Application of active inference to reinforcement learning.
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Sep 11, 2023 - Python
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free-energy
Here are 48 public repositories matching this topic...
Modular program for FEP/US calculations
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Nov 14, 2017 - Fortran
C++ implementation of metadynamics simulation on a potential energy surface
simulation physics computational-chemistry computational-physics physics-simulation computational-science free-energy enhanced-sampling metadynamics free-energy-calculations free-energy-surface
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Jan 13, 2019 - C++
Grand potential (Free energy) in finite temperature many-body perturbation theory
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Feb 14, 2020 - C++
Extended Phase-Space Simulations with OpenMM
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Apr 24, 2024 - Python
Free energy from molecular dynamics simulations
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Nov 30, 2018 - Python
symbolic collective variable definitions and automation of metadynamics
molecular-dynamics molecular-dynamics-simulation ab-initio free-energy metadynamics ab-initio-simulations metadynamics-simulations
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Nov 2, 2020 - Python
Associated repository for the "Perpetual Motion Machines: The Quest for Limitless Energy" 15 minute discourse podcast on YouTube!
podcast conversation free-energy perpetual-motion-machines limitless-energy infinite-energy energy-from-nothing
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Jan 6, 2025
Free energy from expanded ensemble simulations
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Nov 28, 2018 - Python
WHAM python code to get free-energy profile from US window simulations in 1D
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Oct 25, 2024 - Python
Hoomd plugin to apply a harmonic pinning potential on both translational and rotational motions.
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Aug 19, 2018 - C++
Official implementation of article "Including explicitly treated interfacial water molecules improved the free energy calculation for the binding of SARS-CoV-2 spike RBD and antibodies".
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Apr 21, 2023 - Shell
Fast estimation of ion-pairing for screening electrolytes
free-energy gromacs pmf plumed metadynamics cations free-energy-calculations potential-of-mean-force opes
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Aug 23, 2022 - Shell
Implementation of approximate free-energy minimization in PyTorch
deep-learning transformers pytorch artificial-intelligence neural-networks boltzmann-machines free-energy attention-mechanism statistical-physics ising-spin-models partition-functions steepest-descent saddle-point hopfield-networks spin-models
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Oct 16, 2021 - Python
Permutationally invariant networks for enhanced sampling (PINES)
molecular-simulation free-energy enhanced-sampling plumed collective-variables permutational-invariance
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Aug 25, 2023 - C++
NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms
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Sep 14, 2018 - Jupyter Notebook
Programs for Information Topology Data Analysis
data-structure entropy information-theory statistical-learning statistical-mechanics data-analysis pattern-recognition complex-networks complex-systems free-energy mutual-information synergynetwork information-topology information-landscapes
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Oct 11, 2020 - Python
Software implementation for paper Heuristic Analysis of Manifolds from Simulated Cryo-EM Ensemble Data
machine-learning cryo-em free-energy embedding manifold-learning spectral-methods synthetic-data biomolecule quantitative-biology
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Sep 16, 2022 - Python
Path of least action analysis on energy landscapes
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Aug 3, 2023 - Python
A friendly Python library for multistate analysis with MICS and MBAR
statistics monte-carlo molecular-dynamics free-energy mixture-model multistate-bennett-acceptance-ratio
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Feb 3, 2019 - Python
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