A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
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Updated
Jul 19, 2024 - Python
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
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The Open Free Energy toolkit
A Python library and command line interface for automated free energy calculations
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the simple alchemistry test set
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[NeurIPS 2021] Contrastive learning formulation of the active inference framework, for matching visual goal states.
Absolute solvation free energy calculations with OpenFF and OpenMM
Application of active inference to reinforcement learning.
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An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Software implementation for paper Heuristic Analysis of Manifolds from Simulated Cryo-EM Ensemble Data
ManifoldEM Python suite
Implementation of approximate free-energy minimization in PyTorch
Open source toolkit for predicting bacterial porin permeation
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
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