Denoising diffusion probabilistic models for replica exchange
☆25Feb 19, 2022Updated 4 years ago
Alternatives and similar repositories for DDPM_REMD
Users that are interested in DDPM_REMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19May 7, 2025Updated 10 months ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Mar 13, 2026Updated 2 weeks ago
- Python Tools for NAMD☆24May 7, 2025Updated 10 months ago
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 5 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Mar 18, 2026Updated last week
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Mar 16, 2026Updated last week
- Correlation-based feature selection of Molecular Dynamics simulations☆29Nov 25, 2025Updated 4 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Jan 27, 2025Updated last year
- Resources for Generalisable Protein Complex Prediction☆19Oct 16, 2024Updated last year
- Spectral Gap Optimization of Parameters☆18Mar 28, 2020Updated 5 years ago
- Temperature generator for Replica Exchange MD simulations☆29Dec 14, 2022Updated 3 years ago
- DyNoPy☆11Sep 5, 2024Updated last year
- Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible☆36Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆20Sep 12, 2023Updated 2 years ago
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Feb 27, 2026Updated last month
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- A simplified drug discovery pipeline -- generating SMILE molecular with AlphaSMILES, predicting protein structure with AlphaFold, and che…☆18Aug 13, 2021Updated 4 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Dec 19, 2023Updated 2 years ago
- ☆21Aug 16, 2019Updated 6 years ago
- Protein 3D Structure Prediction with DeepFold☆19Aug 26, 2024Updated last year
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆27Mar 20, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Jun 6, 2024Updated last year
- A flow matching model for generating conformational ensembles of protein backbones.☆39Jan 7, 2026Updated 2 months ago
- Multi-Level DBSCAN: A Hierarchical Density-Based Clustering Method for Analyzing Molecular Dynamics Trajectories☆13Dec 6, 2020Updated 5 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Apr 3, 2025Updated 11 months ago
- A simple but powerful VSCode extension for visualizing protein structures using the Molstar framework.☆35Oct 17, 2025Updated 5 months ago
- ☆13Jun 11, 2024Updated last year
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Implementation of the DDPM + IPA (invariant point attention) for protein generation, as outlined in the paper "Protein Structure and Sequ…☆89Jul 25, 2022Updated 3 years ago
- Differentiable Pairing using Alignment-based Language Models☆24Jan 5, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆45May 3, 2020Updated 5 years ago
- ☆73Mar 7, 2024Updated 2 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆21Mar 21, 2025Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Apr 16, 2021Updated 4 years ago
- ☆18Oct 30, 2023Updated 2 years ago