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PreprintCC BYChemRxiv

Reinterpreting Simulation Results for New Materials Applications with a Large Language Model

  • Jihan Kim1,2
  1. 1Department of Chemical and Biomolecular Engineering
  2. 2Korea Advanced Institute of Science and Technology
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Abstract

In materials discovery, computational results generated for one application may retain value for deciding what to investigate next. Here we use a large language model to reinterpret archived adsorption calculations in the context of framework chemistry and pore structure across three metal–organic framework case studies. Xenon affinity directly guided Xe/Kr selection, while dilute-limit methane affinity transferred more effectively than finite-pressure uptake. We then asked whether archived results could suggest new applications without a predefined target. CO2 results prompted four separation directions, CO2/N2, CO2/CH4, C2H2/CO2, and C2H6/CO2, none of which was recovered when the same materials lacked the archived CO2 information. Nine of 15 CO2-informed material–application pairs ranked in the top quarter of corresponding classical screening distributions. Archived simulations can therefore guide what to investigate next, from selecting materials for a known target to opening a new application.

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Cite

BibTeXRIS
BibTeX
@misc{kim2026reinterpreting,
  title = {{Reinterpreting Simulation Results for New Materials Applications with a Large Language Model}},
  author = {Jihan Kim},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15009527/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009527/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Reinterpreting Simulation Results for New Materials Applications with a Large Language Model
AU  - Jihan Kim
PY  - 2026
DA  - 2026/09/28
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009527/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009527/v1
AB  - In materials discovery, computational results generated for one application may retain value for deciding what to investigate next. Here we use a large language model to reinterpret archived adsorption calculations in the context of framework chemistry and pore structure across three metal–organic framework case studies. Xenon affinity directly guided Xe/Kr selection, while dilute-limit methane affinity transferred more effectively than finite-pressure uptake. We then asked whether archived results could suggest new applications without a predefined target. CO2 results prompted four separation directions, CO2/N2, CO2/CH4, C2H2/CO2, and C2H6/CO2, none of which was recovered when the same materials lacked the archived CO2 information. Nine of 15 CO2-informed material–application pairs ranked in the top quarter of corresponding classical screening distributions. Archived simulations can therefore guide what to investigate next, from selecting materials for a known target to opening a new application.
ER  -