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

Upcoming Events
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.
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.
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.
Featured Publications Using MATLAB
- A First Look at Coding in Chemistry: Solving Problems Using MATLAB, Tamas Bansagi, Royal Society of Chemistry
- Protein NMR assignment by isotope pattern recognition, Rasulov et al., Science Advances
MATLAB Community Toolboxes for Chemistry
- EasySpin – EPR Spectrum Simulation
- SpinDynamics – Spinach