C. de Oliveira

In Artificial Intelligence we often seek to identify an unknown target function of many variables. We introduce a method for multivariate regression based on iterative fitting of a continued fraction. We tested the performance on the important problem of predicting the critical temperature of superconductors.

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Abstract

In Artificial Intelligence we often seek to identify an unknown target function of many variables $y=f(\mathbf{x})$ giving a limited set of instances $S=\{(\mathbf{x^{(i)}},y^{(i)})\}$ with $\mathbf{x^{(i)}} \in D$ where $D$ is a domain of interest. We refer to $S$ as the training set and the final quest is to identify the mathematical model that approximates this target function for new $\mathbf{x}$; with the set $T=\{ \mathbf{x^{(j)}} \} \subset D$ with $T \neq S$ (i.e. thus testing the model generalisation). However, for some applications, the main interest is approximating well the unknown function on a larger domain $D'$ that contains $D$. In cases involving the design of new structures, for instance, we may be interested in maximizing $f$; thus, the model derived from $S$ alone should also generalize well in $D'$ for samples with values of $y$ larger than the largest observed in $S$. In that sense, the AI system would provide important information that could guide the design process, e.g., using the learned model as a surrogate function to design new lab experiments. We introduce a method for multivariate regression based on iterative fitting of a continued fraction by incorporating additive spline models. We compared it with established methods such as AdaBoost, Kernel Ridge, Linear Regression, Lasso Lars, Linear Support Vector Regression, Multi-Layer Perceptrons, Random Forests, Stochastic Gradient Descent and XGBoost. We tested the performance on the important problem of predicting the critical temperature of superconductors based on physical-chemical characteristics.