zhiqiangzhongddu / KDD2023_KaGML_DrugDiscovery_TutorialLinks
Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability
☆23Updated 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
Sorting:
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆30Updated 2 years ago
- ☆12Updated last year
- Recent application of graph neural network in drug discovery☆11Updated 5 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- InterpretableDTIP☆20Updated 6 years ago
- ☆13Updated last year
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 7 months ago
- This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…☆27Updated 3 years ago
- ☆17Updated 5 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆27Updated last week
- Molecular Hypergraph Neural Network☆38Updated 11 months ago
- coming soon☆28Updated 2 years ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆21Updated 4 years ago
- ☆14Updated 3 years ago
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆15Updated last year
- ☆31Updated 6 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- PyTorch implementation of "TGSA: Protein-Protein Association-Based Twin Graph Neural Networks for Drug Response Prediction with Similarit…☆24Updated 3 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- a method for CPI and DTA prediction☆11Updated 3 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆26Updated 2 years ago
- ☆31Updated 11 months ago
- ☆11Updated 5 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- ☆13Updated 2 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Updated 2 years ago