☆70Mar 13, 2023Updated 3 years ago
Alternatives and similar repositories for FP-GNN
Users that are interested in FP-GNN are comparing it to the libraries listed below
Sorting:
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆53Dec 16, 2022Updated 3 years ago
- Code for "FG-BERT: A Self-Supervised Molecular Representation Learning Method Based on Functional Groups"☆29Jan 16, 2024Updated 2 years ago
- ☆17May 14, 2022Updated 3 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 2 years ago
- ☆29May 14, 2025Updated 10 months ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- ☆47Nov 9, 2023Updated 2 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- ☆191Mar 21, 2023Updated 3 years ago
- A multi-model framework for blood-brain barrier permeability discovery☆17Jun 6, 2022Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆22Jan 5, 2025Updated last year
- ☆31Feb 22, 2022Updated 4 years ago
- ☆15Mar 4, 2019Updated 7 years ago
- Graph variational encoders for drug engineering and potentiation☆32Jul 11, 2023Updated 2 years ago
- a method for CPI and DTA prediction☆11Jun 18, 2022Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Jun 17, 2024Updated last year
- BayeshERG Official Repository☆16May 30, 2025Updated 9 months ago
- repository for Group-contribution based Graph neural Networks☆19Mar 14, 2026Updated last week
- 小白入门DTA方向,GraphDTA作为经典的DTA模型,对于python基础不好,深度学习代码实操不强者,本github将代码细致的进行注释阐述,旨在记录学习过程,帮助更多入门者尽快入门!☆30Mar 21, 2023Updated 3 years ago
- ☆67Nov 7, 2023Updated 2 years ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated last month
- Repo of pharmacophoric constrained heterogeneous-graph-transformer☆17Mar 30, 2023Updated 2 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆14Jul 28, 2022Updated 3 years ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆52Feb 22, 2022Updated 4 years ago
- Source code for TKDE'22 "KG-MTL: Knowledge Graph Enhanced Multi-Task Learning for Molecular Interaction"☆28Jul 9, 2022Updated 3 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- ☆66May 25, 2021Updated 4 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆17Apr 5, 2020Updated 5 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Jun 30, 2025Updated 8 months ago
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆295Apr 13, 2021Updated 4 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- Drug repositioning based on Heterogeneous network and Text Mining☆14Jun 15, 2021Updated 4 years ago