The Deep View: AI for Good … Computational Chemistry

Posted on April 29, 2025 by michelleclarke2015
AI for Good: Computational Chemistry Source: Unsplash

If you combine vinegar and baking soda, you will have accomplished two things. One, you’ve made a fun, explosive mess. And two, you’ve witnessed a chemical reaction, that vital process wherein substances (or reactants) are transformed into new and different substances. Such reactions are a vital component of technological innovation. When you’re dealing with chemical reactions, there’s a point called the transition state, which is the point at which the reaction must occur. Understanding the details around the transition state is a vital step for researchers working to create the kind of conditions that will produce a desired reaction. 

What happened: Researchers at MIT recently designed a machine learning algorithm that is able to, with a high degree of accuracy, predict those transition states. And it does so in less than a second. Since transition states, well, transition, very quickly, they’re almost impossible to observe experimentally.

The other option is to calculate the structures of those states based on quantum chemistry, a process that requires tons of computing power and could take days. The model, React-OT, overcomes these challenges. Trained on a dataset of around 9,000 chemical reactions, the algorithm was tuned to make a series of guesses leading up to its final prediction. The researchers said that they were able to keep these guess-steps to around five, which takes about half a second. The model performed with a high degree of accuracy on reactants within the dataset, as well as reactions that it had not been trained on. 

“To quickly predict transition state structures is key to all chemical understanding,” Markus Reiher, a professor of theoretical chemistry at ETH Zurich, told MIT. Reiher was not involved in the study. “The new approach presented in the paper could very much accelerate our search and optimization processes, bringing us faster to our final result. As a consequence, also less energy will be consumed in these high-performance computing campaigns. Any progress that accelerates this optimization benefits all sorts of computational chemical research.”
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About michelleclarke2015

Life event that changes all: Horse riding accident in Zimbabwe in 1993, a fractured skull et al including bipolar anxiety, chronic fatigue …. co-morbidities (Nietzche 'He who has the reason why can deal with any how' details my health history from 1993 to date). 17th 2017 August operation for breast cancer (no indications just an appointment came from BreastCheck through the Post). Trinity College Dublin Business Economics and Social Studies (but no degree) 1997-2003; UCD 1997/1998 night classes) essays, projects, writings. Trinity Horizon Programme 1997/98 (Centre for Women Studies Trinity College Dublin/St. Patrick's Foundation (Professor McKeon) EU Horizon funded: research study of 15 women (I was one of this group and it became the cornerstone of my journey to now 2017) over 9 mth period diagnosed with depression and their reintegration into society, with special emphasis on work, arts, further education; Notes from time at Trinity Horizon Project 1997/98; Articles written for Irishhealth.com 2003/2004; St Patricks Foundation monthly lecture notes for a specific period in time; Selection of Poetry including poems written by people I know; Quotations 1998-2017; other writings mainly with theme of social justice under the heading Citizen Journalism Ireland. Letters written to friends about life in Zimbabwe; Family history including Michael Comyn KC, my grandfather, my grandmother's family, the O'Donnellan ffrench Blake-Forsters; Moral wrong: An acrimonious divorce but the real injustice was the Catholic Church granting an annulment – you can read it and make your own judgment, I have mine. Topics I have written about include annual Brain Awareness week, Mashonaland Irish Associataion in Zimbabwe, Suicide (a life sentence to those left behind); Nostalgia: Tara Hill, Co. Meath.
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