16 citations · 59 across the 13 of their papers we have counts for
5 papers · 1 filter
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…
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…
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules
Haiyang Yu, Meng Liu, Youzhi Luo +4
Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as d…
Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian
Haiyang Yu, Zhao Xu, Xiaofeng Qian +2
We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflict…
A Latent Diffusion Model for Protein Structure Generation
Cong Fu, Keqiang Yan, Limei Wang +7
Proteins are complex biomolecules that perform a variety of crucial functions within living organisms. Designing and generating novel proteins can pave the way for many future synt…