Skip to content

@sustainable-processes Sustainable Reaction Engineering Group

Change the repository type filter

All

    Repositories list

    41 repositories

    • KG4DT

      Public
      A knowledge graph framework for digital twin.
      JavaScript
      •
      Other
      •0•1•0•0•Updated Feb 22, 2026Feb 22, 2026

    • TAiGER

      Public
      Automated process model generation for digital twins
      Python
      •
      MIT License
      •0•1•0•0•Updated Nov 25, 2025Nov 25, 2025

    • ontology

      Public
      A collection of useful ontologies
      Python
      •
      MIT License
      •0•0•0•0•Updated Aug 4, 2025Aug 4, 2025

    • ORDerly

      Public
      Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
      datachemical-reactionscleaning-script
      datachemical-reactionscleaning-script
      Python
      •
      MIT License
      •12•124•24•0•Updated Jul 14, 2025Jul 14, 2025

    • pHbot

      Public
      General "physics-informed" ML-driven pH adjustment robot
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •5•6•0•0•Updated Feb 14, 2025Feb 14, 2025

    • MO-E-EQI

      Public
      Multi-objective Euclidian expected quantile improvement (MO-E-EQI).
      R
      •0•0•0•0•Updated Feb 9, 2025Feb 9, 2025

    • formulations_ML-DoE

      Public
      Weighted-space filling designs for liquid formulations
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Jan 27, 2025Jan 27, 2025

    • summit

      Public
      Optimising chemical reactions using machine learning
      machine-learningchemistryoptimization
      machine-learningchemistryoptimizationneural-networksdrug-discoverybayesian-optimizationnelder-meadself-optimizationtsemosnobfit
      Jupyter Notebook
      •
      MIT License
      •31•141•8•4•Updated Sep 3, 2024Sep 3, 2024

    • bo_mixed

      Public
      This is multi-objective Bayesian optimisation using qEHVI for reaction optimisation
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated Jul 4, 2024Jul 4, 2024

    • ml_saft

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Jun 26, 2024Jun 26, 2024

    • chemical-reviews

      Public
      Jupyter Notebook
      •0•0•0•0•Updated May 13, 2024May 13, 2024

    • gqlalchemy

      Public
      GQLAlchemy is a library developed with the purpose of assisting in writing and running queries on Memgraph. GQLAlchemy supports high-level connection to Memgrap…
      Python
      •
      Apache License 2.0
      •45•0•0•0•Updated May 13, 2024May 13, 2024

    • UDM

      Public
      Using UDM for closed loop solvent prediction
      Jupyter Notebook
      •0•0•0•0•Updated Apr 21, 2024Apr 21, 2024

    • chemical-parameter-sharing

      Public
      A meta learning approach to reaction condition prediction using the implications of named reactions
      Jupyter Notebook
      •
      MIT License
      •0•3•0•0•Updated Apr 3, 2024Apr 3, 2024

    • protodeboronation-prediction

      Public
      Algorithmic prediction of protodeboronation rate with pH (published!)
      dftkinetics
      dftkinetics
      Jupyter Notebook
      •
      MIT License
      •0•7•0•0•Updated Mar 30, 2024Mar 30, 2024

    • thermosteam

      Public
      BioSTEAM's Premier Thermodynamic Engine
      Python
      •
      Other
      •14•0•0•0•Updated Feb 22, 2024Feb 22, 2024

    • Bioindustrial-Park

      Public
      BioSTEAM's Premier Repository for Biorefinery Models and Results
      Jupyter Notebook
      •
      MIT License
      •25•0•0•0•Updated Jan 31, 2024Jan 31, 2024

    • formulations-prep

      Public
      Automated viscous liquid handling with the Opentrons OT-2 and gravimetric analysis to prepare liquid formulations
      Jupyter Notebook
      •2•3•0•0•Updated Jan 14, 2024Jan 14, 2024

    • biosteam

      Public
      The Biorefinery Simulation and Techno-Economic Analysis Modules; Life Cycle Assessment; Chemical Process Simulation Under Uncertainty
      Python
      •
      Other
      •53•0•0•0•Updated Nov 17, 2023Nov 17, 2023

    • pint

      Public
      Operate and manipulate physical quantities in Python
      Python
      •
      Other
      •498•0•0•0•Updated Oct 20, 2023Oct 20, 2023

    • python-autocite

      Public
      Automatically generate citations from URLs
      Python
      •
      MIT License
      •14•0•0•0•Updated Oct 5, 2023Oct 5, 2023

    • stability-computer-vision

      Public
      Computer vision for phase stability detection of liquid formulations
      Python
      •2•0•0•0•Updated Sep 12, 2023Sep 12, 2023

    • deep_gamma

      Public
      Jupyter Notebook
      •0•1•1•0•Updated Aug 23, 2023Aug 23, 2023

    • quantulum3

      Public
      Library for unit extraction - fork of quantulum for python3
      Python
      •
      MIT License
      •66•0•0•0•Updated Aug 7, 2023Aug 7, 2023

    • multitask

      Public
      Accelerating Bayesian reaction optimization with limited data
      Python
      •
      MIT License
      •3•12•0•0•Updated Aug 5, 2023Aug 5, 2023

    • chemprop

      Public
      Message Passing Neural Networks for Molecule Property Prediction
      Python
      •
      MIT License
      •723•0•0•0•Updated Jul 17, 2023Jul 17, 2023

    • pura

      Public
      Clean chemical data quickly
      Python
      •
      MIT License
      •3•13•7•2•Updated Jun 24, 2023Jun 24, 2023

    • Impurity-Project

      Public
      Contains developing code base for predicting impurities.
      Jupyter Notebook
      •1•7•0•1•Updated May 26, 2023May 26, 2023

    • thermopyl

      Public
      Tools for ThermoML parsing
      Python
      •
      GNU General Public License v2.0
      •7•0•0•0•Updated Nov 22, 2022Nov 22, 2022

    • PEEGO

      Public
      Point Exchange Efficient Global Optimisation (PEEGO) algorithm. This repository is associated to the paper "Computer-aided Design of Formulated Products: a Brid…
      R
      •
      MIT License
      •0•6•0•0•Updated Nov 15, 2022Nov 15, 2022