3 papers
physics.chem-ph2026
3D Molecular Representation Learning for Organic Mixtures: Viscosity and Density Prediction
Haicheng Qu, Yanyi Su, Ning Wang +4
The viscosity and density of organic mixtures are essential properties for designing lubricants, solvents, and heat transfer fluids. In engineering practice, formulating a function…
cond-mat.mtrl-sci2026
NMRPeak: a ready-to-use intelligent system for molecular structure elucidation enabled by synergistic cross-modal learning
Fanjie Xu, Jinyuan Hu, Jingxiang Zou +8
One-dimensional nuclear magnetic resonance (NMR) spectroscopy is essential for molecular structure elucidation in organic synthesis, drug discovery, natural product characterizatio…
cond-mat.mtrl-sci2025
Auto-resolving the atomic structure at van der Waals interfaces using a generative model
Wenqiang Huang, Yuchen Jin, Zhemin Li +12
The high-resolution visualization of atomic structures is significant for understanding the relationship between the microscopic configurations and macroscopic properties of materi…