3 papers
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
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…
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…