HamidgLUSE

nougat

Implementation of Nougat Neural Optical Understanding for Academic Documents

rdkit

The official sources for the RDKit library

lmfit-py

Non-Linear Least Squares Minimization, with flexible Parameter settings, based on scipy.optimize, and with many additional classes and methods for curve fitting.

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

smt

Surrogate Modeling Toolbox

rsome

Robust Stochastic Optimization Made Easy

biosteam

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

OPERA

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

OPERA

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

Model-Predictive-Control-Implementation-in-Python-1

Here, we post the codes that implement the Model Predictive Controller (MPC) for linear systems.

ThermofluidStream

The DLR Thermofluid Stream Library

watertap

The WaterTAP development repository

TRANSFORM-Library

A Modelica based library for modeling thermal hydraulic energy systems and other multi-physics systems

essentials-ChEng

A repository with examples on essential knowledge of chemical engineering.

Chemical

Modelica Library of Chemical and Electrochemical Processes

Eunomia

Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts

Activated-Sludge-Models

PharmaPy

A numerical platform for the digital design of pharmaceutical processes

Anaerobic-Digestion-Models

opyrability

Python-based Process Operability Package

Mathematical-Optimization

Mathematical programming (a.k.a. optimization) examples solved with Pyomo (Python)

Hybrid-modeling-of-bioreactor-with-LSTM

Deep hybrid modeling of bioreactor cell culture data using Long Short-Term Memory (LSTM) networks combined with first principles equations

Automated-shape-and-process-parameter-optimization

pseudobatch

The Pseudobatch transformation is a method to easy analysis of measurement from a fed-batch fermentation process. After transformation, the data can be analysed as if it was obtained from a batch fermentation process. The Pseudobatch transformation is especially useful for fed-batch processes where samples where drawn from the bioreactor.

ChemEQL

Developing ChemEQL

solubility_web_App_partI

As part of the solubility app development, this notebook was used to select and train machine learning model

YeastFermentation

Automation and Control of Yeast fermentation, course exercise in Python

pydex

An open-source package for optimal continuous experiment design.

anaerobic-bioreactor

Anaerobic bioreactor

Water-Solubility-Web-App-Part-II