6 citations · 6 across the 6 of their papers we have counts for
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physics.chem-ph2026
Reinforcement learning amortizes transition-state physics into one-step flow models
Yunyang Li, Zechang Sun, Kuang Yu +3
Transition-state searches remain a major bottleneck in reaction discovery, as identifying valid saddle-point structures requires numerous expensive quantum-chemical calculations. G…
physics.chem-ph2025
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems
Yunyang Li, Zaishuo Xia, Lin Huang +8
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltoni…
physics.chem-ph2023★ 6 cited
Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation
Yunyang Li, Yusong Wang, Lin Huang +7
Computational simulation of chemical and biological systems using ab initio molecular dynamics has been a challenge over decades. Researchers have attempted to address the problem…