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ColabReaction: Accelerating Transition State Searches with Machine Learning Potentials on Google Colaboratory.

Masayuki Karasawa¹, Chee Siang Leow^2,3, Hideaki Yajima^2,3

¹Department of Biotechnology, Graduate School of Agricultural and Life Sciences, The University of Tokyo, 1-1-1 Yayoi, Bunkyo-ku, Tokyo 113-8657, Japan.

Journal of Chemical Information and Modeling

|October 28, 2025

Summary

Researchers developed ColabReaction, a fast, automated method for finding transition states (TS) in chemical reactions using machine learning potentials. This accessible, open-source platform speeds up reaction pathway exploration for chemists and students.

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Area of Science:

Computational Chemistry
Chemical Dynamics
Machine Learning Applications

Background:

Transition state (TS) identification is crucial for understanding reaction mechanisms.
Traditional quantum mechanical (QM) methods for TS searches are computationally intensive and time-consuming.
Accessibility to computational chemistry tools is often limited for experimental researchers and students.

Purpose of the Study:

To develop a rapid and automated method for searching transition states (TS) in chemical reactions.
To enhance accessibility of TS search methods through a cloud-based platform.
To provide a user-friendly interface for reaction pathway exploration and mechanistic analysis.

Main Methods:

Combined the double-ended method, Direct MaxFlux (DMF), with machine learning (ML) potentials for TS searching.
Implemented the method on Google Colaboratory (Colab) utilizing cloud-based GPU resources.
Developed a modified panel-based graphical user interface (GUI) for web-based TS searches.

Main Results:

Achieved approximately 2 orders of magnitude speedup compared to conventional QM scan-based approaches.
Successfully located TS structures typically within 10 minutes.
Created an open-source, cost-free, and user-friendly platform named ColabReaction.

Conclusions:

ColabReaction offers a significant acceleration in TS identification for chemical reactions.
The platform democratizes access to advanced computational chemistry tools for a wider audience.
ColabReaction facilitates efficient reaction pathway exploration and mechanistic studies, particularly for those new to computational chemistry.