41 citations · 122 across the 13 of their papers we have counts for
17 papers
Bridging Geometric States via Geometric Diffusion Bridge
Shengjie Luo, Yixian Xu, Di He +3
The accurate prediction of geometric state evolution in complex systems is critical for advancing scientific domains such as quantum chemistry and material modeling. Traditional ex…
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning
Tianlang Chen, Shengjie Luo, Di He +3
Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is govern…
DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies
Shuaiwen Leon Song, Bonnie Kruft, Minjia Zhang +89
In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scient…
Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning
He Zhang, Siyuan Liu, Jiacheng You +6
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for…
Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning
Shuxin Zheng, Jiyan He, Chang Liu +15
Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not fun…
Invertible Rescaling Network and Its Extensions
Mingqing Xiao, Shuxin Zheng, Chang Liu +2
Image rescaling is a commonly used bidirectional operation, which first downscales high-resolution images to fit various display screens or to be storage- and bandwidth-friendly, a…