MoleculeNet: a benchmark for molecular machine learning

por Wu, Zhenqin, Ramsundar, Bharath, Feinberg, Evan N., Gomes, Joseph, Geniesse, Caleb, Pappu, Aneesh S., Leswing, Karl, Pande, Vijay
Publicado 2017

Development of scalable and generalizable machine learned force field for polymers

por Mohanty, Shaswat, Stevenson, James, Browning, Andrea R., Jacobson, Leif, Leswing, Karl, Halls, Mathew D., Afzal, Mohammad Atif Faiz
Publicado 2023

Design of Organic Electronic Materials With a Goal-Directed Generative Model Powered by Deep Neural Networks and High-Throughput Molecular Simulations

por Kwak, H. Shaun, An, Yuling, Giesen, David J., Hughes, Thomas F., Brown, Christopher T., Leswing, Karl, Abroshan, Hadi, Halls, Mathew D.
Publicado 2022