blondegeek / e3nnLinks
A modular framework for neural networks with Euclidean symmetry
☆11Updated last year
Alternatives and similar repositories for e3nn
Users that are interested in e3nn are comparing it to the libraries listed below
Sorting:
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆66Updated last year
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 7 months ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated last year
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆52Updated 7 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- ☆90Updated 3 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆75Updated 4 years ago
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆139Updated 3 years ago
- ☆40Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- ☆34Updated 8 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation☆125Updated 2 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 3 years ago
- Differentiate all the things!☆158Updated last month
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆85Updated last year
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- G-SchNet - a generative model for 3d molecular structures☆144Updated 2 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 9 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- ☆164Updated last year
- Massively-Parallel Natural Extension of Reference Frame☆32Updated 2 years ago
- ☆34Updated 3 years ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆97Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago