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
- Codebase for Cormorant Neural Networks☆59Updated 2 years ago
- ☆62Updated 5 years ago
- Generative model for molecular distance geometry☆39Updated last year
- Library for training Gaussian Processes on Molecules☆36Updated 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…☆50Updated 5 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆42Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- ☆67Updated 2 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆67Updated last year
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆51Updated 11 months ago
- Learning protein structure with a differentiable simulator☆27Updated 5 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆73Updated last year
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆29Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆103Updated last week
- ☆85Updated 2 years ago
- Geometric super-resolution for molecular geometries☆37Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆52Updated last year
- ☆21Updated 7 months ago
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆19Updated 5 years ago
- ☆27Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆120Updated 2 months ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆53Updated 2 years ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆37Updated last week
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 3 years ago
- ☆68Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆82Updated 3 months ago
- Δ-QML for medicinal chemistry☆96Updated last year