Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis

Publication

Article Title : Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis

Journal : Nature Materials

Authors: Junseok Moon, Wiktor Beker, Marta Siek, Jiheon Kim, Hyeon Seok Lee, Taeghwan Hyeon, and Bartosz A. Grzybowski

DOI : 10.1038/s41563-023-01707-w

Requirements

The package versions utilized in this study are based on the latest updated version until March 11, 2023.

rdkit (rdkit-2022.9.5-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl)

tensorflow

keras

openbabel

pandas

numpy

sklearn

matplotlib

warnings

random

References

The fundamental architecture of the model was constructed using Keras 2.11.0 (https://keras.io/) library with the TensorFlow backend.

The original code can be found at https://keras.io/examples/graph/mpnn-molecular-graphs/.