A unified framework for machine learning collective variables for enhanced sampling simulations
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Sep 26, 2025 - Python
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collective-variables
Here are 9 public repositories matching this topic...
Python Suite for Advanced General Ensemble Simulations
python openmm hacktoberfest enhanced-sampling ase gpu-support jax collective-variables hoomd-blue scientific-machine-learning miccom pysages
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Oct 21, 2025 - Python
Unified Free Energy Dynamics (UFED) simulations with OpenMM
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Aug 20, 2025 - Python
Useful Collective Variables for OpenMM
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May 9, 2024 - Python
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Jun 18, 2020 - Python
Mirror repository of "Deep learning for collective variables" https://gitlab.uzh.ch/lubergroup/deepcv
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Aug 11, 2025 - Python
A package to find collective variables of dynamical systems by training neural networks
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Aug 22, 2023 - Python
Predictive collective variable discovery with deep Bayesian models for atomistic systems.
molecular-dynamics generative-model coarse-grained-molecular-dynamics uncertainty-quantification variational-autoencoder collective-variables
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Oct 23, 2020 - Python
Deep Cartograph - A library to analyze biomolecular conformational ensembles and enhance sampling of MD simulations using data-driven collective variables. Free for academic use :)
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Sep 15, 2025 - Python
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