Application of machine learning to experimental design in quantum mechanics

Quantum sensors offer control flexibility during estimation by allowing manipulation by the experimenter across various parameters. For each sensing platform, pinpointing the optimal controls to enhance the sensor's precision remains a challenging task. While an analytical solution might be out of reach, machine learning offers a promising avenue for many systems of interest, especially given the capabilities of contemporary hardware. We have introduced a versatile procedure capable of optimizing a wide range of problems in quantum metrology, estimation, and hypothesis testing by combining model-aware reinforcement learning (RL) with Bayesian estimation based on particle filtering. To achieve this, we had to address the challenge of incorporating the many non-differentiable steps of the estimation in the training process, such as measurements and the resampling of the particle filter. Model-aware RL is a gradient-based method, where the derivatives of the sensor's precision are obtained through automatic differentiation (AD) in the simulation of the experiment. Our approach is suitable for optimizing both non-adaptive and adaptive strategies, using neural networks or other agents. We provide an implementation of this technique in the form of a Python library called qsensoropt, alongside several pre-made applications for relevant physical platforms, namely NV centers, photonic circuits, and optical cavities. This library will be released soon on PyPI. Leveraging our method, we've achieved results for many examples that surpass the current state-of-the-art in experimental design. In addition to Bayesian estimation, leveraging model-aware RL, it is also possible to find optimal controls for the minimization of the Cramér-Rao bound, based on Fisher information.

To introduce a computationally efficient approach to optimizing the data acquisition parameters of MR Fingerprinting experiments with the Cramér-Rao bound. This paper presents a new approach to the optimal experimental design (OED) problem for MR Fingerprinting, which leverages an early observation that the optimized data acquisition parameters of MR Fingerprinting experiments are highly structured. Specifically, the proposed approach captures the desired structure by representing the sequences of data acquisition parameters with a special class of piecewise polynomials known as B-splines. This incorporates low-dimensional spline subspace constraints into the OED problem, which significantly reduces the search space of the problem, thereby improving the computational efficiency. With the rich B-spline representations, the proposed approach also allows for incorporating prior knowledge on the structure of different acquisition parameters, which facilitates the experimental design. The effectiveness of the proposed approach was evaluated using numerical simulations, phantom experiments, and in vivo experiments. The proposed approach achieves a two-order-of-magnitude improvement of the computational efficiency over the state-of-the-art approaches, while providing a comparable signal-to-noise ratio efficiency benefit. It enables an optimal experimental design problem for MR Fingerprinting with a typical acquisition length to be solved in approximately 1 min. The proposed approach significantly improves the computational efficiency of the optimal experimental design for MR Fingerprinting, which enhances its practical utility for a variety of quantitative MRI applications.

In recent years, planners have started considering Machine Learning (ML) techniques as an alternative to discrete choice models (CM). ML techniques are primarily data-driven and typically achieve better prediction accuracy compared to CM. However, it is hypothesized that since the ML techniques do not have the strong grounding to economic theory as the CMs, they may not perform well in contexts that are radically different from the ‘training’ scenario. It is also hypothesized that the relative prediction performance may be affected by the metrics used for comparing the models. This research aims to test these two hypotheses empirically by modelling vehicle ownership choices using household survey data from Dhaka, Bangladesh collected in 2004, 2010 and 2019. The performances of CM (multinomial logit) and ML techniques (neural networks and gradient boosting trees) have been compared using log-likelihood and mean absolute percentage error of market shares. The results indicate that the multinomial logit model (MNL) with a piecewise linear transformation of the household income, has the best performance in terms of log-likelihood and mean absolute percentage error of market shares. This is followed by Neural Networks (NN) and Gradient Boosting Trees (GBT). The results thus provide empirical evidence that the ML techniques do not consistently outperform CM. Moreover, the difference in the performance of the models further increases if the prediction scenario is substantially different. This reinforces the hypothesis that CMs, with their behavioural underpinning, are better suited for long-term forecasting than data-driven ML approaches, especially if the population and network attributes are expected to change substantially. These findings will be useful for planners and policy makers in the selection of the appropriate tool for forecasting travel demand.

Chemical heuristics have been fundamental to the advancement of chemistry and materials science. These heuristics are typically established by scientists using knowledge and creativity to extract patterns from limited datasets. Machine learning offers opportunities to perfect this approach using computers and larger datasets. Here, we discuss the relationships between traditional heuristics and machine learning approaches. We show how traditional rules can be challenged by large-scale statistical assessment and how traditional concepts commonly used as features are feeding the machine learning techniques. We stress the waste involved in relearning chemical rules and the challenges in terms of data size requirements for purely data-driven approaches. Our view is that heuristic and machine learning approaches are at their best when they work together.

ABSTRACTThis paper reviews the activity-travel behaviour literature that employs Machine Learning (ML) techniques for empirical analysis and modelling. Machine Learning algorithms, which attempt to build intelligence utilizing the availability of large amounts of data, have emerged as powerful tools in the fields of pattern recognition and big data analysis. These techniques have been applied in activity-travel behaviour studies since the early ’90s when Artificial Neural Networks (ANN) were employed to model mode choice decisions. AMOS, an activity-based modelling system developed in the mid-’90s, has ANN at its core to model and predict individual responses to travel demand management measures. In the dawn of 2000, ALBATROSS, a comprehensive activity-based travel demand modelling system, was proposed by Arentze and Timmermans using Decision Trees. Since then researchers have been exploring ML techniques like Support Vector Machines (SVM), Decision Trees (DT), Neural Networks (NN), Bayes Classifiers, and more recently, Ensemble Learners to model and predict activity-travel behaviour. A large number of publications over the years and an upward trend in the number of published articles over time indicate that Machine Learning is a promising tool for activity-travel behaviour analysis and prediction. This article, first of its kind in the literature, reviews these studies and explores the trends in activity-travel behaviour research that apply ML techniques. The review finds that mode choice decisions have received wide attention in the literature on ML applications. It was observed that most of the studies identify the lack of interpretability as a serious shortcoming in ML techniques. However, very few studies have attempted to improve the interpretability of the models. Further, some studies report the importance of feature engineering in ML-based studies, but very few studies adopt feature engineering before model development. Spatiotemporal transferability of models is another issue that has received minimal attention in the literature. In the end, the paper discusses possible directions for future research in the area of activity-travel behaviour modelling using ML techniques.

Coastal aquifers are vital for sustaining ecosystems and providing freshwater for agriculture and domestic use. However, rising groundwater salinity in these regions demands innovative approaches for accurate modeling and prediction. In recent decades, machine learning (ML) and deep learning (DL) techniques have been extensively used across various water resource management fields, often yielding promising outcomes. This review examines the growing usage of ML and DL techniques in modeling groundwater salinity in coastal aquifers. The analysis is based on 104 peer-reviewed journal articles including the review articles indexed in PubMed, ScienceDirect, Google Scholar, Scopus, and SpringerLink using keywords like "saltwater intrusion", "machine learning", “deep learning”, and "groundwater salinity". The review discusses recent advancements, challenges, and future directions for improving ML model accuracy and applicability. Studies reveal an increasing reliance on ML techniques to predict groundwater salinity and manage seawater intrusion across various coastal geological settings. Researchers have employed a range of ML models, from traditional methods like Artificial Neural Networks and Adaptive Neuro Fuzzy Inference Systems to advanced DL-based models like Convolutional Neural Networks and Long Short-Term Memory Networks, often using ensemble methods to enhance accuracy. Key findings include the top-tier output of ensemble and optimized models, including Random Forest and Grasshopper Optimization Algorithm-XGBoost. These studies highlight the importance of model selection, input variable ranking, and computational efficiency, demonstrating ML's global relevance in environmental management. The review highlights the prospects of ML, DL, and ensemble models to redefine groundwater management in coastal aquifers, offering more effective and sustainable solutions to the challenges posed by groundwater salinity and saltwater intrusion. Future advancements will focus on further integrating DL, explainable artificial intelligence, and ensemble approaches, along with other innovative techniques, to explore sparsely studied variables, model new or unique study areas, and apply ML methods for managing groundwater salinity.

Machine Learning (ML) techniques are pervasive tools in various emerging commercial applications, but have to be accommodated by powerful computer systems to process very large data. Although general-purpose CPUs and GPUs have provided straightforward solutions, their energy-efficiencies are limited due to their excessive supports for flexibility. Hardware accelerators may achieve better energy-efficiencies, but each accelerator often accommodates only a single ML technique (family). According to the famous No-Free-Lunch theorem in the ML domain, however, an ML technique performs well on a dataset may perform poorly on another dataset, which implies that such accelerator may sometimes lead to poor learning accuracy. Even if regardless of the learning accuracy, such accelerator can still become inapplicable simply because the concrete ML task is altered, or the user chooses another ML technique.In this study, we present an ML accelerator called PuDianNao, which accommodates seven representative ML techniques, including k-means, k-nearest neighbors, naive bayes, support vector machine, linear regression, classification tree, and deep neural network. Benefited from our thorough analysis on computational primitives and locality properties of different ML techniques, PuDianNao can perform up to 1056 GOP/s (e.g., additions and multiplications) in an area of 3.51 mm^2, and consumes 596 mW only. Compared with the NVIDIA K20M GPU (28nm process), PuDianNao (65nm process) is 1.20x faster, and can reduce the energy by 128.41x.

The software quality is identified by the use of a tool, which is defined as Software Reliability (SR). In many applications such as nuclear power plants, home applications, space missions, personal computers and, so on, software plays an important role in human lives over the few decades. Nowadays, the interactions of inter-component of modular software systems are very difficult to analyze by traditional SR methods due to the fast growth of complex software applications. Therefore, the SR prediction provides meticulous and remarkable results by developing the applications of Machine Learning (ML) techniques. In the research paper, the discussion of various ML techniques to predict the SR are presented along with the evaluation of selected performance criteria. According to the selected performance criteria, the evaluation of ML techniques to predict the SR based on the different datasets collected from industrial software, the prediction of SR are carried out by several ML techniques such as Support Vector Machines (SVM), Reduced Error Pruning Tree (REPTree), Instance-Based Learning, Neuro-fuzzy, General Regression Neural Network (GRNN), Linear Regression, Bagging, Feed Forward Back Propagation Neural Network (FFBPNN), and Multi-Layer Perceptions (MLP) are presented. To enhance the performance of techniques, this study helps the researchers effectively by discovering new meaningful knowledge about SR prediction.KeywordsBaggingMachine learningNeuro-fuzzySoftware reliabilitySoftware qualitySupport vector machine

This thesis is concerned with studies involving quantum sensing based on Nitrogen-Vacancy (NV) center in diamond. Essentially, it attempts to address two important problems. First, enhancing the sensitivity of a single NV center to external static magnetic fields, and second, probing the phase transitions in a soft condensed matter system using a near surface NV center. NV center’s sensitivity to time-varying or AC external magnetic fields is in the range of a few nanotesla and is limited by coherence time of NV. For various applications, including the bio-magnetic measurements, it is necessary to sense nearly static or DC fields rather than the AC fields. However, in diamond samples with natural abundance 13C concentration (1.1%), the best reported sensitivity to DC fields is in microtesla range and is limited by short lived spin dephasing time of NV. In the present work, a novel hybrid magnetometer consisting of a ferromagnetic material and a single NV center is utilized to achieve DC field sensitivity down to tens of nanotesla. The ferromagnetic material exhibits a property known Giant magneto-impedance (GMI) and is sensitive to DC fields under certain conditions. The achievable sensitivity of GMI sensors is in the range of picotesla. By positioning a GMI microwire in close vicinity of a NV center, magnetic interaction between the microwire and NV center can be realized. In the presence of minute changes in the DC fields in the surroundings, the GMI wire responds and encodes information to the NV center. By employing a standard magnetometry sequence on NV this information can be readout. As the sequence relies on long lived NV coherence time, its overall sensitivity could be enhanced by over two orders of magnitude. Second study deals with detecting the temperature driven phase transitions in a soft matter system, namely a liquid crystal (LC) material. The chosen LC material shows distinct ordered phases close to room temperature. By varying the temperature, transitions from solid-like phases to liquid-like phases in a thin layer of LC can be induced. The NV sensors located at a few nm depths detect these transitions in terms of changes in the spin noise signal emanating from nanoscopic volumes containing LC molecules above the diamond surface. Temperature plays a key role in determining the soft matter properties. Since NV centers are also known as nanoscale temperature sensors, it is possible to tune the temperature precisely to the transition points. This way, NV based method is demonstrated as a dual mode sensing for studying soft matter systems at nanoscale, with a control over temperature. The work aims at extending NV centers as novel probes for exploring soft matter systems and address some important questions in that area.

Quantum random number generators (QRNG) provide a strong assurance for the quality of the generated random numbers by using the intrinsic, indeterministic nature of quantum systems. In practise, a subtle correlation gone undetected is enough to greatly compromise the security of an RNG. This is especially so with the advent of state-of-art machine learning (ML) techniques. An adversary familiar with ML techniques could potentially use them to gain much more information about a seemingly random source, causing a significant risk for security. In this presentation, we turn ML techniques from being a potential adversary to a powerful tool for the diagnostics of a QRNG. We demonstrate the capability of ML in finding correlations in a random source, thereby making first steps in establishing ML as a diagnostic tool. To this end, we inspect the classical and the quantum entropy sources in a vacuum fluctuation based QRNG using ML technique. Alongside existing NIST statistical tests, we discover that even a statistically-sound PRNG can be considered non-uniform under the scrutiny of ML techniques.

With the popularization of machine learning (ML) techniques and the increased chipset’s performance, the application of ML to pedestrian localization systems has received significant attention in the last years. Several survey papers have attempted to provide a state-of-the-art overview, but they usually limit their scope to a particular type of positioning system or technology. In addition, they are written from the point of view of ML techniques and their practice, not from the point of view of the localization system and the specific problems that ML techniques can help to solve. This article is intended to offer a comprehensive state-of-the-art survey of the ML techniques that have been adopted over the last ten years to improve the performance of pedestrian localization systems, addressing the applicability of ML techniques in this domain, along with the main localization strategies. It concludes by indicating the underlying open issues and challenges associated with the existing systems, and possible future directions in which ML techniques could improve the performance of pedestrian localization systems. Among other open issues, most previous authors have focused their attention on position estimation accuracy, which wastes the potential of ML techniques to improve other performance parameters (e.g., response time, computational complexity, robustness, scalability or energy efficiency). This study shows that there is a strong trend towards the application of supervised learning. Consequently, there are many potential research opportunities in the use of other learning types, such as unsupervised and reinforcement learning, to improve the performance of pedestrian localization systems.

e17570 Background: Ovarian cancer(OC) is the leading cause of death from gynecologic malignancy. Current challenges include lack of diagnostic tools, predictive biomarkers, and identifying appropriate surgical candidates. Machine learning(ML) is an emerging field that can make accurate projections by making inferences on data and may play a crucial role in OC.The objective of the current study was to review the literature on application of ML in OC and report the most commonly used algorithms and their performance in comparison to existing prediction tools and traditional regression models. Methods: This is a systematic review of published literature from January 1985 to March 2021 on the use of ML in OC. An extensive search of electronic library databases was conducted. Four independent reviewers screened the articles initially by title then full text. Quality was assessed using the MINORS criteria. P-values were generated using the Pearson’s Chi-squared(x2) test to compare performance of ML models with traditional statistics. No p-values were reported if only one study was available. Results: Among 4,295 articles screened, 88 studies on ML in OC were included. The mean age of OC patients was 54.7 years(11-90) and the most common stages at diagnosis were:Stage III (39.9%) and IV (34%). Applications of ML were in clinical datasets(33%, n = 29), preoperative diagnostics(30.7%, n = 27), serum biomarkers (21.6%, n = 19), genomics (12.5%, n = 11), and prediction of cytoreductive outcomes (2.3%, n = 2). The most commonly applied algorithms were Support Vector Machine [SVM](28%, n = 33)and Neural Networks[NN] (25.28%). Over the past decades, the number of publications on ML in OC increased three-fold from 20(1994-2010) to 67 (2011–2021). Only 9 (10%) studies compared ML techniques with existing prediction tools, or traditional regression models. Among 29 clinical dataset studies, 4 compared ML with traditional logistic regression(LR). Two studies reported better performance with ML compared to LR but not significant(accuracy: 0.88 vs 0.84, p = 0.15), one study performed comparably(accuracy: 0.1 vs 0.1) while one study performed worse(accuracy: 0.1 vs 0.97). Only one preoperative diagnostic study compared ML techniques with LR. SVM classifiers outperformed LR in classifying ovarian masses as benign or malignant(sensitivity: 0.88 vs. 0.70). One serum biomarker study compared LR with ML algorithms; LR performed better using two biomarkers for predicting OC(accuracy: 0.97 vs. 0.94). Among five studies reporting overall survival outcomes, only one study compared survival ML techniques using NN with LR and showed that NN classifiers outperformed LR in predicting overall survival(AUC: 0.72 vs. 0.62). Conclusions: This is the first systematic review exploring the literature on ML algorithms in OC. Most ML models outperformed traditional models. However, larger datasets would be required to validate findings.

A comprehensive review on detection of plant disease using machine learning and deep learning approaches

Machine learning (ML) techniques have numerous applications in many fields, including healthcare, medicine, finance, marketing, and cyber security. For example, ML techniques are being applied to determine whether to give a loan to a customer or whether the computing system has been attacked. However, the ML techniques themselves may be subject to attacks and may discriminate when determining who should get the loan. Therefore, the ML techniques have to be secure, ensure privacy of the individuals, incorporate fairness and be accurate. Such collection of ML techniques has come to be known as trustworthy machine learning (trustworthy ML). This article describes an architecture to support scalable trustworthy ML and describes the features that have to be incorporated into the ML techniques to ensure that they are trustworthy.

PurposeThis study aims to emphasize utilization of Predictive Six Sigma to achieve process improvements based on machine learning (ML) techniques embedded in define, measure, analyze, improve, control (DMAIC). With this aim, this study presents selection and utilization of ML techniques, including multiple linear regression (MLR), artificial neural network (ANN), random forests (RF), gradient boosting machines (GBM) and k-nearest neighbors (k-NN) in the analyze and improve phases of Six Sigma DMAIC.Design/methodology/approachA data set containing 320 observations with nine input and one output variables is used. To achieve the objective which was to decrease the number of fabric defects, five ML techniques were compared in terms of prediction performance and best tools were selected. Next, most important causes of defects were determined via these tools. Finally, parameter optimization was conducted for minimum number of defects.FindingsAmong five ML tools, ANN, GBM and RF are found to be the best predictors. Out of nine potential causes, “machine speed” and “fabric width” are determined as the most important variables by using these tools. Then, optimum values for “machine speed” and “fabric width” for fabric defect minimization are determined both via regression response optimizer and ANN surface optimization. Ultimately, average defect number was decreased from 13/roll to 3/roll, which is a considerable decrease attained through utilization of ML techniques in Six Sigma.Originality/valueAddressing an important gap in Six Sigma literature, in this study, certain ML techniques (i.e. MLR, ANN, RF, GBM and k-NN) are compared and the ones possessing best performances are used in the analyze and improve phases of Six Sigma DMAIC.