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
Sorting:
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- ☆15Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 2 weeks ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆16Updated 2 weeks ago
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- Run OpenMM with forces provided by any Python program☆34Updated 4 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Get access to our MD data files.☆28Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 11 months ago
- Molecular mechanics systems and simulation data☆16Updated 11 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
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Denoising diffusion probabilistic models for replica exchange☆23Updated 3 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆15Updated this week
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated 2 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆28Updated last year
- ☆25Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- MDAnalysis tool to calculate membrane curvature.☆32Updated 8 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 4 months ago
- ☆10Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- ☆12Updated 3 months ago
- Collection of tools for computational chemists working in computer-aided drug design.☆17Updated 3 weeks ago