70 citations · 90 across the 7 of their papers we have counts for
7 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: from four in 2024 to seventeen in 2025 and over sixty now, surveyed here. What is delegated to these…
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…
Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials
Arif Ullah, Yuxinxin Chen, Pavlo O. Dral
The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viab…
AI-enhanced on-the-fly simulation of nonlinear time-resolved spectra
Sebastian V. Pios, Maxim F. Gelin, Arif Ullah +2
Time-resolved spectroscopy is an important tool for unraveling the minute details of structural changes of molecules of biological and technological significance. The nonlinear fem…
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou +15
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framewor…