Materials

Training-free hyperparameter optimization of neural networks for electronic structures in matter
Lenz Fiedler, Nils Hoffmann, Parvez Mohammed, Gabriel A. Popoola, Tamar Yovell, Vladyslav Oles, J. Austin Ellis, Sivasankaran Rajamanickam, Attila Cangi
Concentric Spherical Neural Network for 3D Representation Learning
James Fox, Bo Zhao, Beatriz Gonzalez del Rio, Sivasankaran Rajamanickam, Rampi Ramprasad, Le Song
Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks
J Austin Ellis, Lenz Fiedler, Gabriel A Popoola, Normand A Modine, J Adam Stephens, Aidan P Thompson, Attila Cangi, Sivasankaran Rajamanickam
Concentric Spherical GNN for 3D Representation Learning
James Fox, Bo Zhao, Sivasankaran Rajamanickam, Rampi Ramprasad, Le Song