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
- ☆14Updated 5 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆125Updated 4 years ago
- ☆25Updated 2 years ago
- learning coarse-grained force fields☆65Updated 4 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
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated this week
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Updated 2 months ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 11 months ago
- Δ-QML for medicinal chemistry☆105Updated 7 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆94Updated 2 years ago
- Integrating Molecular Simulation and Experimental Data☆25Updated 4 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆48Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- ☆80Updated 2 months ago
- Simple, lightweight package for genetic algorithms on molecules☆61Updated last year
- Get access to our MD data files.☆29Updated 2 years ago
- Adding hydrogens to molecular models☆53Updated last month
- OpenMM plugin to interface with XTB☆19Updated last month
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated last month
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated last month
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆34Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- Fast, accurate, and deterministic protein side-chain packing☆36Updated 10 months ago