8 citations · 19 across the 7 of their papers we have counts for
Showing physics.chem-phShow all
3 papers · 1 filter
physics.chem-ph2025
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles
Gregor N. C. Simm, Jean Hélie, Hannes Schulz +13
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale n…
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…
physics.chem-ph2022★ 3 cited
ViSNet: an equivariant geometry-enhanced graph neural network with vector-scalar interactive message passing for molecules
Yusong Wang, Shaoning Li, Xinheng He +6
Geometric deep learning has been revolutionizing the molecular modeling field. Despite the state-of-the-art neural network models are approaching ab initio accuracy for molecular p…