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@MACServia MACServia released this 23 Feb 15:08
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v0.1.0
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The Simplest Mechanism Builder Algorithm (SiMBA) is an automated microkinetic model discovery tool designed to construct reaction mechanisms directly from experimental data. SiMBA streamlines the traditionally labor-intensive process of mechanism development by automating the generation and evaluation of possible reaction pathways.

Key Features:

  • Automated Mechanism Generation: SiMBA analyzes experimental data to propose plausible reaction mechanisms without prior assumptions.

  • Parameter Estimation: The tool estimates kinetic parameters for the proposed mechanisms, ensuring consistency with the provided data.

  • Model Selection: SiMBA evaluates and ranks generated mechanisms based on their fit to the experimental data, aiding in the identification of the most probable reaction pathways.

Installation:

To install SiMBA, clone the repository from GitHub:

$ git clone https://github.com/OptiMaL-PSE-Lab/auto_react_mech_construct
$ cd auto_react_mech_construct

Usage:

SiMBA can be applied to various chemical systems. The repository includes example scripts for different reactions, such as aldol condensation and fructose to HMF conversion. Users can adapt these scripts to their specific datasets and research needs.

License:

This project is licensed under the Apache-2.0 License.

For more information and detailed documentation, please refer to the GitHub repository.

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