maccallumlab / BoltzmannGeneratorLinks
An implementation of Boltzmann generators using pytorch.
☆11Updated 6 years ago
Alternatives and similar repositories for BoltzmannGenerator
Users that are interested in BoltzmannGenerator are comparing it to the libraries listed below
Sorting:
- ☆91Updated 4 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 8 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 10 months ago
- Get access to our MD data files.☆29Updated 2 years ago
- Integrating Molecular Simulation and Experimental Data☆25Updated 4 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- ☆14Updated 5 years ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- learning coarse-grained force fields☆65Updated 4 years ago
- ☆25Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Δ-QML for medicinal chemistry☆105Updated 7 months ago
- MD trajectory server☆35Updated 2 years ago
- ☆79Updated 2 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Updated last month
- Fast, accurate, and deterministic protein side-chain packing☆36Updated 9 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- protein conformational spaces meet machine learning☆50Updated last week
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆19Updated 6 years ago
- Repository of Quantum Datasets Publicly Available☆54Updated 6 months ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆48Updated 4 years ago
- A Fast Chemical Graph Generator☆90Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- How to analyze molecular dynamics data with PyEMMA☆81Updated 6 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- OpenMM plugin to interface with XTB☆19Updated last month
- Simple, lightweight package for genetic algorithms on molecules☆60Updated last year
- An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM☆38Updated 6 months ago