42 citations · 57 across the 7 of their papers we have counts for
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physics.chem-ph2024★ 9 cited
Extending the atomic decomposition and many-body representation, a chemistry-motivated monomer-centered approach for machine learning potentials
Qi Yu, Ruitao Ma, Chen Qu +6
Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN)…
physics.chem-ph2024
Quantum mechanical deconstruction of vibrational energy transfer rate and pathways modified by collective vibrational strong coupling
Qi Yu, Dong H. Zhang, Joel M. Bowman
Recent experiments have demonstrated that vibrational strong coupling (VSC) between molecular vibrations and the optical cavity field can modify vibrational energy transfer (VET) p…
cs.LG2024
A high-accuracy multi-model mixing retrosynthetic method
Shang Xiang, Lin Yao, Zhen Wang +4
The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, ch…