COATI: multi-modal contrastive pre-training for representing and traversing chemical space
☆126Mar 23, 2024Updated 2 years ago
Alternatives and similar repositories for COATI
Users that are interested in COATI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆21Sep 13, 2024Updated 2 years ago
- ☆40Feb 20, 2026Updated 7 months ago
- Clustering and visualization of billions of molecules (or other high-dimensional data). 1 billion, 100K clusters, less than 3 hours, one …☆23Sep 5, 2026Updated last month
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆23Jul 23, 2024Updated 2 years ago
- The Expanded Package for IET Solvation☆14Feb 6, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆12Jul 5, 2024Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- ☆11Oct 3, 2026Updated 2 weeks ago
- CReM: chemically reasonable mutations framework☆287Sep 23, 2026Updated 3 weeks ago
- ☆28Apr 14, 2024Updated 2 years ago
- Community-contributed extensions to the Chemprop machine learning package☆21Oct 6, 2026Updated last week
- 3D_Molecular_Generation☆117Nov 23, 2024Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 4 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.
- benchmarking AI-powered docking methods from the perspective of virtual screening☆36Dec 26, 2024Updated last year
- Curate datasets with ease.☆32Sep 19, 2024Updated 2 years ago
- CheMeleon Descriptor-based Foundation Model☆162Updated this week
- ☆16Jun 23, 2025Updated last year
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated last year
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆13Jan 22, 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.
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Cheminformatics package from the Miranda-Quintana group☆23Sep 23, 2026Updated 3 weeks ago
- Computer-aided synthesis planning☆61Sep 16, 2026Updated last month
- molfeat - the hub for all your molecular featurizers☆234Oct 1, 2026Updated 2 weeks ago
- active learning for accelerated high-throughput virtual screening☆215Jun 15, 2024Updated 2 years ago
- pythonic interface to virtual screening software☆95Sep 4, 2025Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- Mordred port in cpp☆59Aug 26, 2026Updated last month
- 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.
- ☆71Mar 16, 2025Updated last year
- 🧬 A Genetic Algorithm for Navigating Synthesizable Molecular Spaces (ICLR 2026)☆16Apr 1, 2026Updated 6 months ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆33Oct 17, 2023Updated 3 years ago
- ☆42Jun 24, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- ☆64Jun 30, 2025Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆61Feb 24, 2026Updated 7 months ago