NJmat: Data-Driven Machine Learning Interface to Accelerate Material Design

Abstract

Machine learning techniques have significantly transformed the way materials scientists conduct research. However, the widespread deployment of machine learning software in daily experimental and simulation research for materials and chemical design has been limited. This is partly due to the substantial time investment and learning curve associated with mastering the necessary codes and computational environments. In this paper, we introduce a user-friendly, data-driven machine learning interface featuring multiple “button-clicking” functionalities to streamline the design of materials and chemicals. This interface automates the processes of transforming materials and molecules, performing feature selection, constructing machine learning models, making virtual predictions, and visualizing results. Such automation accelerates materials prediction and analysis in the inverse design process, aligning with the time criteria outlined by the Materials Genome Initiative. With simple button clicks, researchers can build machine learning models and predict new materials once they have gathered experimental or simulation data. Beyond the ease of use, NJmat offers three additional features for data-driven materials design: (1) automatic feature generation for both inorganic materials (from chemical formulas) and organic molecules (from SMILES), (2) automatic generation of Shapley plots, and (3) automatic construction of “white-box” genetic models and decision trees to provide scientific insights. We present case studies on surface design for halide perovskite materials encompassing both inorganic and organic species. These case studies illustrate general machine learning models for virtual predictions as well as the automatic featurization and Shapley/genetic model construction capabilities. We anticipate that this software tool will expedite materials and molecular design within the scope of the Materials Genome Initiative, particularly benefiting experimentalists.