Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Scientific machine learning benchmarks

Journal Article · · Nature Reviews Physics

Deep learning has transformed the use of machine learning technologies for the analysis of large experimental datasets. In science, such datasets are typically generated by large-scale experimental facilities, and machine learning focuses on the identification of patterns, trends and anomalies to extract meaningful scientific insights from the data. In upcoming experimental facilities, such as the Extreme Photonics Application Centre (EPAC) in the UK or the international Square Kilometre Array (SKA), the rate of data generation and the scale of data volumes will increasingly require the use of more automated data analysis. Furthermore, at present, identifying the most appropriate machine learning algorithm for the analysis of any given scientific dataset is a challenge due to the potential applicability of many different machine learning frameworks, computer architectures and machine learning models. Historically, for modelling and simulation on high-performance computing systems, these issues have been addressed through benchmarking computer applications, algorithms and architectures. Extending such a benchmarking approach and identifying metrics for the application of machine learning methods to open, curated scientific datasets is a new challenge for both scientists and computer scientists. Here, we introduce the concept of machine learning benchmarks for science and review existing approaches. As an example, we describe the SciMLBench suite of scientific machine learning benchmarks.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1877481
Journal Information:
Nature Reviews Physics, Journal Name: Nature Reviews Physics Journal Issue: 6 Vol. 4; ISSN 2522-5820
Publisher:
Springer NatureCopyright Statement
Country of Publication:
United States
Language:
English

References (13)

Machine Learning Classifiers for Surface Crack Detection in Fracture Experiments journal November 2021
Physics-informed neural networks: A deep learning framework for solving forward and inverse problems involving nonlinear partial differential equations journal February 2019
Improving electron micrograph signal-to-noise with an atrous convolutional encoder-decoder journal July 2019
WeatherBench: A Benchmark Data Set for Data‐Driven Weather Forecasting journal November 2020
‘It will change everything’: DeepMind’s AI makes gigantic leap in solving protein structures journal November 2020
Highly accurate protein structure prediction with AlphaFold journal July 2021
The FAIR Guiding Principles for scientific data management and stewardship journal March 2016
Interpretable, calibrated neural networks for analysis and understanding of inelastic neutron scattering data journal April 2021
Benchmarking and scalability of machine-learning methods for photometric redshift estimation journal May 2021
Surrogate models based on machine learning methods for parameter estimation of left ventricular myocardium journal January 2021
Machine learning and big scientific data
  • Hey, Tony; Butler, Keith; Jackson, Sam
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 378, Issue 2166 https://doi.org/10.1098/rsta.2019.0054
journal January 2020
RLBench: The Robot Learning Benchmark & Learning Environment journal April 2020
ImageNet classification with deep convolutional neural networks journal May 2017

Similar Records

An MLCommons Scientific Benchmarks Ontology
Journal Article · Wed Nov 05 23:00:00 EST 2025 · No journal information · OSTI ID:3004873

FastML Science Benchmarks: Accelerating Real-Time Scientific Edge Machine Learning
Conference · Sat Jul 16 00:00:00 EDT 2022 · OSTI ID:1886024

Benchmarking for AI for Science
Book · Sat Apr 01 00:00:00 EDT 2023 · OSTI ID:2282952