blondegeek / e3nn
A modular framework for neural networks with Euclidean symmetry
☆11Updated 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for e3nn
- ☆40Updated 2 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated last year
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆51Updated 6 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆42Updated last year
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Generative model for molecular distance geometry☆39Updated last year
- ☆62Updated 5 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆67Updated last year
- ☆67Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆29Updated last year
- Codebase for Cormorant Neural Networks☆60Updated 2 years ago
- ☆85Updated 2 years ago
- ☆27Updated 2 years ago
- Chroma Protein Diffusion Model☆9Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆82Updated 3 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆103Updated 3 weeks ago
- Geometric super-resolution for molecular geometries☆38Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆130Updated last year
- Differentiable molecular simulation of proteins with a coarse-grained potential☆53Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 2 years ago
- Massively-Parallel Natural Extension of Reference Frame☆30Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆121Updated 3 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆103Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆39Updated this week
- ☆21Updated 7 months ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆64Updated 3 years ago
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆51Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆73Updated last year