Modern Hopfield Network (MHN) for template relevance prediction
☆49Sep 4, 2023Updated 3 years ago
Alternatives and similar repositories for mhn-react
Users that are interested in mhn-react are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆94Aug 5, 2024Updated 2 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆37Sep 1, 2022Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- ☆13May 21, 2023Updated 3 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.
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 8 months ago
- ☆10Dec 17, 2020Updated 5 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆142Dec 10, 2022Updated 3 years ago
- 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
- ☆24Jul 25, 2024Updated 2 years ago
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆37Oct 1, 2024Updated 2 years ago
- Package for Retrosynthetic Planning☆212Updated this week
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆30May 7, 2026Updated 5 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 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.
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- Predicting Organic Reactivity with LocalTransform☆53Mar 28, 2025Updated last year
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- ☆20Feb 5, 2024Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 5 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆65Mar 7, 2023Updated 3 years ago
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 8 months ago
- ☆36Jun 2, 2026Updated 4 months 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.
- Retrosynthesis prediction for organic molecules with LocalRetro☆122Jan 27, 2026Updated 8 months ago
- ☆24Nov 10, 2020Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆191Sep 18, 2023Updated 3 years ago
- Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021☆14Apr 10, 2023Updated 3 years ago
- ☆14Oct 9, 2024Updated 2 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆175Jul 9, 2022Updated 4 years ago
- ☆291Feb 11, 2026Updated 8 months ago
- ☆16Apr 16, 2024Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆92Jul 27, 2022Updated 4 years ago
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- ☆125Jan 20, 2021Updated 5 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆141Aug 5, 2022Updated 4 years ago
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆33Apr 21, 2024Updated 2 years ago