Repositories list

• MultimodalAnalytical

  Public
  Predicting molecular structure from multimodal spectroscopic data

  Python

  •

  MIT License

  •44 forks•2525 stars•00 issues•00 pull requests•Updated Mar 9, 2026Mar 9, 2026

• rxnmapper

  Public
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsu…

  chemistrytransformerreactions+ 3

  chemistrytransformerreactionssmilesrxnatom-mapping

  Python

  •

  MIT License

  •7474 forks•365365 stars•33 issues•11 pull request•Updated Feb 13, 2026Feb 13, 2026

• clabot-config

  Public
  Config of cla-bot for the rxn4chemistry organization

  00 forks•00 stars•00 issues•00 pull requests•Updated Feb 3, 2026Feb 3, 2026

• sac-finetuning

  Public

  rxn4chemistry/sac-finetuning’s past year of commit activity
  Data processing, LLM fine-tuning and inference for SAC procedures

  00 forks•00 stars•00 issues•00 pull requests•Updated Dec 22, 2025Dec 22, 2025

• rxn4chemistry

  Public
  Python wrapper for the IBM RXN for Chemistry API

  Python

  •

  MIT License

  •3232 forks•242242 stars•88 issues•22 pull requests•Updated Dec 10, 2025Dec 10, 2025

• rxn-onmt-models

  Public

  rxn4chemistry/rxn-onmt-models’s past year of commit activity
  Training of OpenNMT-based RXN models

  pythonutilitieschemistry+ 4

  pythonutilitieschemistrytransformersreactionsopennmtrxn

  Python

  •

  MIT License

  •33 forks•22 stars•22 issues•11 pull request•Updated Oct 29, 2025Oct 29, 2025

• rxn-reaction-preprocessing

  Public

  rxn4chemistry/rxn-reaction-preprocessing’s past year of commit activity
  Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

  processingdatachemistry+ 3

  processingdatachemistryreactionsrxnretrosynthesis

  Python

  •

  MIT License

  •00 forks•1616 stars•44 issues•00 pull requests•Updated Sep 10, 2025Sep 10, 2025

• multimodal-spectroscopic-dataset

  Public
  Code for generation and benchmarks of the Multimodal Spectroscopic Dataset

  Jupyter Notebook

  •

  MIT License

  •1212 forks•5454 stars•33 issues•00 pull requests•Updated Jun 23, 2025Jun 23, 2025

• rxn-metrics

  Public

  rxn4chemistry/rxn-metrics’s past year of commit activity
  Metrics for RXN models

  pythonutilitieschemistry+ 3

  pythonutilitieschemistrymetricsreactionsrxn

  Python

  •

  MIT License

  •00 forks•11 star•22 issues•11 pull request•Updated Feb 19, 2025Feb 19, 2025

• rxn-onmt-utils

  Public

  rxn4chemistry/rxn-onmt-utils’s past year of commit activity
  OpenNMT-related utilities

  pythonutilitiestransformer+ 2

  pythonutilitiestransformeropennmtrxn

  Python

  •

  MIT License

  •11 fork•00 stars•00 issues•11 pull request•Updated Feb 19, 2025Feb 19, 2025

• negative_learning

  Public
  Code for learning chemical reactions from negative chemical data with language models and reinforcement learning

  Python

  •

  MIT License

  •00 forks•22 stars•00 issues•00 pull requests•Updated Feb 19, 2025Feb 19, 2025

• AI4Aggregation

  Public
  Code accompanying the paper: Amino Acid Composition drives Peptide Aggregation: Predicting Aggregation for Improved Synthesis

  Python

  •

  MIT License

  •00 forks•88 stars•00 issues•00 pull requests•Updated Feb 18, 2025Feb 18, 2025

• rxnaamapper

  Public
  Reaction SMILES-AA mapping via language modelling

  Python

  •

  MIT License

  •33 forks•2929 stars•00 issues•00 pull requests•Updated Sep 11, 2024Sep 11, 2024

• rxn-chemutils

  Public
  Chemistry-related Python utilities used in the RXN universe

  pythonutilitieschemistry+ 3

  pythonutilitieschemistryutilsreactionsrxn

  Python

  •

  MIT License

  •33 forks•2525 stars•33 issues•00 pull requests•Updated Jul 18, 2024Jul 18, 2024

• sac-action-extraction

  Public
  Extraction of single-atom catalyst synthesis actions with transformers.

  Python

  •

  MIT License

  •22 forks•33 stars•00 issues•00 pull requests•Updated Jul 16, 2024Jul 16, 2024

• rxn-ir-to-structure

  Public
  Predicting molecular structure from Infrared (IR) Spectra

  Python

  •

  MIT License

  •55 forks•2929 stars•22 issues•00 pull requests•Updated Jun 6, 2024Jun 6, 2024

• nmr-to-structure

  Public
  Prediction molecular structure from NMR spectra

  Python

  •

  MIT License

  •88 forks•4444 stars•22 issues•11 pull request•Updated Mar 19, 2024Mar 19, 2024

• rxn-neb

  Public
  Implementation of NEB retrosynthesis

  Python

  •

  MIT License

  •00 forks•33 stars•00 issues•00 pull requests•Updated Feb 29, 2024Feb 29, 2024

• rxn-availability

  Public
  Package for streamlining compound availability checks

  Python

  •

  MIT License

  •00 forks•11 star•00 issues•00 pull requests•Updated Feb 16, 2024Feb 16, 2024

• rxn-utilities

  Public
  General Python utilities commonly used in the RXN universe

  pythonutilitiesutils+ 1

  pythonutilitiesutilsrxn

  Python

  •

  MIT License

  •00 forks•99 stars•00 issues•00 pull requests•Updated Feb 13, 2024Feb 13, 2024

• OpenNMT-py

  Public
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch

  Python

  •

  MIT License

  •2.3k2.3k forks•2626 stars•00 issues•00 pull requests•Updated Feb 9, 2024Feb 9, 2024

• rxn-models-for-polymerization

  Public
  RXN models for polymerization

  Apache License 2.0

  •00 forks•33 stars•00 issues•00 pull requests•Updated Jan 29, 2024Jan 29, 2024

• paragraph2actions

  Public
  Extraction of action sequences from experimental procedures

  Python

  •

  MIT License

  •1111 forks•4343 stars•00 issues•00 pull requests•Updated Oct 13, 2023Oct 13, 2023

• rxn-standardization

  Public
  Standardizing chemical compounds with language models

  Python

  •

  MIT License

  •00 forks•88 stars•00 issues•00 pull requests•Updated Jul 24, 2023Jul 24, 2023

• rxn_cluster_token_prompt

  Public
  Code to train high diversity retrosynthesis models with cluster token prompt

  Python

  •

  MIT License

  •33 forks•55 stars•00 issues•00 pull requests•Updated Dec 19, 2022Dec 19, 2022

• disconnection_aware_retrosynthesis

  Public
  Python

  •

  MIT License

  •33 forks•3131 stars•00 issues•00 pull requests•Updated Nov 15, 2022Nov 15, 2022

• biocatalysis-model

  Public
  RXN for biochemical reactions

  Python

  •

  MIT License

  •1616 forks•7676 stars•33 issues•00 pull requests•Updated Oct 18, 2022Oct 18, 2022

• rxn_yields

  Public
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentat…

  Jupyter Notebook

  •

  MIT License

  •2727 forks•137137 stars•55 issues•22 pull requests•Updated Aug 5, 2022Aug 5, 2022

• rxn-models

  Public
  Open-source RXN models page

  machine-learningnatural-language-processingchemistry+ 1

  machine-learningnatural-language-processingchemistryrxn

  MIT License

  •00 forks•33 stars•00 issues•00 pull requests•Updated Jul 18, 2022Jul 18, 2022

• OChemR

  Public
  From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with well-established CNNs (Re…

  Jupyter Notebook

  •

  MIT License

  •66 forks•44 stars•00 issues•00 pull requests•Updated Jun 2, 2022Jun 2, 2022