tiwarylab / DynamicsAE
A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.
☆17Updated last year
Alternatives and similar repositories for DynamicsAE:
Users that are interested in DynamicsAE are comparing it to the libraries listed below
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆15Updated 8 months ago
- Molecular mechanics systems and simulation data☆15Updated 9 months ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 3 months ago
- Run OpenMM with forces provided by any Python program☆32Updated 3 months ago
- Get access to our MD data files.☆28Updated last year
- ☆25Updated 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…☆52Updated 10 months ago
- ☆15Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆27Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 3 months ago
- Package for consistent reporting of relative free energy results☆38Updated 2 months ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆9Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆41Updated 2 weeks ago
- OpenMM plugin to interface with XTB☆15Updated last month
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Updated 3 years ago
- MDAnalysis tool to calculate membrane curvature.☆31Updated 7 months ago
- Python program for modelling and simulating polymers.☆32Updated last week
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆19Updated 9 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆38Updated 2 weeks ago
- Flow-matching for coarse graining of miniproteins.☆17Updated 2 years ago