3 papers
physics.chem-ph2026
A quantum chemistry dataset containing ground-state and conical-intersection structures of 260k molecules
Jiahui Zhang, Yifei Zhu, Chuqiao Feng +3
Conical intersections play central roles in photoinduced reactions. However, comprehensive conical-intersection datasets that could advance our understanding of excited-state react…
physics.chem-ph2026
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…
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…