Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
☆65Mar 7, 2023Updated 3 years ago
Alternatives and similar repositories for megan
Users that are interested in megan are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10Dec 17, 2020Updated 5 years ago
- ☆67May 25, 2021Updated 5 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆62Jun 29, 2023Updated 3 years ago
- ☆71Nov 7, 2023Updated 2 years ago
- Code for Single-step Retrosynthesis model Retroprime☆41Apr 27, 2021Updated 5 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 6 years ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- ☆46Aug 4, 2023Updated 3 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
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆172Jul 9, 2022Updated 4 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆118Jan 27, 2026Updated 6 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆381Feb 13, 2026Updated 6 months 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.
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆31Jan 23, 2025Updated last year
- ☆45May 12, 2020Updated 6 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 2 years ago
- ☆24Aug 24, 2023Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆53Mar 28, 2025Updated last year
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆91Aug 5, 2024Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 4 months ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆84Nov 22, 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.
- The official implementation of the paper "MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Mo…☆11Jun 25, 2023Updated 3 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning☆22Oct 18, 2024Updated last year
- Package for Retrosynthetic Planning☆206Aug 3, 2026Updated 2 weeks ago
- ☆81May 21, 2024Updated 2 years ago
- ☆428Apr 18, 2022Updated 4 years ago
- ☆293Feb 11, 2026Updated 6 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆188Sep 18, 2023Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆27Feb 9, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021☆14Apr 10, 2023Updated 3 years ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Retrosynthesis Prediction with an Iterative String Editing Model☆36Dec 27, 2024Updated last year
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago