1 citations · 1 across the 3 of their papers we have counts for
4 papers
DiSE: A diffusion probabilistic model for automatic structure elucidation of organic compounds
Haochen Chen, Qi Huang, Anan Wu +6
Automatic structure elucidation is essential for self-driving laboratories as it enables the system to achieve truly autonomous. This capability closes the experimental feedback lo…
Probing Phase Diagrams of Ordered Two-Dimensional Ice
Bingzheng Wu, Jianming Wu, Sai Duan +1
Water, a ubiquitous and fundamental substance, plays a critical role across a wide range of disciplines from physics and chemistry to biology and engineering. Despite theoretical p…
Constructing accurate and efficient general-purpose atomistic machine learning model with transferable accuracy for quantum chemistry
Yicheng Chen, Wenjie Yan, Zhanfeng Wang +2
Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials throu…
Canonized then Minimized RMSD for Three-Dimensional Structures
Jie Li, Qian Chen, Jingwei Weng +2
Existing molecular canonization algorithms typically operate on one-dimensional (1D) string representations or two-dimensional (2D) connectivity graphs of a molecule and are not ab…