A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clusters

Journal Article
The Journal of Chemical Physics, vol. 153, iss. 2, pp. 024302, 2020
Authors
Jenna A. Bilbrey, Joseph P. Heindel, Malachi Schram, Pradipta Bandyopadhyay, Sotiris S. Xantheas, Sutanay Choudhury
English