9 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…
Quantum-inspired Chemical Rule for Discovering Topological Materials
Xinyu Xu, Rajibul Islam, Ghulam Hussain +5
Topological materials exhibit unique electronic structures that underpin both fundamental quantum phenomena and next-generation technologies, yet their discovery remains constraine…
Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine Learning
Jakub Martinka, Mahesh Kumar Sit, Pavlo O. Dral +1
Surface hopping (SH) methods are typically employed to simulate ultrafast nonadiabatic processes, but long timescales often remain beyond their reach. To address this, accelerated…
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…
Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space
Fuchun Ge, Yuxinxin Chen, Pavlo O. Dral
Molecular dynamics (MD) is a powerful tool for exploring the behavior of atomistic systems, but its reliance on sequential numerical integration limits simulation efficiency. We pr…
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
Jakub Martinka, MikoÅaj Martyka, Biman Medhi +2
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping s…