Scientific data

  • Article
    | Open Access

    Recovery of underlying governing laws or equations describing the evolution of complex systems from data can be challenging if dataset is damaged or incomplete. The authors propose a learning approach which allows to discover governing partial differential equations from scarce and noisy data.

    • Zhao Chen
    • , Yang Liu
    •  & Hao Sun
  • Article
    | Open Access

    During geomagnetic substorms, the energy accumulated from solar wind is abruptly transported to ionosphere. Here, the authors show application of community detection on the time-varying networks constructed from all magnetometers collaborating with the SuperMAG initiative.

    • L. Orr
    • , S. C. Chapman
    •  & W. Guo
  • Article
    | Open Access

    The process of thin sheet crumpling is characterized by high complexity due to an infinite number of possible configurations. Andrejevic et al. show that ordered behavior can emerge in crumpled sheets, and uncover the correspondence between crumpling and fragmentation processes.

    • Jovana Andrejevic
    • , Lisa M. Lee
    •  & Chris H. Rycroft
  • Article
    | Open Access

    The Tafel slope in electrochemical catalysis is usually determined from experimental data and remains error-prone. Here, the authors develop a Bayesian approach for Tafel slope quantification, and apply it to study the prevalence of certain "cardinal" Tafel slopes in the electrochemical CO2 reduction literature.

    • Aditya M. Limaye
    • , Joy S. Zeng
    •  & Karthish Manthiram
  • Article
    | Open Access

    Accurate cell detection in dense bacterial biofilms is challenging. Here, the authors report an image analysis pipeline that is able to accurately segment and classify single bacterial cells in 3D fluorescence images: Bacterial Cell Morphometry 3D (BCM3D).

    • Mingxing Zhang
    • , Ji Zhang
    •  & Andreas Gahlmann
  • Article
    | Open Access

    The success of machine learning for scientific discovery normally depends on how well the inherent assumptions match the problem in hand. Here, Thiagarajan et al. alleviate this constraint by allowing the change of optimization criterion in a data-driven approach to emulate complex scientific processes.

    • Jayaraman J. Thiagarajan
    • , Bindya Venkatesh
    •  & Brian Spears
  • Article
    | Open Access

    Official data on the distribution of human population often ignores the changing spatio-temporal densities resulting from mobility. Here, authors apply an approach combining official statistics and geospatial data to assess intraday and monthly population variations at continental scale at 1 km2 resolution.

    • Filipe Batista e Silva
    • , Sérgio Freire
    •  & Carlo Lavalle
  • Article
    | Open Access

    The demands on transportation systems continue to grow while the methods for analyzing and forecasting traffic conditions remain limited. Here the authors show a parameter-independent approach for an accurate description, identification and forecasting of spatio-temporal traffic patterns directly from data.

    • A. M. Avila
    •  & I. Mezić
  • Article
    | Open Access

    The use of machine learning for identifying small molecules through their retention time’s predictions has been challenging so far. Here the authors combine a large database of liquid chromatography retention time with a deep learning approach to enable accurate metabolites’s identification.

    • Xavier Domingo-Almenara
    • , Carlos Guijas
    •  & Gary Siuzdak
  • Article
    | Open Access

    The incomplete nature and undefined structure of the existing catalysis research data has prevented comprehensive knowledge extraction. Here, the authors report a novel meta-analysis method that identifies correlations between a catalyst’s physico-chemical properties and its performance in a particular reaction.

    • Roman Schmack
    • , Alexandra Friedrich
    •  & Ralph Kraehnert
  • Article
    | Open Access

    Nanoparticle applications are limited by insufficient understanding of physiochemical properties on in vivo disposition. Here, the authors explore the influence of size, surface chemistry and administration on the biodisposition of mesoporous silica nanoparticles using image-based pharmacokinetics.

    • Prashant Dogra
    • , Natalie L. Adolphi
    •  & C. Jeffrey Brinker
  • Article
    | Open Access

    Systematic changes in stock market prices or in the migration behaviour of cancer cells may be hidden behind random fluctuations. Here, Mark et al. describe an empirical approach to identify when and how such real-world systems undergo systematic changes.

    • Christoph Mark
    • , Claus Metzner
    •  & Ben Fabry
  • Article
    | Open Access

    While automated reaction systems typically work for the synthesis of pre-defined molecules, automated systems to discover reactivity are more challenging. Here the authors report an autonomous organic reaction search engine that allows discovery of the most reactive pathways in a multi-reagent, multistep reaction system.

    • Vincenza Dragone
    • , Victor Sans
    •  & Leroy Cronin
  • Article
    | Open Access

    The huge amount of data generated in fields like neuroscience or finance calls for effective strategies that mine data to reveal underlying dynamics. Here Brunton et al.develop a data-driven technique to analyze chaotic systems and predict their dynamics in terms of a forced linear model.

    • Steven L. Brunton
    • , Bingni W. Brunton
    •  & J. Nathan Kutz
  • Article
    | Open Access

    Localisation microscopy enables nanometre-scale imaging of biological samples, but the method is too slow to use on dynamic systems. Here, the authors develop a mathematical model that optimises the number of frames required and estimates the maximum speed for super-resolution imaging.

    • Patrick Fox-Roberts
    • , Richard Marsh
    •  & Susan Cox
  • Article
    | Open Access

    Machine learning is an increasingly popular approach to analyse data and make predictions. Here the authors develop a ‘deep learning’ framework for quantitative predictions and qualitative understanding of quantum-mechanical observables of chemical systems, beyond properties trivially contained in the training data.

    • Kristof T. Schütt
    • , Farhad Arbabzadah
    •  & Alexandre Tkatchenko