COATI: multi-modal contrastive pre-training for representing and traversing chemical space
☆124Mar 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:
- ☆20Sep 13, 2024Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Jul 23, 2024Updated last year
- ☆11Oct 1, 2021Updated 4 years ago
- ☆13Jul 5, 2024Updated last year
- ☆16Jun 23, 2025Updated 10 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- 3D_Molecular_Generation☆110Nov 23, 2024Updated last year
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆17Aug 14, 2024Updated last year
- 3D pharmacophore signatures and fingerprints☆113May 8, 2025Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- CReM: chemically reasonable mutations framework☆268Mar 17, 2026Updated last month
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆15Mar 20, 2023Updated 3 years ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- 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.
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 9 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Computer-aided synthesis planning☆51Updated this week
- active learning for accelerated high-throughput virtual screening☆205Jun 15, 2024Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- ☆67Mar 16, 2025Updated last year
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- The Expanded Package for IET Solvation☆13Feb 6, 2025Updated last year
- 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.
- Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)☆78Feb 24, 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
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆34Dec 26, 2024Updated last year
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 8 months ago
- ☆39Jun 24, 2024Updated last year
- ☆27Apr 14, 2024Updated 2 years ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆31Oct 17, 2023Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 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…☆14Jan 22, 2024Updated 2 years ago
- ☆19Nov 21, 2025Updated 5 months ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆68Apr 14, 2026Updated 3 weeks ago
- ☆15Sep 27, 2024Updated last year
- ☆42Nov 10, 2020Updated 5 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆750Updated this week