AndMastro / EdgeSHAPerLinks
EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks
☆27Updated 4 months ago
Alternatives and similar repositories for EdgeSHAPer
Users that are interested in EdgeSHAPer are comparing it to the libraries listed below
Sorting:
- ☆20Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆31Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 3 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆17Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- coming soon☆28Updated 2 years ago
- ☆40Updated 5 years ago
- ☆16Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Updated last year
- ☆12Updated 5 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆40Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆52Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- ☆33Updated last year
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- ☆24Updated last week
- Few-shot machine learning for low-data drug discovery.☆19Updated 3 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆17Updated 2 years ago
- Neural relational inference for molecular dynamics simulations☆57Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆13Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆58Updated 4 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Updated 3 years ago
- ☆24Updated 4 months ago