5 papers
A quantum chemistry dataset containing S0-S1 conical-intersection structures of 259k molecules
Jiahui Zhang, Yifei Zhu, Chuqiao Feng +3
Conical intersections are key to photoinduced reactions, but comprehensive datasets of their structures remain rare. To address this gap, we built the QCDGE-CI dataset, which conta…
Bridging Visual Intuition and Chemical Expertise: An Autonomous Analysis Framework for Nonadiabatic Dynamics Simulations via Mentor-Engineer-Student Collaboration
Yifei Zhu, Jiahui Zhang, Binni Huang +1
Analyzing nonadiabatic molecular dynamics trajectories traditionally heavily relies on expert intuition and visual pattern recognition, a process that is difficult to formalize. We…
An Automated Framework for Analyzing Structural Evolution in On-the-fly Non-adiabatic Molecular Dynamics Using Autoencoder and Multiple Molecular Descriptors
Hangxu Liu, Yifei Zhu, Zhenggang Lan
A major challenge in nonadiabatic molecular dynamics is to automatically and objectively identify the key reaction coordinates that drive molecules toward distinct excited-state de…
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…
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…