Chemistry

MATLAB and Simulink for Chemistry

Analyze, visualize, and build predictive models for chemical data

MATLAB and Simulink enable you to acquire, process, and analyze experimental data and automate the generation of simulated datasets. You can use MATLAB to visualize and process large-scale data. You can also develop predictive models for molecular and material structures and properties using machine learning and deep learning methods.

With MATLAB and Simulink, you can:

  • Simulate and fit various types of spectroscopy data using numerical analysis and visualization
  • Develop machine learning and deep learning models to predict molecular and material properties (structure, reactivity, and spectroscopic behavior)
  • Develop computational workflows to model complex chemical systems and obtain analytical or numerical solutions 
  • Teach and assess chemistry-focused programming skills at all levels of education
Word cloud featuring terms related to tools and concepts for modern research in chemistry.

Upcoming Events

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MATLAB-RDKit: Cheminformatics and AI-Driven Molecular Discovery

July 16, 2025

Explore how you can use MATLAB-RDKit to import, visualize, and analyze molecular data while leveraging AI and machine learning.

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MATLAB for Chemistry Graduates: Boost Your Industry-Ready Skills

August 6, 2025

Learn how MATLAB can enhance your industry-ready skills as a chemistry graduate in this informative webinar.

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ACS Fall 2025

August 17–21, 2025

Discover MATLAB for chemistry by visiting the MathWorks booth, joining our quantum symposium, and participating in a hands-on MATLAB workshop.

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MATLAB Community Toolboxes for Chemistry