Sustainable Reaction Engineering Group

summit

Optimising chemical reactions using machine learning

ORDerly

Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)

pura

Clean chemical data quickly

multitask

Accelerating Bayesian reaction optimization with limited data

protodeboronation-prediction

Algorithmic prediction of protodeboronation rate with pH (published!)

pHbot

General "physics-informed" ML-driven pH adjustment robot

Impurity-Project

Contains developing code base for predicting impurities.

PEEGO

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" .

chemical-parameter-sharing

A meta learning approach to reaction condition prediction using the implications of named reactions

hte-ml

pistachio-python

Unofficial python SDK for the Pistachio database

bo_mixed

This is multi-objective Bayesian optimisation using qEHVI for reaction optimisation

formulations-prep

Automated viscous liquid handling with the Opentrons OT-2 and gravimetric analysis to prepare liquid formulations

Bioindustrial-Park

BioSTEAM's Premier Repository for Biorefinery Models and Results

chemprop

Message Passing Neural Networks for Molecule Property Prediction

formulations_ML-DoE

Weighted-space filling designs for liquid formulations

htbo_app

thermopyl

Tools for ThermoML parsing

biosteam

The Biorefinery Simulation and Techno-Economic Analysis Modules; Life Cycle Assessment; Chemical Process Simulation Under Uncertainty

chemical-reviews

deep_gamma

gqlalchemy

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.

ml_saft

MO-E-EQI

Multi-objective Euclidian expected quantile improvement (MO-E-EQI).

pint

Operate and manipulate physical quantities in Python

python-autocite

Automatically generate citations from URLs

quantulum3

Library for unit extraction - fork of quantulum for python3

stability-computer-vision

Computer vision for phase stability detection of liquid formulations

thermosteam

BioSTEAM's Premier Thermodynamic Engine

UDM

Using UDM for closed loop solvent prediction