Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.
☆60Aug 21, 2024Updated last year
Alternatives and similar repositories for timewarp
Users that are interested in timewarp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A framework for training energy-based diffusion models for sampling and energy estimation.☆97May 10, 2026Updated last week
- Flow-matching for coarse graining of miniproteins.☆20Nov 18, 2022Updated 3 years ago
- [NeurIPS 2024] The implementation for the paper "Geometric Trajectory Diffusion Models".☆37Jul 22, 2025Updated 9 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
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆68May 22, 2024Updated last year
- AI Agents on 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.
- Generative modeling of molecular dynamics trajectories☆216Mar 22, 2026Updated last month
- Boltzmann Generators and Normalizing Flows in PyTorch☆197Jan 30, 2024Updated 2 years ago
- ☆20Apr 9, 2024Updated 2 years ago
- ☆14Feb 11, 2025Updated last year
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆57Mar 26, 2025Updated last year
- FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation☆286Dec 10, 2024Updated last year
- Benchmarking code accompanying the release of `bioemu`☆60Apr 24, 2026Updated 3 weeks ago
- Generate intrinsically disordered peptide conformations via machine learning☆25May 26, 2024Updated last year
- Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching☆12Sep 17, 2025Updated 8 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Implementation of the Euclidean fast attention (EFA) algorithm☆97Jan 7, 2026Updated 4 months ago
- mdml: Deep Learning for Molecular Simulations☆54May 17, 2025Updated last year
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 2 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- STARLING - conSTruction of intrinsicAlly disoRdered proteins ensembles efficientLy vIa multi-dimeNsional Generative models☆64Apr 15, 2026Updated last month
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆14Jul 12, 2024Updated last year
- Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning☆806Updated this week
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆59Dec 16, 2025Updated 5 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆305Apr 13, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Generative diverse protein backbones by protein language model☆35Feb 27, 2026Updated 2 months ago
- Codebase of the paper "Aligning Protein Conformation Ensemble Generation with Physical Feedback" (ICML 2025)☆16Jul 6, 2025Updated 10 months ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆85Apr 21, 2026Updated 3 weeks ago
- An easy (and fast) API for popular 3D molecular datasets!☆48May 3, 2026Updated 2 weeks ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated last year
- ☆35Sep 12, 2022Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆28Apr 18, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementation of methods to sample from Boltzmann distributions☆22Jan 24, 2023Updated 3 years ago
- Equivariant machine learning interatomic potentials in JAX.☆100Apr 25, 2026Updated 3 weeks ago
- Free Parametrization for Small Molecules☆53May 12, 2026Updated last week
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 8 months ago
- ☆27Mar 3, 2024Updated 2 years ago
- Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…☆18Sep 10, 2017Updated 8 years ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 7 months ago