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Dynamic Graph Sequence Data from Simulated Neutron Reflectometry Measurements

  • Eiffert, Brett | Oak Ridge National Laboratory
  • Zhang, Chen | Oak Ridge National Laboratory
  • Doucet, Mathieu | Oak Ridge National Laboratory
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Overview

Description

This dataset comprises dynamic graph sequences derived from simulated in-situ neutron reflectometry measurements, capturing the gradual evolution of a layer structure over time. Each graph sequence represents a synthetic sample, with node features detailing the scattering vector and corresponding reflectivity measurements, while adjacency matrices have corresponding reference material parameters attached as metadata. The dataset spans multiple sets, each with a different number of sequences, offering a comprehensive basis for training models that handle dynamic input sequences with embedded physics. This dataset is particularly suited for tackling inverse problems with hidden physical states that evolve over time, challenges that are typically difficult to address using conventional iterative fitting methods.

Funding resources

DOE contract number

DE-AC05-00OR22725

Originating research organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring organization

USDOE; ORNL Laboratory Directed Research and Development (LDRD)

Details

DOI

10.13139/OLCF/2437682

Release date

September 26, 2024

Dataset

Dataset type

ND Numeric Data

Software

HDF5 and Parquet readers needed for reading the data. DGL and PyTorch are recommended for training.

Acknowledgements

Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:

This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.

Category

  • 36 MATERIALS SCIENCE

Keywords

  • reflectometry,
  • energy materials,
  • thin films