2 papers
physics.chem-ph2025
Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation Generation
Yifei Zhu, Jiahui Zhang, Jiawei Peng +3
Obtaining 3D conformations of realistic polyatomic molecules at the quantum chemistry level remains challenging, and although recent machine learning advances offer promise, predic…
physics.chem-ph2024
QCDGE database, Quantum Chemistry Database with Ground- and Excited-state Properties of 450 Kilo Molecules
Yifei Zhu, Mengge Li, Chao Xu +1
Due to rapid advancements in deep learning techniques, the demand for large-volume high-quality databases grows significantly in chemical research. We developed a quantum-chemistry…