Research repo for AI aided drug discovery, de novo drug development and related topics
☆38Jan 4, 2022Updated 4 years ago
Alternatives and similar repositories for awesome-DrugAI
Users that are interested in awesome-DrugAI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [ICML 2022] pGNN, p-Laplacian Based Graph Neural Networks☆27Aug 26, 2025Updated 10 months ago
- OOD Dataset Curator and Benchmark for AI-aided Drug Discovery☆174Oct 23, 2022Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- List of papers on protein binding site prediction☆11Aug 11, 2023Updated 2 years ago
- ☆12May 31, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆24Nov 28, 2025Updated 7 months ago
- Awesome papers in machine learning theory☆10Feb 12, 2022Updated 4 years ago
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆16Jun 6, 2024Updated 2 years ago
- 📰 Computing the information content of trained neural networks☆24Oct 8, 2021Updated 4 years ago
- Artificial intelligence is used in drug development☆19Dec 23, 2019Updated 6 years ago
- SG-EDNE: Skip-Gram based Ensembles Dynamic Network Embedding (for our paper "Robust Dynamic Network Embedding via Ensembles")☆10Oct 4, 2021Updated 4 years ago
- An up-to-date list of papers and code relating to progress in the burgeoning field of AI-Drug Discovery☆44Oct 26, 2025Updated 8 months ago
- my own studied materials and scripts☆65Jan 20, 2026Updated 5 months ago
- This repository contains setup instructions and the notebooks for the AI in drug discovery workshops☆24Mar 1, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Collecting research materials on energy/entropy based models☆393Apr 22, 2026Updated 2 months ago
- ☆131Sep 5, 2022Updated 3 years ago
- A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks.…☆209Sep 7, 2023Updated 2 years ago
- A Python application to find and classify tetrads and quadruplexes in DNA/RNA 3D structures☆19Updated this week
- "Robust Attributed Graph Alignment via Joint Structure Learning and Optimal Transport" in ICDE 2023☆18Oct 23, 2023Updated 2 years ago
- [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".☆66Jun 27, 2024Updated 2 years ago
- ☆339Mar 24, 2024Updated 2 years ago
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆55Nov 14, 2023Updated 2 years ago
- We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.☆106Feb 23, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆45Aug 2, 2023Updated 2 years ago
- comparing drug classification methods☆21Feb 8, 2020Updated 6 years ago
- Implementation of the paper "A New Perspective on the Effects of Spectrum in Graph Neural Networks"☆17Jun 17, 2022Updated 4 years ago
- [ICML 2024] How Interpretable Are Interpretable Graph Neural Networks?☆16Jun 27, 2024Updated 2 years ago
- What Has Been Enhanced in my Knowledge-Enhanced Language Model?☆13Oct 26, 2022Updated 3 years ago
- Awesome AI-aided Drug Discovery☆40Jun 6, 2024Updated 2 years ago
- Code for the paper "SizeShiftReg: a Regularization Method for Improving Size-Generalization in Graph Neural Networks"☆12Jan 17, 2023Updated 3 years ago
- Your open-source alternative to AlphaFold3🚀