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:
- ☆90Updated 3 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 7 months ago
- ☆25Updated 2 years ago
- ☆14Updated 5 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆79Updated last month
- Get access to our MD data files.☆29Updated last year
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆19Updated 6 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 4 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 3 weeks ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Fast, accurate, and deterministic protein side-chain packing☆37Updated 8 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated last week
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆78Updated 6 years ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 6 months ago
- OpenMM plugin to interface with XTB☆17Updated 8 months ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 4 years ago
- Δ-QML for medicinal chemistry☆103Updated 6 months ago
- ☆44Updated 3 years ago
- Yet another ML method comparison☆16Updated 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
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆92Updated 2 years ago
- Adding hydrogens to molecular models☆50Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆31Updated 2 weeks ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 9 months ago
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆32Updated 5 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆28Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Integrating Molecular Simulation and Experimental Data☆25Updated 4 years ago