Tools to train synthesis prediction models
☆31Feb 11, 2026Updated 5 months ago
Alternatives and similar repositories for aizynthtrain
Users that are interested in aizynthtrain are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Computer-aided synthesis planning☆56Jul 12, 2026Updated last week
- ☆23Nov 10, 2020Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆88Aug 5, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 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.
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆29May 7, 2026Updated 2 months ago
- Package for Retrosynthetic Planning☆205Updated this week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆98Aug 25, 2021Updated 4 years ago
- [WWW 25] USPTO-LLM: A Large Language Model-Assisted Information-enriched Chemical Reaction Dataset☆19Dec 12, 2024Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- Open-source tool for synthons-based library design.☆90Jan 8, 2025Updated last year
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- Repository for training, evaluating and using synthesis prediction models☆18Aug 13, 2025Updated 11 months 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.
- ☆18Jan 26, 2024Updated 2 years ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆80Mar 16, 2026Updated 4 months ago
- Library for processing molecules and reactions in python way☆52Jul 15, 2026Updated last week
- A tool for retrosynthetic planning☆873Apr 13, 2026Updated 3 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Energy-based modeling of chemical reactions☆35Dec 15, 2022Updated 3 years ago
- notebook repository☆13Jan 17, 2022Updated 4 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 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.
- Accelerating Bayesian reaction optimization with limited data☆13Aug 5, 2023Updated 2 years ago
- Multiple Optimized Specialists for AI-Driven Chemical Predictions☆112Feb 3, 2026Updated 5 months ago
- ☆12Oct 14, 2023Updated 2 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆56Jul 23, 2025Updated 11 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆105Feb 15, 2024Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- ☆41Nov 2, 2024Updated last year
- ☆68Mar 11, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Chemical reaction data cleaning☆32Apr 19, 2022Updated 4 years ago
- Data and model repository for the ASKCOS application☆17Feb 24, 2022Updated 4 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆170Jul 9, 2022Updated 4 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Sep 17, 2020Updated 5 years ago
- ☆46Aug 4, 2023Updated 2 years ago
- Clustering and visualization of billions of molecules (or other high-dimensional data). 1 billion, 100K clusters, less than 3 hours, one …☆23Jul 8, 2026Updated 2 weeks ago
- ☆17Oct 1, 2025Updated 9 months ago