553 citations · 3.2k across the 83 of their papers we have counts for
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Group Equivariant Fourier Neural Operators for Partial Differential Equations
Jacob Helwig, Xuan Zhang, Cong Fu +3
We consider solving partial differential equations (PDEs) with Fourier neural operators (FNOs), which operate in the frequency domain. Since the laws of physics do not depend on th…
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig +60
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating…
Towards Symmetry-Aware Generation of Periodic Materials
Youzhi Luo, Chengkai Liu, Shuiwang Ji
We consider the problem of generating periodic materials with deep models. While symmetry-aware molecule generation has been studied extensively, periodic materials possess differe…
Graph Mixup with Soft Alignments
Hongyi Ling, Zhimeng Jiang, Meng Liu +2
We study graph data augmentation by mixup, which has been used successfully on images. A key operation of mixup is to compute a convex combination of a pair of inputs. This operati…
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…
Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction
Yuchao Lin, Keqiang Yan, Youzhi Luo +3
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such re…