16.3 C
Monday, June 5, 2023
HomeScienceDeveloping a Machine Learning Model to Identify Novel Compounds in the Fight...

Developing a Machine Learning Model to Identify Novel Compounds in the Fight Against Global Warming


credit: ACS Sustainable Chemistry and Engineering (2022). DOI: 10.1021/acssuschemeng.2c05985

Of all the greenhouse gases, carbon dioxide is the largest contributor to global warming. If we don’t take action by the year 2100, according to the Intergovernmental Panel on Climate Change, the average temperature of our world will rise by about 34 degrees Fahrenheit. Find effective ways to capture and store carbon monoxide2 It’s been a challenge for researchers and industries focused on combating global warming, and Amir Parati Varimani is working to change that.

“Machine learning models hold promise for discovering new compounds or chemicals to combat global warming,” explains Barati Varimani, assistant professor of mechanical engineering at Carnegie Mellon University. “Machine learning models can achieve accurate and efficient virtual carbon dioxide screening2 Candidates for storage and may generate preferred compounds that did not exist before.”

Barati Farimani has made a breakthrough by using machine learning to identify ionic liquid molecules. Ionic liquids (ILs) are families of molten salt that remain in a liquid state at room temperature, have high chemical stability and a high carbon dioxide content2 solubility, making them ideal candidates for CO2 storage. The mixture of ions largely determines the properties of ILs. However, such aggregation possibilities of cations and anions make it very difficult to exhaust the design space of ILs for effective CO.2 Storage through traditional experiences.

Machine learning is often used in drug discovery to create so-called molecular fingerprints along with graph neural networks (GNNs) that treat molecules as graphs and use a matrix to identify molecular bonds and related properties. For the first time, Barati Farimani has developed both fingerprint-based ML models and GNNs capable of predicting CO2 absorption in ionic liquids.

“Our GNN method achieves outstanding CO prediction accuracy2 “Solubility in ionic liquids,” says Barati Varimani. “Unlike previous ML methods that relied on handcrafted features, GNN directly learns features from molecular diagrams.”

Understanding how machine learning models make decisions is just as important as the molecular properties that define them. This interpretation provides researchers with insight into how molecule structure affects the properties of ionic liquids from a data-driven perspective. For example, Barati Farmimani’s team has found that molecular fragments that physically interact with carbon dioxide2 Less important than those that have a chemical reaction. In addition, those with less hydrogen bound to nitrogen could be more apt at formalizing a stable chemical reaction with carbon dioxide2.

These results have been published in ACS Sustainable Chemistry and Engineeringwill enable researchers to advise on the design of novel and efficient carbon dioxide ionic liquids2 storage in the future.

more information:
Yue Jian et al, Predicting CO adsorption in ionic liquids using molecular descriptors and interpretable graph neural networks, ACS Sustainable Chemistry and Engineering (2022). DOI: 10.1021/acssuschemeng.2c05985

Provided by the Carnegie Mellon University Department of Mechanical Engineering

the quote: Machine Learning Model to Identify New Compounds to Fight Global Warming (2023, April 18) Retrieved April 18, 2023 from https://phys.org/news/2023-04-machine-compounds-global.html

This document is subject to copyright. Apart from any fair dealing for the purpose of private study or research, no part may be reproduced without written permission. The content is provided for informational purposes only.

The author of what'snew2day.com is dedicated to keeping you up-to-date on the latest news and information.

Latest stories