Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
☆31Oct 18, 2024Updated 2 years ago
Alternatives and similar repositories for reagents
Users that are interested in reagents are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.☆16May 5, 2022Updated 4 years ago
- ☆10May 16, 2024Updated 2 years ago
- ☆10Jul 30, 2024Updated 2 years ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Oct 31, 2024Updated 2 years ago
- ☆10Dec 17, 2020Updated 5 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.
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated last month
- Generates and scores synthetically tractable elaborations from fragment screens☆45Oct 14, 2026Updated 2 weeks ago
- ☆15Jun 8, 2022Updated 4 years ago
- Chemical reaction data cleaning☆32Apr 19, 2022Updated 4 years ago
- ☆16Sep 30, 2024Updated 2 years ago
- Accelerating Bayesian reaction optimization with limited data☆13Aug 5, 2023Updated 3 years ago
- Updated fast, rule-free atom mapping for chemical reactions with a full pipeline to train, select, and evaluate your own RXNMapper/ALBERT…☆21Aug 20, 2026Updated 2 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆142Aug 5, 2022Updated 4 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆123Jan 27, 2026Updated 9 months 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.
- Python package for the ASKCOS platform for prediction of chemical reactivity☆26Feb 24, 2022Updated 4 years ago
- ☆79May 21, 2024Updated 2 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- ☆15Jul 5, 2022Updated 4 years ago
- ☆262May 17, 2024Updated 2 years ago
- GraphRXN☆32May 22, 2023Updated 3 years ago
- ☆20Feb 5, 2024Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆94Aug 5, 2024Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Deterministic classification, naming, and analysis of chemical reactions☆60Aug 10, 2026Updated 2 months ago
- ☆45May 12, 2020Updated 6 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Oct 20, 2026Updated 2 weeks ago
- Data and model repository for the ASKCOS application☆16Feb 24, 2022Updated 4 years ago
- ☆11Mar 2, 2023Updated 3 years ago
- ☆16Jun 28, 2024Updated 2 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- Precise reaction atom-to-atom mapping with LocalMapper☆52Jan 27, 2026Updated 9 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆173Feb 17, 2026Updated 8 months 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.
- Analyzing thin-layer chromatography (TLC) chromatograms☆18May 6, 2024Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆48Apr 30, 2020Updated 6 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆127Jul 14, 2025Updated last year
- Modern Hopfield Network (MHN) for template relevance prediction☆50Sep 4, 2023Updated 3 years ago
- Name Reaction Ontology☆49Updated this week
- ☆24Dec 4, 2024Updated last year