Energy-based modeling of chemical reactions
☆34Dec 15, 2022Updated 3 years ago
Alternatives and similar repositories for rxn-ebm
Users that are interested in rxn-ebm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆24Aug 24, 2023Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- ☆69Nov 7, 2023Updated 2 years ago
- Deploy open-source AI quickly and easily - Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Sep 1, 2022Updated 3 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- ☆10Dec 17, 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
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- Transformer-based model for chemical reactions☆94Jan 14, 2026Updated 3 months ago
- ☆86Mar 12, 2018Updated 8 years ago
- ☆51Aug 8, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆23Nov 10, 2020Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- ☆66May 25, 2021Updated 4 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆48Jul 23, 2025Updated 8 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆92Feb 9, 2026Updated 2 months ago
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆365Feb 13, 2026Updated 2 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆23Oct 12, 2022Updated 3 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆61Mar 7, 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.
- Action sequence prediction for arbitrary chemical equations☆26Mar 29, 2021Updated 5 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆166Jul 9, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Python toolkit for resolving chemical schematic diagrams.☆44Apr 4, 2020Updated 6 years ago
- ☆31Nov 15, 2022Updated 3 years ago
- Frontend for evaluating humans on chemistry questions☆11Sep 1, 2024Updated last year
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 2 months ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆21Sep 20, 2021Updated 4 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 4 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 3 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year