Aitomia: Reaction simulation in 5 minutes without human help

Truly amazing: Autonomous computational chemistry calculations done by AI are no longer a distant future; it is a vibrant present. Soon, most such computations will be done by AI.

In our demo below, the user prompts our Aitomia on the Aitomistic Hub to calculate the reaction energy and thermodynamics of Diels-Alder reaction for ethene and 1,3-butadiene. Aitomia accomplishes these calculations from scratch, even without the provided initial coordinates of the reactants and products.

The time to solution was just 5 min on a single CPU, delivering accurate geometries and energies calculated with our state-of-the-art AIQM2 model.

The same exercise took our expert team member to do in 20+ minutes from scratch by setting up manually initial xyz files for all involved species, performing, and analyzing the calculations. The results were the same, but the human cost was much higher.

This Deep Thinking mode, enabling increasingly complex autonomous computational chemistry simulations, is already enabled for selected users on the Aitomistic Hub. Autonomous simulations with Aitomia are available on Aitomistic Hub since May 11, 2025, for free for all registered users. See preprint for more information.