3 papers
cs.IR2025
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…
cond-mat.mtrl-sci2025
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…
physics.chem-ph2025
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…