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 11 months ago
- NeurIPS'22 Oral: EquiVSet - Learning Neural Set Functions Under the Optimal Subset Oracle☆21Dec 23, 2022Updated 3 years ago
- OOD Dataset Curator and Benchmark for AI-aided Drug Discovery☆175Oct 23, 2022Updated 3 years ago
- List of papers on protein binding site prediction☆11Aug 11, 2023Updated 2 years ago
- ☆12May 31, 2021Updated 5 years ago
- AI Agents on 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.
- Awesome papers in machine learning theory☆10Feb 12, 2022Updated 4 years ago
- 📰 Computing the information content of trained neural networks☆24Oct 8, 2021Updated 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
- SG-EDNE: Skip-Gram based Ensembles Dynamic Network Embedding (for our paper "Robust Dynamic Network Embedding via Ensembles")☆10Oct 4, 2021Updated 4 years ago
- Awesome AI-aided Drug Discovery☆41Jun 6, 2024Updated 2 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 9 months ago
- my own studied materials and scripts☆65Jan 20, 2026Updated 6 months ago
- ☆11May 19, 2021Updated 5 years ago
- ☆133Sep 5, 2022Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks.…☆211Sep 7, 2023Updated 2 years ago
- A Python application to find and classify tetrads and quadruplexes in DNA/RNA 3D structures☆19Updated this week
- [ICML 2024] How Interpretable Are Interpretable Graph Neural Networks?☆16Jun 27, 2024Updated 2 years ago
- "Robust Attributed Graph Alignment via Joint Structure Learning and Optimal Transport" in ICDE 2023☆18Oct 23, 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
- ☆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
- 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
- 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.
- What Has Been Enhanced in my Knowledge-Enhanced Language Model?☆13Oct 26, 2022Updated 3 years ago
- Your open-source alternative to AlphaFold3🚀☆10Jun 20, 2024Updated 2 years ago
- This repository contains setup instructions and the notebooks for the AI in drug discovery workshops☆24Mar 1, 2023Updated 3 years ago
- An awesome & curated list of docking papers☆141Jan 2, 2026Updated 6 months ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- My own attempt at a long context genomics model, leveraging recent advances in long context attention modeling (Flash Attention + other h…☆54Jul 2, 2023Updated 3 years ago
- A graph transformer framework☆77Jul 14, 2022Updated 4 years ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆59May 6, 2024Updated 2 years ago
- ☆10Jun 10, 2024Updated 2 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.
- This is the repository of IJCAI'2022 paper: "'My nose is running.''Are you also coughing?': Building A Medical Diagnosis Agent with Inter…☆15Jun 6, 2022Updated 4 years ago
- The codebase for EnzyGen2☆30Apr 20, 2026Updated 3 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- A Prot paper related materials☆11Sep 5, 2022Updated 3 years ago
- Open source platform for the complete machine learning lifecycle☆15Aug 25, 2018Updated 7 years ago
- Pytorch version of Continuous Language Generative Flow (ACL 2021)☆11Sep 14, 2021Updated 4 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago