Publications

Selected work

ORCID: 0009-0008-6332-7162 · Google Scholar profile

0
Publications
0
Citations
0
h-index
0
i10-index

These numbers change as new citations come in — the figures above were last checked in September 2026. For the live, always-current count, see my Google Scholar profile directly.

Journal Articles
  • 2026 Journal

    Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations

    Hu, J.; Nawaz, H.; Hou, Y. F.; Chi, L.; Tong, X. Y.; Rui, Y.; Chen, Y.; Ullah, A.; Dral, P. O.

    Hu, J., Nawaz, H., and Hou, Y. F. contributed equally as co-first authors.

    Journal of Chemical Theory and Computation (JCTC), 2026 · 1 citation

    DOI ↗ PDF ↗
    • agentic AI
    • MLatom
    • AIQM
    • conformer search
Preprints
  • 2025 Preprint

    Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations

    Hu, J.; Nawaz, H.; Hou, Y. F.; Rui, Y.; Chi, L.; Chen, Y.; Ullah, A.; Dral, P. O.

    Preprint of the Aitomia paper above, later published in JCTC (2026).

    arXiv:2505.08195, 2025 · 21 citations

    arXiv ↗ DOI ↗
  • 2026 Preprint

    Science Done on a Machine by a Machine: AI Agents in Computational Chemistry

    Dral, P. O.; Nawaz, H.; Ullah, A.

    A Perspective surveying the rapid growth of agentic systems in computational chemistry.

    arXiv:2608.18508, 2026

    arXiv ↗ DOI ↗
    Cumulative growth of agentic systems for computational chemistry, 2024–2026, from the Science Done on a Machine by a Machine preprint
    Figure 1 from the preprint: cumulative number of agentic systems for computational chemistry by first public appearance (2024–2026). Aitomia and Protomia are highlighted in the original.