Packages for general use
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MolANN
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This package implements PyTorch artificial neural network classes for molecular applications.
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It can be used to define neural network functions that are invariant under
rotation and translation, or functions that take molecular features as
inputs.
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Documentation and installation on this page.
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TorchANN-Plumed
- This is a plugin for package PLUMED that implements the TorchFunc function class and the TorchColVar class.
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This package is useful as it allows one to define functions and collective variables in PLUMED that are represented by artificial neural networks.
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Colvars Finder
- This Python package implements algorithms that allow to identify collective variables of dynamical systems using neural networks.
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The collective variables are found by training autoencoders or computing eigenfunctions of the system's generator.
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Documentation and installation on this page.
Packages from past research
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EigenPDE-NN
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Python package for solving eigenvalue PDE problems by training neural networks.
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Constrained-HMC
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Julia package that implements a hybrid Monte Carlo (HMC) sampler on submanifolds.
More on github page.