249 citations · 260 across the 10 of their papers we have counts for
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Flexible Uncertainty Calibration for Machine-Learned Interatomic Potentials
Cheuk Hin Ho, Christoph Ortner, Yangshuai Wang
Reliable uncertainty quantification (UQ) is essential for developing machine-learned interatomic potentials (MLIPs) in predictive atomistic simulations. Conformal prediction (CP) i…
An Atomic Cluster Expansion Potential for Twisted Multilayer Graphene
Yangshuai Wang, Drake Clark, Sambit Das +5
Twisted multilayer graphene, characterized by its moiré patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machin…
Many-Body Coarse-Grained Molecular Dynamics with the Atomic Cluster Expansion
Yangshuai Wang, Gabor Csanyi, Christoph Ortner
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dy…