59 citations · 262 across the 14 of their papers we have counts for
3 papers · 1 filter
A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction
Keqiang Yan, Alexandra Saxton, Xiaofeng Qian +2
We consider the prediction of general tensor properties of crystalline materials, including dielectric, piezoelectric, and elastic tensors. A key challenge here is how to make the…
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
Examining graph neural networks for crystal structures: limitations and opportunities for capturing periodicity
Sheng Gong, Tian Xie, Yang Shao-Horn +2
Historically, materials informatics has relied on human-designed descriptors of materials structures. In recent years, graph neural networks (GNNs) have been proposed for learning…