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    • ontology

      Public
      A collection of useful ontologies
      MIT License
      0000Updated Nov 23, 2024Nov 23, 2024
    • summit

      Public
      Optimising chemical reactions using machine learning
      Jupyter Notebook
      MIT License
      2612484Updated Sep 3, 2024Sep 3, 2024
    • MO-E-EQI

      Public
      Multi-objective Euclidian expected quantile improvement (MO-E-EQI).
      R
      0000Updated Aug 8, 2024Aug 8, 2024
    • Weighted-space filling designs for liquid formulations
      Jupyter Notebook
      MIT License
      0000Updated Jul 12, 2024Jul 12, 2024
    • bo_mixed

      Public
      This is multi-objective Bayesian optimisation using qEHVI for reaction optimisation
      Jupyter Notebook
      MIT License
      0200Updated Jul 4, 2024Jul 4, 2024
    • ml_saft

      Public
      Jupyter Notebook
      MIT License
      0000Updated Jun 26, 2024Jun 26, 2024
    • ORDerly

      Public
      Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
      Python
      MIT License
      872230Updated Jun 25, 2024Jun 25, 2024
    • Jupyter Notebook
      0000Updated May 13, 2024May 13, 2024
    • 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
      32000Updated May 13, 2024May 13, 2024
    • UDM

      Public
      Using UDM for closed loop solvent prediction
      Jupyter Notebook
      0000Updated Apr 21, 2024Apr 21, 2024
    • A meta learning approach to reaction condition prediction using the implications of named reactions
      Jupyter Notebook
      MIT License
      0200Updated Apr 3, 2024Apr 3, 2024
    • Algorithmic prediction of protodeboronation rate with pH (published!)
      Jupyter Notebook
      MIT License
      0700Updated Mar 30, 2024Mar 30, 2024
    • BioSTEAM's Premier Thermodynamic Engine
      Python
      Other
      12000Updated Feb 22, 2024Feb 22, 2024
    • BioSTEAM's Premier Repository for Biorefinery Models and Results
      Jupyter Notebook
      MIT License
      17000Updated Jan 31, 2024Jan 31, 2024
    • Automated viscous liquid handling with the Opentrons OT-2 and gravimetric analysis to prepare liquid formulations
      Jupyter Notebook
      2100Updated Jan 14, 2024Jan 14, 2024
    • pHbot

      Public
      General "physics-informed" ML-driven pH adjustment robot
      Jupyter Notebook
      GNU General Public License v3.0
      4600Updated 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
      36000Updated Nov 17, 2023Nov 17, 2023
    • pint

      Public
      Operate and manipulate physical quantities in Python
      Python
      Other
      474000Updated Oct 20, 2023Oct 20, 2023
    • Automatically generate citations from URLs
      Python
      MIT License
      15000Updated Oct 5, 2023Oct 5, 2023
    • Computer vision for phase stability detection of liquid formulations
      Python
      2000Updated Sep 12, 2023Sep 12, 2023
    • Jupyter Notebook
      0010Updated Aug 23, 2023Aug 23, 2023
    • Library for unit extraction - fork of quantulum for python3
      Python
      MIT License
      65000Updated Aug 7, 2023Aug 7, 2023
    • multitask

      Public
      Accelerating Bayesian reaction optimization with limited data
      Python
      MIT License
      3800Updated Aug 5, 2023Aug 5, 2023
    • chemprop

      Public
      Message Passing Neural Networks for Molecule Property Prediction
      Python
      MIT License
      596000Updated Jul 17, 2023Jul 17, 2023
    • pura

      Public
      Clean chemical data quickly
      Python
      MIT License
      31072Updated Jun 24, 2023Jun 24, 2023
    • Contains developing code base for predicting impurities.
      Jupyter Notebook
      1501Updated May 26, 2023May 26, 2023
    • thermopyl

      Public
      Tools for ThermoML parsing
      Python
      GNU General Public License v2.0
      7000Updated 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
      0500Updated Nov 15, 2022Nov 15, 2022
    • htbo_app

      Public
      Python
      1000Updated Sep 24, 2022Sep 24, 2022
    • Unofficial python SDK for the Pistachio database
      Python
      0200Updated Aug 12, 2022Aug 12, 2022