<p dir="ltr">Anomaly detection is an active research field that widely applies to commercial applications to detect unusual patterns or outliers. Time series anomaly detection provides valuable insights into mission and safety-critical applications using ever-growing temporal data, including continuous streaming time series data from the Internet of Things (IoT), sensor networks, healthcare, stock prices, computer metrics, and application monitoring. While Generative Adversarial Networks (GANs) demonstrate promising results in time series anomaly detection, the opaque nature of generative deep learning models lacks explainability and hinders broader adoption. Understanding the rationale behind model predictions and providing human-interpretable explanations are vital for increasing confidence and trust in machine learning (ML) frameworks such as GANs. This study conducted a structured and comprehensive assessment of post-hoc local explainability in GAN-based time series anomaly detection using SHapley Additive exPlanations (SHAP). Using publicly available benchmarking datasets approved by Purdue’s Institutional Review Board (IRB), this study evaluated state-of-the-art GAN frameworks identifying their advantages and limitations for time series anomaly detection. This study demonstrated a systematic approach in quantifying the extent of GAN-based time series anomaly explainability, providing insights for businesses when considering adopting generative deep learning models. The presented results show that GANs capture complex time series temporal distribution and are applicable for anomaly detection. The analysis from this study shows SHAP can identify the significance of contributing features within time series data and derive post-hoc explanations to quantify GAN-detected time series anomalies.</p>

<p>A wide range of optoelectronic applications demand semiconductors optimized for purpose.</p> <p>My research focused on data-driven identification of ABX3 Halide perovskite compositions for optimum photovoltaic absorption in solar cells.</p> <p>I trained machine learning models on previously reported datasets of halide perovskite band gaps based on first principles computations performed at different fidelities.</p> <p>Using these, I identified mixtures of candidate constituents at the A, B or X sites of the perovskite supercell which leveraged how mixed perovskite band gaps deviate from the linear interpolations predicted by Vegard's law of mixing to obtain a selection of stable perovskites with band gaps in the ideal range of 1 to 2 eV for visible light spectrum absorption.</p> <p>These models predict the perovskite band gap using the composition and inherent elemental properties as descriptors.</p> <p>This enables accurate, high fidelity prediction and screening of the much larger chemical space from which the data samples were drawn.</p> <p><br></p> <p>I utilized a recently published density functional theory (DFT) dataset of more than 1300 perovskite band gaps from four different levels of theory, added to an experimental perovskite band gap dataset of \textasciitilde{}100 points, to train random forest regression (RFR), Gaussian process regression (GPR), and Sure Independence Screening and Sparsifying Operator (SISSO) regression models, with data fidelity added as one-hot encoded features.</p> <p>I found that RFR yields the best model with a band gap root mean square error of 0.12 eV on the total dataset and 0.15 eV on the experimental points.</p> <p>SISSO provided compound features and functions for direct prediction of band gap, but errors were larger than from RFR and GPR.</p> <p>Additional insights gained from Pearson correlation and Shapley additive explanation (SHAP) analysis of learned descriptors suggest the RFR models performed best because of (a) their focus on identifying and capturing relevant feature interactions and (b) their flexibility to represent nonlinear relationships between such interactions and the band gap.</p> <p>The best model was deployed for predicting experimental band gap of 37785 hypothetical compounds.</p> <p>Based on this, we identified 1251 stable compounds with band gap predicted to be between 1 and 2 eV at experimental accuracy, successfully narrowing the candidates to about 3% of the screened compositions.</p>