Learning Hamiltonian Flow Maps via Mean Flow Consistency for Large-Timestep Molecular Dynamics
☆37Jul 4, 2026Updated 2 weeks ago
Alternatives and similar repositories for hamiltonian-flow-maps
Users that are interested in hamiltonian-flow-maps are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for “Enhancing Diffusion-Based Sampling with Molecular Collective Variables"☆23Dec 17, 2025Updated 7 months ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆66Aug 21, 2024Updated last year
- A universal ML model to predict molecular dynamics trajectories with long time steps☆55Jul 5, 2026Updated 2 weeks ago
- ☆48Jul 1, 2026Updated 2 weeks ago
- A high-performance toolkit for atomistic simulations in JAX.☆222Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆29Feb 16, 2026Updated 5 months ago
- Authors implementation of "Flowception Temporally Expansive Flow Matching for Video Generation".☆21May 9, 2026Updated 2 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 months ago
- ☆16Feb 9, 2026Updated 5 months ago
- Code for "Calibrating Generative Models" by Henry Smith, Nathaniel Diamant, and Brian Trippe☆47Jul 2, 2026Updated 2 weeks ago
- Official implementation for paper: Sampling 3D Molecular Conformers with Diffusion Transformers (NeurIPS 2025)☆19Feb 3, 2026Updated 5 months ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Flow matching for accelerated simulation of atomic transport☆68Oct 17, 2025Updated 9 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆227Apr 17, 2026Updated 3 months ago
- 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.
- CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.☆32Jun 9, 2026Updated last month
- Lightweight diffusion transformer for crystalline materials discovery☆24Updated this week
- ☆13Feb 20, 2024Updated 2 years ago
- A framework for training energy-based diffusion models for sampling and energy estimation.☆105May 10, 2026Updated 2 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆84Sep 23, 2025Updated 9 months ago
- Universal machine-learning models for advanced atomistic simulations☆223Jul 9, 2026Updated last week
- Tensor Atomic Cluster Expansion☆51Updated this week
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆20May 16, 2026Updated 2 months ago
- Codebase of the paper "Aligning Protein Conformation Ensemble Generation with Physical Feedback" (ICML 2025)☆18Jul 6, 2025Updated last year
- 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 for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- Code for the paper Progressive Inference-Time Annealing of Diffusion Models for Sampling from Boltzmann Densities.☆37Jul 23, 2025Updated 11 months ago
- Official implementation of Categorical Flow Maps on text.☆67Feb 16, 2026Updated 5 months ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆69May 22, 2024Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆73Jun 30, 2026Updated 2 weeks ago
- A repo for transferable sampling of molecular systems☆49Apr 27, 2026Updated 2 months ago
- Official Implementation of "Meta Flow Maps enable scalable reward alignment"☆43May 14, 2026Updated 2 months ago
- code for "Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching"☆140Jul 24, 2025Updated 11 months ago
- ☆11Apr 8, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.☆17Jul 9, 2026Updated last week
- ☆12Oct 29, 2024Updated last year
- PeptoneBench: evaluating protein ensembles across the order-disorder continuum☆22Mar 24, 2026Updated 3 months ago
- Official repository of Zatom-1, a general-purpose model for 3D molecules and materials☆48May 13, 2026Updated 2 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated 9 months ago