Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
☆45May 3, 2020Updated 5 years ago
Alternatives and similar repositories for RAVE
Users that are interested in RAVE are comparing it to the libraries listed below
Sorting:
- Automatic Mutual Information Noise Omission☆16Oct 8, 2024Updated last year
- Spectral Gap Optimization of Parameters☆18Mar 28, 2020Updated 5 years ago
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆17Jul 17, 2025Updated 7 months ago
- Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network☆44Jun 23, 2022Updated 3 years ago
- ☆30May 31, 2023Updated 2 years ago
- ☆70Feb 13, 2026Updated 2 weeks ago
- Main repository for METAGUI3☆20Jun 19, 2021Updated 4 years ago
- ☆11Oct 25, 2023Updated 2 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated last year
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago
- Statistical models for biomolecular dynamics☆42May 8, 2025Updated 9 months ago
- ☆18Oct 30, 2023Updated 2 years ago
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 8 months ago
- ☆47Apr 16, 2025Updated 10 months ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 2015Updated 10 years ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 2 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆19Jun 6, 2023Updated 2 years ago
- Home of the public Martini 3 lipid parameters☆19Sep 29, 2025Updated 5 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Jan 27, 2025Updated last year
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Sep 17, 2018Updated 7 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Jun 6, 2024Updated last year
- the simple alchemistry test set☆10Nov 20, 2025Updated 3 months ago
- C++ Accelerated Python Diffusion Maps Library☆23Aug 28, 2018Updated 7 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆32Dec 18, 2025Updated 2 months ago
- ☆25Feb 28, 2023Updated 3 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆11Dec 1, 2025Updated 3 months ago
- ☆17Oct 2, 2024Updated last year
- Implementation of the Slow Feature Analysis algorithm for unsupervised learning☆12Jul 25, 2022Updated 3 years ago
- ☆12Jul 22, 2025Updated 7 months ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- Locally-Scaled Diffusion Maps, DM-d-MD☆12May 12, 2016Updated 9 years ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Nov 2, 2022Updated 3 years ago
- An efficient, multithreaded weighted histogram analysis (WHAM) implementation for the post-processing of umbrella MD simulations.☆28Apr 1, 2024Updated last year
- Denoising diffusion probabilistic models for replica exchange☆25Feb 19, 2022Updated 4 years ago
- Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations☆15Feb 26, 2026Updated last week
- ☆14Feb 28, 2022Updated 4 years ago