4 papers
Science Done on a Machine by a Machine: AI Agents in Computational Chemistry
Pavlo O. Dral, Hassan Nawaz, Arif Ullah
We are witnessing an explosion of agentic systems for computational chemistry simulations: from half a dozen in 2024 to a dozen in 2025, and the current number approaches fifty, su…
A Physics-Informed Chemical Rule for Topological Materials Discovery
Xinyu Xu, Arif Ullah, Ming Yang
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidate…
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
Jinming Hu, Hassan Nawaz, Yi-Fan Hou +5
We have developed Aitomia - a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. This evolving intelligent assistant platform…
Machine learning meets Lie algebra: Enhancing quantum dynamics learning with exact trace conservation
Arif Ullah, Jeremy O. Richardson
Machine learning (ML) has emerged as a promising tool for simulating quantum dissipative dynamics. However, existing methods often struggle to enforce key physical constraints, suc…