Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability
☆23Aug 8, 2023Updated 2 years ago
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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- ChatGPDB Service☆12Mar 30, 2023Updated 3 years ago
- The repository contains the data and the codes for the manuscript "Relational graph convolutional networks for predicting blood-brain bar…☆15May 21, 2025Updated 10 months ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆14Nov 27, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Transformer-based molecular generative model for antiviral drug design☆16Nov 20, 2024Updated last year
- script to visualize results from an ORCA NEB run☆17Feb 5, 2024Updated 2 years ago
- ☆18Mar 14, 2021Updated 5 years ago
- ☆25Feb 23, 2026Updated last month
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆22Nov 27, 2020Updated 5 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- ☆16Jul 27, 2021Updated 4 years ago
- A 3D-equivariant neural network for protein structure accuracy estimation☆22Feb 24, 2023Updated 3 years ago
- ☆37Sep 24, 2025Updated 6 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- gmx_corr converts the covariance matrix which is produced by GROMACS covar to cross correlation matrix and creates a heat map figure.☆11Oct 11, 2022Updated 3 years ago
- NCBI download and Orthofinder analysis☆13Jun 17, 2022Updated 3 years ago
- A convinent tool to visualize AlphaFold 3 prediction results with PyMOL and matplotlib☆19May 20, 2024Updated last year
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated 2 years ago
- ☆11Apr 10, 2022Updated 3 years ago
- Automated Rice Variant calling workflow for HPC, Cloud and Desktop systems.☆13May 11, 2024Updated last year
- Tutorials☆14Apr 2, 2022Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- In this module, you will learn how to download raw sequence data, calculate differentially methylated regions, and run a canonical methyl…☆17Jun 6, 2025Updated 9 months ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 3 years ago
- A simple example of VAEs with KANs☆12May 17, 2024Updated last year
- ☆13Aug 30, 2024Updated last year
- Dataset and package for working with protein-protein interactions in 3D☆106Apr 28, 2025Updated 11 months ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Sep 17, 2018Updated 7 years ago
- Detecting cancer subtypes with machine learning.☆10Feb 5, 2020Updated 6 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆46Feb 14, 2019Updated 7 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆22Nov 6, 2024Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Analyzing thin-layer chromatography (TLC) chromatograms☆17May 6, 2024Updated last year
- This repository will be useful to get started and understand SQL better.☆19May 4, 2022Updated 3 years ago
- EPIDEMIC is an easy-to-run Matlab/Octave educational toolkit for epidemiological analysis.☆17Apr 4, 2025Updated 11 months ago
- Soil Health Data Cube for Europe☆14Jul 24, 2025Updated 8 months ago
- Learning to Group Auxiliary Datasets for Molecule, NeurIPS2023☆18Dec 19, 2023Updated 2 years ago
- Implementation of Cascaded Head-colliding Attention (ACL'2021)☆11Sep 16, 2021Updated 4 years ago
- Implementing DQNClipped and DQNReg Algorithms☆10Mar 2, 2021Updated 5 years ago