8 citations · 9 across the 4 of their papers we have counts for
5 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…
Reconstructing Pristine Molecular Orbitals from Scanning Tunneling Microscopy Images via Artificial Intelligence Approaches
Yu Zhu, Renjie Xue, Hao Ren +7
Molecular orbital (MO) is one of the most fundamental concepts for molecules, relating to all branches of chemistry, while scanning tunneling microscopy (STM) has been widely recog…
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…