zhiqiangzhongddu / KDD2023_KaGML_DrugDiscovery_Tutorial
Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability
☆21Updated last year
Alternatives and similar repositories for KDD2023_KaGML_DrugDiscovery_Tutorial:
Users that are interested in KDD2023_KaGML_DrugDiscovery_Tutorial are comparing it to the libraries listed below
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆18Updated 3 months ago
- Recent application of graph neural network in drug discovery☆10Updated 4 years ago
- ☆14Updated 3 years ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆20Updated 4 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆26Updated last year
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆46Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆31Updated 3 years ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆34Updated 2 years ago
- Junctional Tree Variational Auto-encoder☆21Updated 5 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆21Updated 2 years ago
- CASTER: Predicting Drug Interactions with Chemical Substructure Representation (AAAI 2020)☆26Updated 4 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆22Updated 3 months ago
- coming soon☆28Updated last year
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 4 years ago
- ☆13Updated 2 years ago
- InterpretableDTIP☆19Updated 6 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆32Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆58Updated 3 years ago
- ☆29Updated 8 months ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆42Updated 5 years ago
- ☆12Updated last year
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 2 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆30Updated last year
- Comparing graph representations for molecular features prediction☆21Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 10 months ago
- ☆13Updated 2 years ago
- ☆15Updated 2 years ago