☆340Mar 24, 2024Updated 2 years ago
Alternatives and similar repositories for Survey_AI_Drug_Discovery
Users that are interested in Survey_AI_Drug_Discovery are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- List of Molecular and Material design using Generative AI and Deep Learning☆939Updated this week
- A powerful and flexible machine learning platform for drug discovery☆1,575Aug 12, 2024Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆203Feb 12, 2023Updated 3 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆25May 18, 2024Updated 2 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 curated list of resources for machine learning for small-molecule drug discovery☆240Nov 25, 2023Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆235Apr 21, 2026Updated 3 weeks ago
- A Euclidean diffusion model for structure-based drug design.☆504Jun 25, 2025Updated 10 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆222Jul 6, 2023Updated 2 years ago
- ☆373May 24, 2025Updated 11 months ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆237Mar 10, 2023Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 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.
- Message Passing Neural Networks for Molecule Property Prediction☆2,365Apr 24, 2026Updated 3 weeks ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆210Feb 15, 2025Updated last year
- Awesome De novo drugs design papers☆93Nov 21, 2023Updated 2 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆538Jun 17, 2023Updated 2 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆277Oct 30, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆401Nov 16, 2023Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆343Jul 20, 2025Updated 9 months ago
- ATOM3D: tasks on molecules in three dimensions☆320Mar 2, 2023Updated 3 years ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,158Jun 10, 2024Updated last year
- 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.
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆543Feb 19, 2025Updated last year
- ☆178Apr 22, 2022Updated 4 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆968Jul 8, 2024Updated last year
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆193Dec 17, 2024Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆220Apr 11, 2023Updated 3 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆72Apr 26, 2024Updated 2 years ago
- ☆19May 15, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks.…☆206Sep 7, 2023Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆212Sep 20, 2022Updated 3 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,244Jul 13, 2025Updated 10 months ago
- Practical Cheminformatics Tutorials☆1,245May 2, 2026Updated 2 weeks ago
- Open Drug Discovery Toolkit☆461Dec 13, 2022Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆195Jan 27, 2022Updated 4 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago