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A novel application of Shapley values for large multidimensional time-series data: Applying explainable AI to a DNA profile classification neural network

Elborough, Lauren, Taylor, Duncan, Humphries, Melissa

arXiv.org Machine Learning

The application of Shapley values to high-dimensional, time-series-like data is computationally challenging - and sometimes impossible. For $N$ inputs the problem is $2^N$ hard. In image processing, clusters of pixels, referred to as superpixels, are used to streamline computations. This research presents an efficient solution for time-seres-like data that adapts the idea of superpixels for Shapley value computation. Motivated by a forensic DNA classification example, the method is applied to multivariate time-series-like data whose features have been classified by a convolutional neural network (CNN). In DNA processing, it is important to identify alleles from the background noise created by DNA extraction and processing. A single DNA profile has $31,200$ scan points to classify, and the classification decisions must be defensible in a court of law. This means that classification is routinely performed by human readers - a monumental and time consuming process. The application of a CNN with fast computation of meaningful Shapley values provides a potential alternative to the classification. This research demonstrates the realistic, accurate and fast computation of Shapley values for this massive task


Simulating realistic short tandem repeat capillary electrophoretic signal using a generative adversarial network

Taylor, Duncan, Humphries, Melissa

arXiv.org Artificial Intelligence

DNA profiles are made up from multiple series of electrophoretic signal measuring fluorescence over time. Typically, human DNA analysts 'read' DNA profiles using their experience to distinguish instrument noise, artefactual signal, and signal corresponding to DNA fragments of interest. Recent work has developed an artificial neural network, ANN, to carry out the task of classifying fluorescence types into categories in DNA profile electrophoretic signal. But the creation of the necessarily large amount of labelled training data for the ANN is time consuming and expensive, and a limiting factor in the ability to robustly train the ANN. If realistic, prelabelled, training data could be simulated then this would remove the barrier to training an ANN with high efficacy. Here we develop a generative adversarial network, GAN, modified from the pix2pix GAN to achieve this task. With 1078 DNA profiles we train the GAN and achieve the ability to simulate DNA profile information, and then use the generator from the GAN as a 'realism filter' that applies the noise and artefact elements exhibited in typical electrophoretic signal.


Predicting ptychography probe positions using single-shot phase retrieval neural network

Du, Ming, Zhou, Tao, Deng, Junjing, Ching, Daniel J., Henke, Steven, Cherukara, Mathew J.

arXiv.org Artificial Intelligence

Ptychography is a powerful imaging technique that is used in a variety of fields, including materials science, biology, and nanotechnology. However, the accuracy of the reconstructed ptychography image is highly dependent on the accuracy of the recorded probe positions which often contain errors. These errors are typically corrected jointly with phase retrieval through numerical optimization approaches. When the error accumulates along the scan path or when the error magnitude is large, these approaches may not converge with satisfactory result. We propose a fundamentally new approach for ptychography probe position prediction for data with large position errors, where a neural network is used to make single-shot phase retrieval on individual diffraction patterns, yielding the object image at each scan point. The pairwise offsets among these images are then found using a robust image registration method, and the results are combined to yield the complete scan path by constructing and solving a linear equation. We show that our method can achieve good position prediction accuracy for data with large and accumulating errors on the order of $10^2$ pixels, a magnitude that often makes optimization-based algorithms fail to converge. For ptychography instruments without sophisticated position control equipment such as interferometers, our method is of significant practical potential.