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@ARTICLE{DiNapoli:1024477,
      author       = {Di Napoli, Edoardo and Wu, Xinzhe and Bornhake, Thomas and
                      Kowalski, Piotr M.},
      title        = {{C}omputing formation enthalpies through an explainable
                      machine learning method: the case of lanthanide
                      orthophosphates solid solutions},
      journal      = {Frontiers in applied mathematics and statistics},
      volume       = {10},
      issn         = {2297-4687},
      address      = {Lausanne},
      publisher    = {Frontiers Media},
      reportid     = {FZJ-2024-02198},
      pages        = {1355726},
      year         = {2024},
      abstract     = {In the last decade, the use of AI in Condensed Matter
                      physics has seen a steep increase in the number of problems
                      tackled and methods employed. A number of distinct Machine
                      Learning approaches have been employed in many different
                      topics; from prediction of material properties to
                      computation of Density Functional Theory potentials and
                      inter-atomic force fields. In many cases, the result is a
                      surrogate model which returns promising predictions but is
                      opaque on the inner mechanisms of its success. On the other
                      hand, the typical practitioner looks for answers that are
                      explainable and provide a clear insight into the mechanisms
                      governing a physical phenomena. In this study, we describe a
                      proposal to use a sophisticated combination of traditional
                      Machine Learning methods to obtain an explainable model that
                      outputs an explicit functional formulation for the material
                      property of interest. We demonstrate the effectiveness of
                      our methodology in deriving a new highly accurate expression
                      for the enthalpy of formation of solid solutions of
                      lanthanide orthophosphates.},
      cin          = {JSC},
      ddc          = {510},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511) / Simulation and Data
                      Laboratory Quantum Materials (SDLQM) (SDLQM)},
      pid          = {G:(DE-HGF)POF4-5111 / G:(DE-Juel1)SDLQM},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001202191300001},
      doi          = {10.3389/fams.2024.1355726},
      url          = {https://juser.fz-juelich.de/record/1024477},
}