senya-ashukha / simple-equivariant-gnn
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
☆128Updated 3 years ago
Alternatives and similar repositories for simple-equivariant-gnn:
Users that are interested in simple-equivariant-gnn are comparing it to the libraries listed below
- ☆60Updated 2 years ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆155Updated 11 months ago
- E(3) Steerable Graph Neural Network☆112Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆258Updated 11 months ago
- jax library for E3 Equivariant Neural Networks☆195Updated this week
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆53Updated 8 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆105Updated 3 months ago
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆67Updated 8 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆89Updated last week
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆44Updated last month
- ☆86Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- Code for "Biological Sequence Design with GFlowNets", 2022☆72Updated last year
- ☆26Updated 2 years ago
- Codebase for Cormorant Neural Networks☆60Updated 2 years ago
- ☆192Updated 8 months ago
- Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.☆46Updated this week
- ☆33Updated last year
- Implementation of E(n)-Transformer, which incorporates attention mechanisms into Welling's E(n)-Equivariant Graph Neural Network☆216Updated 7 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆107Updated 3 months ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆65Updated 3 years ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆95Updated last year
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆125Updated last year
- Annotated implementations of equivariant graph neural networks in Jax: EGNN, SEGNN, NequIP.☆25Updated last month
- ☆27Updated 2 years ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆224Updated last week
- Code used by the "Clifford Group Equivariant Neural Networks" paper.☆79Updated 7 months ago
- ☆40Updated 2 years ago
- SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.☆25Updated 10 months ago
- FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation☆204Updated last month