maccallumlab / BoltzmannGeneratorLinks
An implementation of Boltzmann generators using pytorch.
☆11Updated 5 years ago
Alternatives and similar repositories for BoltzmannGenerator
Users that are interested in BoltzmannGenerator are comparing it to the libraries listed below
Sorting:
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 6 months ago
- ☆90Updated 3 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated this week
- Δ-QML for medicinal chemistry☆102Updated 5 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated last week
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated last week
- ☆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
- ☆14Updated 5 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆130Updated last year
- Adding hydrogens to molecular models☆49Updated 3 weeks ago
- Simple, lightweight package for genetic algorithms on molecules☆57Updated 11 months ago
- 3D molecular fingerprints☆133Updated 8 months ago
- psi4+RDKit☆102Updated 5 months ago
- An implementation of Delaney's ESOL method using the RDKit☆60Updated 7 years ago
- ☆44Updated 3 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆124Updated 4 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Community-Maintained Version of mordred☆87Updated this week
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- learning coarse-grained force fields☆64Updated 3 years ago
- Get access to our MD data files.☆29Updated last year
- A Fast Chemical Graph Generator☆86Updated 2 years ago
- Integrating Molecular Simulation and Experimental Data☆24Updated 4 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago