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coarsegrained-md-neural-ode
coarsegrained-md-neural-ode PublicThesis repository on neural ordinary differential equations used for coarse-graining molecular dynamics
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alchemical-kernels
alchemical-kernels PublicPytorch implementation of Alchemical Kernels from Phys. Chem. Chem. Phys., 2018,20, 29661-29668
Python 1
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lab-cosmo/chemiscope
lab-cosmo/chemiscope PublicAn interactive structure/property explorer for materials and molecules
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debeshmandal/starpolymers
debeshmandal/starpolymers PublicSimulation tools for LAMMPS system generation and analysis for polyelectrolyte condensation
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md-neural-ode
md-neural-ode PublicFirst two problems of my Master's Thesis on Coarse-Graining of Molecular Dynamics with Neural Ordinary Differential Equations
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