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PreprintCC BY-NC-NDChemRxiv

Large language models as collaborators in molecular thermodynamics: a case study of the LLM-assisted development of SAFT-VR IMP, an equation of state for polar fluids

  • Werner A. Müller1
  • Benoit Creton1
  • Carlos Nieto-Draghi1
  • Erich A. Müller2,3
  1. 1IFP Energies nouvelles, 1 et 4 avenue de Bois-Préau, Rueil-Malmaison, France, 92852
  2. 2Department of Chemical Engineering
  3. 3Imperial College London
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Abstract

Whether large language models (LLMs) can contribute to non-trivial science, beyond summarising literature and writing routine code, is an open question. We report a case study in which an LLM (Claude) was asked to formulate, implement, verify and parameterise a new equation of state of the statistical associating fluid theory (SAFT) family. The target was a SAFT-VR variant for polar and dipolar molecules in which the segments interact through the isotropic multipolar potential (IMP) of Müller and Gelb, expressed as a temperature-dependent sum of Sutherland terms and treated with the Barker–Henderson perturbation theory of SAFT-VR Mie and SAFT-VR Sum. Over three sessions the LLM produced a stepby-step derivation, a 600-line implementation in the open-source Julia package Clapeyron.jl, a suite of 97 verification tests, a parameter-estimation pipeline applied to DIPPR data for six cyclic ethers, ketones and a sulfide, and a comparison with the group-contribution SAFT-γ

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Cite

BibTeXRIS
BibTeX
@misc{muller2026large,
  title = {{Large language models as collaborators in molecular thermodynamics: a case study of the LLM-assisted development of SAFT-VR IMP, an equation of state for polar fluids}},
  author = {Werner A. Müller and Benoit Creton and Carlos Nieto-Draghi and Erich A. Müller},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010080/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010080/v1},
  note = {CC BY-NC-ND},
}
RIS
TY  - UNPB
TI  - Large language models as collaborators in molecular thermodynamics: a case study of the LLM-assisted development of SAFT-VR IMP, an equation of state for polar fluids
AU  - Werner A. Müller
AU  - Benoit Creton
AU  - Carlos Nieto-Draghi
AU  - Erich A. Müller
PY  - 2026
DA  - 2026/10/08
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010080/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010080/v1
AB  - Whether large language models (LLMs) can contribute to non-trivial science, beyond summarising literature and writing routine code, is an open question. We report a case study in which an LLM (Claude) was asked to formulate, implement, verify and parameterise a new equation of state of the statistical associating fluid theory (SAFT) family. The target was a SAFT-VR variant for polar and dipolar molecules in which the segments interact through the isotropic multipolar potential (IMP) of Müller and Gelb, expressed as a temperature-dependent sum of Sutherland terms and treated with the Barker–Henderson perturbation theory of SAFT-VR Mie and SAFT-VR Sum. Over three sessions the LLM produced a stepby-step derivation, a 600-line implementation in the open-source Julia package Clapeyron.jl, a suite of 97 verification tests, a parameter-estimation pipeline applied to DIPPR data for six cyclic ethers, ketones and a sulfide, and a comparison with the group-contribution SAFT-γ
ER  -