ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics
☆61Mar 27, 2024Updated last year
Alternatives and similar repositories for EGNO
Users that are interested in EGNO are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] The implementation for the paper "Geometric Trajectory Diffusion Models".☆35Jul 22, 2025Updated 8 months ago
- Source code of the paper "Protein Sequence and Structure Co-Design with Equivariant Translation"☆24Sep 18, 2023Updated 2 years ago
- f-PO: Generalizing Preference Optimization with f-divergence Minimization☆14Apr 2, 2025Updated 11 months ago
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆12Jul 12, 2024Updated last year
- ☆62Dec 8, 2024Updated last year
- ☆44Updated this week
- Generative modeling of molecular dynamics trajectories☆205Nov 23, 2025Updated 3 months ago
- ☆527Feb 23, 2022Updated 4 years ago
- ☆12Nov 22, 2024Updated last year
- List of papers on protein binding site prediction☆11Aug 11, 2023Updated 2 years ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆67May 22, 2024Updated last year
- Molecular Relaxation with Reverse Diffusion☆18Oct 28, 2024Updated last year
- ☆132May 7, 2024Updated last year
- ☆14Jan 7, 2025Updated last year
- List of Geometric GNNs for 3D atomic systems☆122Feb 29, 2024Updated 2 years ago
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 6 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆177Oct 29, 2024Updated last year
- [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".☆32Oct 5, 2023Updated 2 years ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆273Jun 9, 2023Updated 2 years ago
- A collection of tutorials for the python implementation of Dynamical Network Analysis☆15Aug 6, 2025Updated 7 months ago
- Guiding diffusion models for antibody sequence and structure co-design with developability properties.☆37Nov 7, 2024Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Mar 29, 2024Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆41Apr 2, 2025Updated 11 months ago
- ☆23Sep 29, 2024Updated last year
- Neural Network Force Field based on PyTorch☆288Feb 10, 2026Updated last month
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆70Updated this week
- Run OpenMM with forces provided by any Python program☆39Dec 25, 2024Updated last year
- Implementation of Particle Guidance: non-I.I.D. Diverse Sampling with Diffusion Models☆78Oct 23, 2023Updated 2 years ago
- Python implementation of Dynamical Network Analysis☆16Aug 6, 2025Updated 7 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆35Feb 10, 2026Updated last month
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆42May 30, 2024Updated last year
- A collection of Neural Network Models for chemistry☆185Feb 5, 2026Updated last month
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆274Feb 11, 2025Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- Generative method to design novel proteins using a diffusion model☆43Mar 16, 2023Updated 3 years ago
- Learning to untangle genome assembly with graph neural networks.☆72Nov 17, 2024Updated last year
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 2 years ago
- ☆18Jan 11, 2026Updated 2 months ago
- ☆11Jan 3, 2024Updated 2 years ago