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A consistent challenge for both new and expert practitioners of small‐angle scattering (SAS) lies in determining how to analyze the data, given the limited information content of said data and the large number of models that can be employed. Machine learning (ML) methods are powerful tools for classifying data that have found diverse applications in many fields of science. Here, ML methods are applied to the problem of classifying SAS data for the most appropriate model to use for data analysis. The approach employed is built around the method of weighted k nearest neighbors (wKNN), and utilizes a subset of the models implemented in the SasView package (https://www.sasview.org/) for generating a well defined set of training and testing data. The prediction rate of the wKNN method implemented here using a subset of SasView models is reasonably good for many of the models, but has difficulty with others, notably those based on spherical structures. A novel expansion of the wKNN method was also developed, which uses Gaussian processes to produce local surrogate models for the classification, and this significantly improves the classification accuracy. Further, by integrating a stochastic gradient descent method during post‐processing, it is possible to leverage the local surrogate model both to classify the SAS data with high accuracy and to predict the structural parameters that best describe the data. The linking of data classification and model fitting has the potential to facilitate the translation of measured data into results for both novice and expert practitioners of SAS.

Deep learning has become very popular for tasks such as predictive modeling and pattern recognition in handling big data. Deep learning is a powerful machine learning method that extracts lower level features and feeds them forward for the next layer to identify higher level features that improve performance. However, deep neural networks have drawbacks, which include many hyper-parameters and infinite architectures, opaqueness into results, and relatively slower convergence on smaller datasets. While traditional machine learning algorithms can address these drawbacks, they are not typically capable of the performance levels achieved by deep neural networks. To improve performance, ensemble methods are used to combine multiple base learners. Super learning is an ensemble that finds the optimal combination of diverse learning algorithms. This paper proposes deep super learning as an approach which achieves log loss and accuracy results competitive to deep neural networks while employing traditional machine learning algorithms in a hierarchical structure. The deep super learner is flexible, adaptable, and easy to train with good performance across different tasks using identical hyper-parameter values. Using traditional machine learning requires fewer hyper-parameters, allows transparency into results, and has relatively fast convergence on smaller datasets. Experimental results show that the deep super learner has superior performance compared to the individual base learners, single-layer ensembles, and in some cases deep neural networks. Performance of the deep super learner may further be improved with task-specific tuning.

While a large number of deep learning networks have been studied and published that produce outstanding results on natural image datasets, these datasets only make up a fraction of those to which deep learning can be applied. These datasets include text data, audio data, and arrays of sensors that have very different characteristics than natural images. As these "best" networks for natural images have been largely discovered through experimentation and cannot be proven optimal on some theoretical basis, there is no reason to believe that they are the optimal network for these drastically different datasets. Hyperparameter search is thus often a very important process when applying deep learning to a new problem. In this work we present an evolutionary approach to searching the possible space of network hyperparameters and construction that can scale to 18, 000 nodes. This approach is applied to datasets of varying types and characteristics where we demonstrate the ability to rapidly find best hyperparameters in order to enable practitioners to quickly iterate between idea and result.