Ferg-Lab / DiAMoNDBackLinks
DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
☆19Updated 2 months ago
Alternatives and similar repositories for DiAMoNDBack
Users that are interested in DiAMoNDBack are comparing it to the libraries listed below
Sorting:
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 3 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- ☆68Updated last year
- Diffusion model for transition state prediction☆35Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆49Updated last week
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆85Updated 5 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆43Updated 2 months ago
- ☆15Updated 3 years ago
- Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching☆9Updated last month
- ☆44Updated 3 years ago
- Adding hydrogens to molecular models☆45Updated 8 months ago
- ☆37Updated 10 months ago
- ☆22Updated last month
- Bayesian Multistate Bennett Acceptance Ratio Method☆14Updated 2 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆40Updated last week
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆30Updated last month
- Convert coarse-grained protein structure to all-atom model☆40Updated last month
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆54Updated 2 months ago
- ☆13Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years 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
- ☆29Updated last year
- ☆27Updated last year
- The official repository of Uni-pKa☆63Updated 3 months ago
- ☆26Updated 2 years ago