activity
20232026
most citedMLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows

70 citations · 90 across the 7 of their papers we have counts for

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Showing 2026Show all

2 papers · 1 filter

physics.chem-ph2026

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…

cond-mat.mtrl-sci2026

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…