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math.NA2026
Mathematical analysis and numerical methods for the computation of transport coefficients in molecular dynamics
Noe Blassel, Louis Carillo, Shiva Darshan +7
We review various numerical approaches to compute transport coefficients in molecular dynamics. These approaches can be broadly classified into three groups: (i) nonequilibrium met…
math.NA2024
Neural network approaches for variance reduction in fluctuation formulas
Grigorios Pavliotis, Renato Spacek, Gabriel Stoltz +1
We propose a method utilizing physics-informed neural networks (PINNs) to solve Poisson equations that serve as control variates in the computation of transport coefficients via fl…