Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021
☆14Apr 10, 2023Updated 3 years ago
Alternatives and similar repositories for GTA
Users that are interested in GTA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆62Jun 29, 2023Updated 3 years ago
- ☆71Nov 7, 2023Updated 2 years ago
- ☆24Aug 24, 2023Updated 2 years ago
- ☆10Dec 17, 2020Updated 5 years ago
- Code for Single-step Retrosynthesis model Retroprime☆41Apr 27, 2021Updated 5 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.
- A bayesian retrosynthesis algorithm☆15Jun 1, 2026Updated 2 months ago
- ☆16Jan 1, 2020Updated 6 years ago
- ☆67May 25, 2021Updated 5 years ago
- Official code repository for the paper READRetro: Natural Product Biosynthesis Planning with Retrieval-Augmented Dual-View Retrosynthesis☆24Jun 8, 2024Updated 2 years ago
- ☆89Mar 12, 2018Updated 8 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆143Dec 10, 2022Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆37Sep 1, 2022Updated 3 years ago
- ☆50Aug 8, 2022Updated 4 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆118Jan 27, 2026Updated 6 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.
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 2 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆172Jul 9, 2022Updated 4 years ago
- ☆81May 21, 2024Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆38May 30, 2023Updated 3 years ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated 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
- ☆45May 12, 2020Updated 6 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆381Feb 13, 2026Updated 5 months ago
- ☆20Jul 18, 2024Updated 2 years ago
- 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.
- ☆29Sep 9, 2025Updated 11 months ago
- ☆12Jun 11, 2025Updated last year
- [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning☆22Oct 18, 2024Updated last year
- EMNLP 2022 Demo "SynKB: Semantic Search for Chemical Synthesis Procedures"☆17Oct 31, 2022Updated 3 years ago
- ☆13May 21, 2023Updated 3 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆14Oct 21, 2024Updated last year
- ☆11Jun 2, 2021Updated 5 years ago
- A repository for evaluating single-step retrosynthesis algorithms☆20Jul 23, 2024Updated 2 years ago
- Repo of pharmacophoric constrained heterogeneous-graph-transformer☆17Mar 30, 2023Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆28Dec 13, 2023Updated 2 years ago
- Deep learning for compound price prediction☆19Aug 22, 2024Updated last year
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆65Mar 7, 2023Updated 3 years ago
- Improve the accuracy of database search by using BERT to embed MS/MS reasonably☆21Oct 15, 2024Updated last year
- Reinforcement learning for batch bioprocess optimization (Computers & Chemical Engineering, 2020)☆16Jun 14, 2022Updated 4 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago