Graph Convolutional Network tools for life science
☆11Nov 20, 2020Updated 5 years ago
Alternatives and similar repositories for kGCN_torch
Users that are interested in kGCN_torch are comparing it to the libraries listed below
Sorting:
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 6 years ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Interpreting graph convolutional filters of target prediction network☆48Mar 8, 2019Updated 6 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- ☆13Jul 24, 2024Updated last year
- repository for Group-contribution based Graph neural Networks☆19Jul 29, 2025Updated 7 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Jan 17, 2020Updated 6 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- 「機械学習による分子最適化」のサポートページ☆12Jan 31, 2024Updated 2 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- ☆49Jan 6, 2020Updated 6 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆28Nov 20, 2016Updated 9 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- ☆51May 25, 2024Updated last year
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 years ago
- ☆49Sep 12, 2017Updated 8 years ago
- A graph-based deep learning framework for life science☆123Aug 3, 2023Updated 2 years ago
- Store your chemical data in a single file!☆12May 7, 2025Updated 9 months ago
- ☆59Nov 21, 2018Updated 7 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Jun 22, 2021Updated 4 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- ☆69May 11, 2022Updated 3 years ago
- ☆20Feb 16, 2024Updated 2 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆70Mar 31, 2021Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- ☆22Jan 5, 2025Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- ☆15Jun 21, 2022Updated 3 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆81Dec 7, 2021Updated 4 years ago
- Python toolkit for resolving chemical schematic diagrams.☆43Apr 4, 2020Updated 5 years ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 5 months ago
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆20Sep 20, 2025Updated 5 months ago
- Simple demonstration of interactions between a streamlit app and the mlflow tracking api☆23Apr 30, 2021Updated 4 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆29Apr 9, 2025Updated 10 months ago