Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
☆62Jun 29, 2023Updated 3 years ago
Alternatives and similar repositories for graphretro
Users that are interested in graphretro are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆67May 25, 2021Updated 5 years ago
- ☆81May 21, 2024Updated 2 years ago
- Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021☆14Apr 10, 2023Updated 3 years ago
- ☆22Aug 1, 2023Updated 2 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆116Jan 27, 2026Updated 5 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆142Dec 10, 2022Updated 3 years ago
- ☆70Nov 7, 2023Updated 2 years ago
- ☆17May 25, 2025Updated last year
- ☆89Mar 12, 2018Updated 8 years ago
- ☆51Aug 8, 2022Updated 3 years ago
- Code for Single-step Retrosynthesis model Retroprime☆41Apr 27, 2021Updated 5 years ago
- A bayesian retrosynthesis algorithm☆15Jun 1, 2026Updated last month
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆64Mar 7, 2023Updated 3 years ago
- ☆10Dec 17, 2020Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆37Sep 1, 2022Updated 3 years ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆84Nov 22, 2023Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆31Jan 23, 2025Updated last year
- ☆24Aug 24, 2023Updated 2 years ago
- ☆16Jan 1, 2020Updated 6 years ago
- A repository for evaluating single-step retrosynthesis algorithms☆20Jul 23, 2024Updated last year
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years 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.
- ☆10Mar 25, 2023Updated 3 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 4 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆15Jun 9, 2023Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆38May 30, 2023Updated 3 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆170Jul 9, 2022Updated 4 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- ☆29Dec 13, 2023Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆48Apr 30, 2020Updated 6 years ago
- Retrosynthesis Prediction with an Iterative String Editing Model☆34Dec 27, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆380Feb 13, 2026Updated 5 months ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆21Jun 7, 2021Updated 5 years ago
- ☆428Apr 18, 2022Updated 4 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 3 years ago
- ☆23Sep 27, 2024Updated last year
- a general information propagation algorithm for graph learning☆13Jun 15, 2021Updated 5 years ago