prescient-design / e3toolsLinks
Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0
☆14Updated last month
Alternatives and similar repositories for e3tools
Users that are interested in e3tools are comparing it to the libraries listed below
Sorting:
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆23Updated 4 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆54Updated this week
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆12Updated 2 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆73Updated 2 months ago
- ☆22Updated 2 months ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆49Updated 3 months ago
- Run OpenMM with forces provided by any Python program☆36Updated 6 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆36Updated 4 months ago
- Higher order equivariant graph neural networks for 3D point clouds☆40Updated 2 years ago
- Pure C implementation of e3nn☆20Updated 3 months ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆62Updated last year
- Infrastructure to implement and train NNPs☆17Updated last week
- Repository of Quantum Datasets Publicly Available☆49Updated 3 weeks ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Molecular mechanics systems and simulation data☆16Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆85Updated 5 months ago
- Training Neural Network potentials through customizable routines in JAX.☆36Updated last month
- Machine learning for molecular dynamics☆13Updated 6 months ago
- Steerable E(3) GNN in jax☆24Updated last year
- A light-weight PyTorch extension for equivariant deep learning☆17Updated 4 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆21Updated last month
- A framework for training diffusion models with stable, self-consistent scores near the data distribution.☆23Updated 3 weeks ago
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 8 months ago
- Force-field-enhanced Neural Networks optimized library☆57Updated last week
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆16Updated 2 months ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆23Updated last month
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 4 months ago
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago