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Equivariant flow matching
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Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics
Machine-learned coarse-grained (CG) models have the potential for simula...
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Lettuce: PyTorch-based Lattice Boltzmann Framework
The lattice Boltzmann method (LBM) is an efficient simulation technique ...
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Accurate modeling of the solvent environment for biological molecules is...
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TorchMD: A deep learning framework for molecular simulations
Molecular dynamics simulations provide a mechanistic description of mole...
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