☆421Apr 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…☆365Feb 13, 2026Updated 2 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆160Oct 10, 2019Updated 6 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆163Nov 1, 2018Updated 7 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆139Dec 10, 2022Updated 3 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.
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆81Jul 17, 2023Updated 2 years ago
- ☆69Nov 7, 2023Updated 2 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆169Jul 9, 2022Updated 3 years ago
- ☆115Jan 20, 2021Updated 5 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆207Aug 12, 2021Updated 4 years ago
- ☆292Feb 11, 2026Updated 2 months ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆966Jul 8, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆86Mar 12, 2018Updated 8 years ago
- Software package for computer aided synthesis planning☆263Nov 27, 2023Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆839May 17, 2025Updated 11 months ago
- Benchmarks for generative chemistry☆518Feb 11, 2024Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆355Dec 22, 2022Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆333Jul 20, 2021Updated 4 years ago
- A tool for retrosynthetic planning☆826Apr 13, 2026Updated 3 weeks ago
- ☆24Aug 24, 2023Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆80May 21, 2024Updated last year
- The official implementation of the Molecule Attention Transformer.☆252Apr 1, 2020Updated 6 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆555Dec 1, 2022Updated 3 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆115Jan 27, 2026Updated 3 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆435Jun 28, 2022Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 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
- 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
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 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.
- ☆23Nov 10, 2020Updated 5 years ago
- ☆16Jan 1, 2020Updated 6 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 6 years ago
- ☆114Apr 14, 2018Updated 8 years ago
- Python wrapper for the IBM RXN for Chemistry API☆243Dec 10, 2025Updated 4 months ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆557Mar 24, 2023Updated 3 years ago
- ☆67May 25, 2021Updated 4 years ago