yhtang / GraphDot
GPU-accelerated Marginalized Graph Kernel with customizable node and edge features; Gaussian process regression.
☆19Updated last year
Alternatives and similar repositories for GraphDot
Users that are interested in GraphDot are comparing it to the libraries listed below
Sorting:
- ☆16Updated 3 years ago
- [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".☆60Updated 10 months ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Updated last year
- Path integral based convolution and pooling☆29Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated 2 years ago
- Heterogeneous Molecular Graph Neural Network☆28Updated 4 years ago
- [ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction☆26Updated last year
- Repository for Autobahn: Automorphism Based Graph Neural Networks☆29Updated 3 years ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆61Updated 6 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated this week
- ☆20Updated last year
- ☆22Updated last year
- Official implementation for 'Sparse denoising diffusion for large graph generation'☆58Updated 11 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆200Updated 2 years ago
- Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967☆20Updated 6 months ago
- Deep Supervised Graph Partitioning Model☆14Updated 3 years ago
- Molecular Hypergraph Neural Network☆35Updated 9 months ago
- coming soon☆28Updated 2 years ago
- Official Implementation of "GRPE: Relative Positional Encoding for Graph Transformer"☆57Updated 2 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆37Updated last year
- E(3) Steerable Graph Neural Network☆118Updated 2 years ago
- ☆40Updated 3 years ago
- ☆94Updated 2 years ago
- Implementation of Directional Graph Networks in PyTorch and DGL☆118Updated 4 years ago
- ☆28Updated 2 years ago
- Official repository for BagPype - Biomolecular atomistic graph construction software in Python for proteins etc☆18Updated last year
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- A JAX library for Density Functional Theory.☆53Updated 2 weeks ago