Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
☆16Sep 10, 2025Updated 9 months ago
Alternatives and similar repositories for rxn-reaction-preprocessing
Users that are interested in rxn-reaction-preprocessing are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆32Nov 15, 2022Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- ChemPile project☆19Jul 31, 2025Updated 11 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆97Apr 13, 2026Updated 2 months ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 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.
- ☆15Dec 29, 2022Updated 3 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- ☆32May 25, 2026Updated last month
- Predicting molecular structure from multimodal spectroscopic data☆29Jun 19, 2026Updated 2 weeks ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆16Oct 26, 2022Updated 3 years ago
- ☆23May 8, 2019Updated 7 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- [ICLR 2025] SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystalline Symmetry Classification Benchmark☆28Jun 25, 2026Updated last week
- Workshop that will take you from Graph Neural Networks (GNNs) to Transformers, architectures which have led to numerous breakthrough achi…☆12Sep 11, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with we…☆63Mar 7, 2023Updated 3 years ago
- Predicting molecular structure from Infrared (IR) Spectra☆31Jun 6, 2024Updated 2 years ago
- Drug discovery project by making use of the Tox-21 dataset.☆22Apr 27, 2023Updated 3 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆24Jun 25, 2026Updated last week
- A fully differentiable set autoencoder☆17Apr 3, 2024Updated 2 years ago
- ☆23Oct 2, 2024Updated last year
- ☆23Jul 25, 2024Updated last year
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 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.
- ☆32Apr 23, 2026Updated 2 months ago
- ☆22Mar 26, 2025Updated last year
- Optimising chemical reactions using machine learning☆150Sep 3, 2024Updated last year
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆32Oct 17, 2023Updated 2 years ago
- ☆11Apr 17, 2025Updated last year
- ☆20Oct 6, 2025Updated 8 months ago
- Implementation of Materials Discovery with Extreme properties via AI-Driven Combinatorial Chemistry☆10May 8, 2024Updated 2 years ago
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆21Updated this week
- ☆16Jun 22, 2022Updated 4 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.
- CANOPUS visualization for Jupyter notebook☆20Mar 9, 2022Updated 4 years ago
- Bridge operator repo☆21Sep 17, 2025Updated 9 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 5 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe80…☆19Sep 18, 2021Updated 4 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Graph-based generative model☆26Jan 6, 2026Updated 5 months ago