☆430Apr 18, 2022Updated 4 years ago
Alternatives and similar repositories for MolecularTransformer
Users that are interested in MolecularTransformer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆386Feb 13, 2026Updated 8 months ago
- Template-free prediction of organic reaction outcomes☆162Oct 10, 2019Updated 7 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆169Nov 1, 2018Updated 8 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆192Sep 18, 2023Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆82Jul 17, 2023Updated 3 years 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.
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆142Dec 10, 2022Updated 3 years ago
- ☆70Nov 7, 2023Updated 2 years ago
- ☆89Mar 12, 2018Updated 8 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆177Jul 9, 2022Updated 4 years ago
- ☆126Jan 20, 2021Updated 5 years ago
- Benchmarks for generative chemistry☆535Feb 11, 2024Updated 2 years ago
- ☆291Feb 11, 2026Updated 8 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆215Aug 12, 2021Updated 5 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆359Dec 22, 2022Updated 3 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.
- Software package for computer aided synthesis planning☆279Nov 27, 2023Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆996Jul 8, 2024Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆865May 17, 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
- ☆79May 21, 2024Updated 2 years ago
- Contains results and data from Augmented Transformer article☆38Jul 31, 2020Updated 6 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆336Jul 20, 2021Updated 5 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆250Apr 26, 2022Updated 4 years ago
- Predicting Organic Reactivity with LocalTransform☆53Mar 28, 2025Updated last year
- 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 tool for retrosynthetic planning☆911Apr 13, 2026Updated 6 months ago
- The official implementation of the Molecule Attention Transformer.☆254Apr 1, 2020Updated 6 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆446Jun 28, 2022Updated 4 years ago
- ☆66May 25, 2021Updated 5 years ago
- ☆24Nov 10, 2020Updated 5 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆564Dec 1, 2022Updated 3 years ago
- ☆117Apr 14, 2018Updated 8 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 5 years ago
- ☆24Aug 24, 2023Updated 3 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.
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated 2 years ago
- ☆378May 24, 2025Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆123Jan 27, 2026Updated 9 months ago
- Python wrapper for the IBM RXN for Chemistry API☆255Aug 6, 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
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆294Oct 25, 2023Updated 3 years ago