Source data for “Learning when to use physical relationships in descriptor-based tabular machine learning”

ScienceDB

Abstract

This dataset contains the source data of the article “Learning when to use physical relationships in descriptor-based tabular machine learning” (AI for Science). The study compares Direct, Physics-only, Residual-only, Ordinary stacking, PhysResStack and PhysicsGate models on 16 target–route endpoints from four published benchmarks of solid-state ionic conductors, thermoelectric materials, liquid metal batteries and photovoltaic devices. The deposit provides the seed-level evaluation metrics (Data S2), split identifiers (Data S1) and the values plotted in Figures 2–5 and S1–S3. Raw third-party datasets are not redistributed; their sources are listed in Table S1 of the Supplementary Information.

Authors 10

1. Han Zhou Aachen

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Forschungszentrum Jülich

   RWTH Aachen University

2. Shiwen Wang Aachen

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Forschungszentrum Jülich

   RWTH Aachen University

3. Mengni Huo Aachen

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Forschungszentrum Jülich

   RWTH Aachen University

4. Zhongyou Peng

   Nanchang University

   Affiliation as printed

   Nanchang University

5. Licheng Tan

   Nanchang University

   Affiliation as printed

   Nanchang University

6. Bor Yann Liaw

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich

   High Power Research Laboratory

7. Hermann Tempel

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich

8. Shicheng Yu

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich

9. Yiwang Chen

   Nanchang University · Gannan Normal University

   Affiliation as printed

   Nanchang University

   Gannan Normal University

10. Rüdiger-A. Eichel Aachen

    Forschungszentrum Jülich · RWTH Aachen University

    Affiliation as printed

    Forschungszentrum Jülich

    RWTH Aachen University