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:
- ☆89Updated 3 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 4 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last month
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆88Updated 6 months ago
- Integrating Molecular Simulation and Experimental Data☆24Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated this week
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated 10 months ago
- Adding hydrogens to molecular models☆47Updated 9 months ago
- learning coarse-grained force fields☆63Updated 3 years ago
- ☆25Updated 2 years ago
- ☆14Updated 5 years ago
- Get access to our MD data files.☆29Updated last year
- 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…☆53Updated last year
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated 2 weeks ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Modeling with limited data☆59Updated last month
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Fast, accurate, and deterministic protein side-chain packing☆33Updated 5 months ago
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆31Updated 2 months ago
- ☆69Updated last month
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 5 months ago
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆21Updated 2 months ago
- How to analyze molecular dynamics data with PyEMMA☆76Updated 6 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆123Updated 4 years ago