"Learning atoms for materials discovery"

Quan Zhou: Peizhe Tang, Shenxiu Liu, Jinbo Pan, Qimin Yan, and Shou-Cheng Zhang; Proceedings of the National Academy of Sciences, 06/26/18.

Additional Authors: Peizhe Tang, Shenxiu Liu, Jinbo Pan, Qimin Yan, and Shou-Cheng Zhang


Exciting advances have been made in artificial intelligence (AI) during recent decades. Among them, applications of machine learning (ML) and deep learning techniques brought humancompetitive performances in various tasks of fields, including image recognition, speech recognition, and natural language understanding. Even in Go, the ancient game of profound complexity, the AI player has already beat human world champions convincingly with and without learning from the human. In this work, we show that our unsupervised machines (Atom2Vec) can learn the basic properties of atoms by themselves from the extensive database of known compounds and materials. These learned properties are represented in terms of high-dimensional vectors, and clustering of atoms in vector space classifies them into meaningful groups consistent with human knowledge. We use the atom vectors as basic input units for neural networks and other ML models designed and trained to predict materials properties, which demonstrate significant accuracy.