shionhonda / dgl-playground
Misc. codes for DGL practice
☆9Updated 5 years ago
Alternatives and similar repositories for dgl-playground
Users that are interested in dgl-playground are comparing it to the libraries listed below
Sorting:
- ☆10Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆19Updated 2 years ago
- ☆17Updated last year
- Comparing graph representations for molecular features prediction☆24Updated last year
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 5 months ago
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Updated 5 years ago
- ☆31Updated 6 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated 2 years ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆14Updated 4 years ago
- ☆63Updated 6 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆26Updated 2 weeks ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- A light-weight PyTorch extension for equivariant deep learning☆16Updated 2 months ago
- Collection of code and data related to the CHAMPS kaggle competition☆10Updated 3 years ago
- Structure Generator based on R-Group (SGRG)☆9Updated 5 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Updated 5 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 6 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆14Updated 6 years ago
- Graph-based generative model☆23Updated 6 years ago
- Molecular Dynamic Graph Neural Network☆19Updated 3 years ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 4 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago