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Abin Shakya on Muck Rack

Abin Shakya

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Articles

A structured dataset of polymers in molecular dynamics simulations extracted by LLM-assisted text mining

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By Shubhadeep Nag, Bijaya B. Karki, Yaxin An, Ashim Paudel, Abin Shakya
| Nature Verified
Abstract Molecular dynamics (MD) simulations are widely used to study polymer behavior, yet the resulting simulation data remain scattered across the literature and are rarely available in standardized, machine-readable formats. To address this gap, we present a curated dataset of polymer MD simulations reported in peer-reviewed publications from 1995–2025 using large language model (LLM)-assisted extraction followed by expert curation.
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