Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy. - Junwoong Yoon; Zhonglin Cao; Rajesh K. Raju; Yuyang Wang 005; Robert Burnley; Andrew J. Gellman; Amir Barati Farimani; Zachary W. Ulissi (Mach. Learn. Sci. Technol., 2021)

Cluster-MLP: An Active Learning Genetic Algorithm Framework for Accelerated Discovery of Global Minimum Configurations of Pure and Alloyed Nanoclusters. - Rajesh K. Raju; Saurabh Sivakumar; Xiaoxiao Wang; Zachary W. Ulissi (J. Chem. Inf. Model., 2023)