Our Aitomia Framework Is Published in JCTC

You may have followed the rapid evolution of our agentic systems for computational chemistry — from Aitomia, first publicly available online on May 11, 2025, to the latest versions of Protomia (2.4.2, now live on the Aitomistic Hub, https://aitomistic.com/protomia ). We're pleased to share that our first agentic framework, Aitomia, is now formally published, after more than a year as a preprint:

Jinming Hu, Hassan Nawaz, Yi-Fan Hou, Lijie Chi, Xin-Yu Tong, Yuting Rui, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral. Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations. J. Chem. Theory Comput. 2026. DOI: http://doi.org/10.1021/acs.jctc.6c00591 · Preprint: ChemRxiv · arXiv:2505.08195

Aitomia is open-sourced under the Apache License 2.0 at https://github.com/dralgroup/aitomia so the framework behind the paper is fully transparent and reproducible for anyone who wants to study, cite, or extend it.

Aitomia proved what agentic computational chemistry could be — and that vision now drives Protomia, an entirely new Aitomistic system and the modern, ready-to-use answer to agentic chemistry. It's an online workbench where you can ask questions, run calculations, monitor jobs, inspect results, and turn them into reports and papers — all from your browser, with nothing to install. It runs on the Aitomistic Hub, the smoothest way to experience AI-driven chemistry.

Read the paper to see where it started; open Protomia to see where it's going.