Skip to content

@sustainable-processes Sustainable Reaction Engineering Group

Change the repository type filter

All

    Repositories list

    38 repositories

    • summit

      Public
      Optimising chemical reactions using machine learning
      machine-learningchemistryoptimizationneural-networksdrug-discoverybayesian-optimizationnelder-meadself-optimizationtsemosnobfit
      Jupyter Notebook
      •
      MIT License
      •25•120•6•3•Updated Sep 3, 2024Sep 3, 2024

    • MO-E-EQI

      Public
      Multi-objective Euclidian expected quantile improvement (MO-E-EQI).
      R
      •0•0•0•0•Updated Aug 8, 2024Aug 8, 2024

    • formulations_ML-DoE

      Public
      Weighted-space filling designs for liquid formulations
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Jul 12, 2024Jul 12, 2024

    • bo_mixed

      Public
      This is multi-objective Bayesian optimisation using qEHVI for reaction optimisation
      Jupyter Notebook
      •
      MIT License
      •0•1•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

    • ORDerly

      Public
      Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
      datachemical-reactionscleaning-script
      Python
      •
      MIT License
      •8•67•23•0•Updated Jun 25, 2024Jun 25, 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 Memgraph as well as modular query builder.
      Python
      •
      Apache License 2.0
      •32•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•2•0•0•Updated Apr 3, 2024Apr 3, 2024

    • protodeboronation-prediction

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

    • thermosteam

      Public
      BioSTEAM's Premier Thermodynamic Engine
      Python
      •
      Other
      •12•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
      •18•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•1•0•0•Updated Jan 14, 2024Jan 14, 2024

    • pHbot

      Public
      General "physics-informed" ML-driven pH adjustment robot
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •4•6•0•0•Updated Dec 8, 2023Dec 8, 2023

    • biosteam

      Public
      The Biorefinery Simulation and Techno-Economic Analysis Modules; Life Cycle Assessment; Chemical Process Simulation Under Uncertainty
      Python
      •
      Other
      •35•0•0•0•Updated Nov 17, 2023Nov 17, 2023

    • pint

      Public
      Operate and manipulate physical quantities in Python
      Python
      •
      Other
      •466•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•0•1•0•Updated Aug 23, 2023Aug 23, 2023

    • quantulum3

      Public
      Library for unit extraction - fork of quantulum for python3
      Python
      •
      MIT License
      •64•0•0•0•Updated Aug 7, 2023Aug 7, 2023

    • multitask

      Public
      Accelerating Bayesian reaction optimization with limited data
      Python
      •
      MIT License
      •2•8•0•0•Updated Aug 5, 2023Aug 5, 2023

    • chemprop

      Public
      Message Passing Neural Networks for Molecule Property Prediction
      Python
      •
      MIT License
      •574•0•0•0•Updated Jul 17, 2023Jul 17, 2023

    • pura

      Public
      Clean chemical data quickly
      Python
      •
      MIT License
      •3•10•7•2•Updated Jun 24, 2023Jun 24, 2023

    • Impurity-Project

      Public
      Contains developing code base for predicting impurities.
      Jupyter Notebook
      •1•5•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 Bridge Design of Experiments for Ingredient Selection" .
      R
      •
      MIT License
      •0•5•0•0•Updated Nov 15, 2022Nov 15, 2022

    • htbo_app

      Public
      Python
      •1•0•0•0•Updated Sep 24, 2022Sep 24, 2022

    • pistachio-python

      Public
      Unofficial python SDK for the Pistachio database
      pythonmachine-learningcheminformatics
      Python
      •0•2•0•0•Updated Aug 12, 2022Aug 12, 2022

    • hte-ml

      Public
      Jupyter Notebook
      •0•2•0•0•Updated Apr 4, 2022Apr 4, 2022