Discovering crystals using shape matching and machine learning

SummaryAccurate prediction of the solubility of chemical substances in solvents remains a challenge. The sparsity of high-quality solubility data is recognized as the biggest hurdle in the development of robust data-driven methods for practical use. Nonetheless, the effects of the quality and quantity of data on aqueous solubility predictions have not yet been scrutinized. In this study, the roles of the size and the quality of data sets on the performances of the solubility prediction models are unraveled, and the concepts of actual and observed performances are introduced. In an effort to curtail the gap between actual and observed performances, a quality-oriented data selection method, which evaluates the quality of data and extracts the most accurate part of it through statistical validation, is designed. Applying this method on the largest publicly available solubility database and using a consensus machine learning approach, a top-performing solubility prediction model is achieved.

Machine learning (ML) algorithms seek to extract the most beneficial information out of the raw data. As mentioned in previous chapters, preprocess data preparation actions might be needed in order to make the data set ready to be fed into the ML algorithms. ML algorithms have gotten the attention of researchers all over the world during the last few decades. In traditional algorithms, the analyst had to define the rules, which was not always accessible or easily possible, in order to obtain the output. ML algorithms develop the models or rules based on the training data set which include input and output data points. ML algorithms try to understand more beneficial information regarding the system based on the training data set. The built model can be tested using the verification data set which does not have any overlap with the training sets. If the model acquires the acceptable performance measures, it can be applied for other cases to perform the prediction process. It should be considered that ML algorithms are not supposed to do the magic. Indeed, they are supposed to explore and analyze the training data, which the human brain is not able to handle that, to develop a predictive model in which its performance is acceptable for the verification data set. Predictive models should be generalized which means performing satisfactorily for both training and verifying data sets.

The majority of ungauged regions around the world are in protected areas and rivers with non-perennial flow regimes, which are vital to water security and conservation. There is a limited amount of ground data available in such regions, making it difficult to obtain streamflow information. This study examines how in situ streamflow datasets in data- rich regions can be used to extrapolate streamflow information into regions with poor data availability. These data-rich regions include North America (987 catchments), South America (813 catchments), and Western Europe (457 catchments). South Africa and Central Asia are defined as data-poor regions. We obtained 81 catchments and 133 catchments for these two data-poor regions, respectively, and assumed they are pseudo ungauged regions for our analysis. We trained machine learning (ML) algorithms using climate and catchments attributes input variables in data-rich (i.e., source) regions and analyzed the possibility of using these pre-trained ML models to estimate climatological monthly streamflow over data-poor (i.e., target) regions. We found that including diverse climate and catchment attributes in training data sets can greatly improve ML algorithms' performance regardless of significant geographical distance between input datasets. The pre-trained ML models over North America and South America could be used effectively to estimate streamflow over data-poor regions. This study provides insight into the selection of input datasets and ML algorithms with different sets of hyperparameters for a geographic streamflow extrapolation.

Constructing the outer crust of the neutron stars requires the knowledge of the Binding Energy (BE) of the atomic nuclei. Although the BE of a lot of the nuclei is experimentally determined and can be obtained from the AME data table, for the others we need to depend on theoretical models. There exist a lot of physical theories to predict the BE, each with its own strengths and weaknesses. In this paper we apply Machine Learning (ML) algorithms on AME2016 data set to predict the Binding Energy of atomic nuclei. The novel feature of our work is that it is model independent. We do not assume or use any nuclear physics model but use only ML algorithms directly on the AME2016 data set. Our results are further refined by using another ML algorithm to train the errors of the first algorithm, and repeating this process iteratively. Our best algorithm gives σrms ∼ 0.58 MeV for Binding Energy on randomized testing sets. This is comparable to all physics models or ML improved physics models studied in literature till date. Using the predictions of our Machine Learning algorithm, we construct the outer crust equation of state (EoS) of a neutron star and show that our model is comparable to existing models. This work also demonstrates the use of various ML algorithms and a detailed analysis on how we arrived at our best algorithm. It will help the physics community in understanding how to choose an ML algorithm which would be suited for their data set. Our algorithms and best fit model is also made publicly available for the use of the community.

The aging and multimorbid population and health personnel shortages pose a substantial burden on primary health care. While predictive machine learning (ML) algorithms have the potential to address these challenges, concerns include transparency and insufficient reporting of model validation and effectiveness of the implementation in the clinical workflow. To systematically identify predictive ML algorithms implemented in primary care from peer-reviewed literature and US Food and Drug Administration (FDA) and Conformité Européene (CE) registration databases and to ascertain the public availability of evidence, including peer-reviewed literature, gray literature, and technical reports across the artificial intelligence (AI) life cycle. PubMed, Embase, Web of Science, Cochrane Library, Emcare, Academic Search Premier, IEEE Xplore, ACM Digital Library, MathSciNet, AAAI.org (Association for the Advancement of Artificial Intelligence), arXiv, Epistemonikos, PsycINFO, and Google Scholar were searched for studies published between January 2000 and July 2023, with search terms that were related to AI, primary care, and implementation. The search extended to CE-marked or FDA-approved predictive ML algorithms obtained from relevant registration databases. Three reviewers gathered subsequent evidence involving strategies such as product searches, exploration of references, manufacturer website visits, and direct inquiries to authors and product owners. The extent to which the evidence for each predictive ML algorithm aligned with the Dutch AI predictive algorithm (AIPA) guideline requirements was assessed per AI life cycle phase, producing evidence availability scores. The systematic search identified 43 predictive ML algorithms, of which 25 were commercially available and CE-marked or FDA-approved. The predictive ML algorithms spanned multiple clinical domains, but most (27 [63%]) focused on cardiovascular diseases and diabetes. Most (35 [81%]) were published within the past 5 years. The availability of evidence varied across different phases of the predictive ML algorithm life cycle, with evidence being reported the least for phase 1 (preparation) and phase 5 (impact assessment) (19% and 30%, respectively). Twelve (28%) predictive ML algorithms achieved approximately half of their maximum individual evidence availability score. Overall, predictive ML algorithms from peer-reviewed literature showed higher evidence availability compared with those from FDA-approved or CE-marked databases (45% vs 29%). The findings indicate an urgent need to improve the availability of evidence regarding the predictive ML algorithms' quality criteria. Adopting the Dutch AIPA guideline could facilitate transparent and consistent reporting of the quality criteria that could foster trust among end users and facilitating large-scale implementation.

The purpose of this analysis is to assess the use of machine learning (ML) algorithms in the prediction of postoperative outcomes, including complications, recurrence, and death in transsphenoidal surgery. Following Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines, we systematically reviewed all papers that used at least one ML algorithm to predict outcomes after transsphenoidal surgery. We searched Scopus, PubMed, and Web of Science databases for studies published prior to May 12, 2021. We identified 13 studies enrolling 5,048 patients. We extracted the general characteristics of each study; the sensitivity, specificity, area under the curve (AUC) of the ML models developed as well as the features identified as important by the ML models. We identified 12 studies with 5,048 patients that included ML algorithms for adenomas, three with 1807 patients specifically for acromegaly, and five with 2105 patients specifically for Cushing's disease. Nearly all were single-institution studies. The studies used a heterogeneous mix of ML algorithms and features to build predictive models. All papers reported an AUC greater than 0.7, which indicates clinical utility. ML algorithms have the potential to predict postoperative outcomes of transsphenoidal surgery and can improve patient care. Ensemble algorithms and neural networks were often top performers when compared with other ML algorithms. Biochemical and preoperative features were most likely to be selected as important by ML models. Inexplicability remains a challenge, but algorithms such as local interpretable model–agnostic explanation or Shapley value can increase explainability of ML algorithms. Our analysis shows that ML algorithms have the potential to greatly assist surgeons in clinical decision making.

BackgroundDespite the interest in machine learning (ML) algorithms for analyzing real-world data (RWD) in healthcare, the use of ML in predicting time-to-event data, a common scenario in clinical practice, is less explored. ML models are capable of algorithmically learning from large, complex datasets and can offer advantages in predicting time-to-event data. We reviewed the recent applications of ML for survival analysis using RWD in healthcare.MethodsPUBMED and EMBASE were searched from database inception through March 2023 to identify peer-reviewed English-language studies of ML models for predicting time-to-event outcomes using the RWD. Two reviewers extracted information on the data source, patient population, survival outcome, ML algorithms, and the Area Under the Curve (AUC).ResultsOf 257 citations, 28 publications were included. Random survival forests (N = 16, 57%) and neural networks (N = 11, 39%) were the most popular ML algorithms. There was variability across AUC for these ML models (median 0.789, range 0.6–0.950). ML algorithms were predominately considered for predicting overall survival in oncology (N = 12, 43%). ML survival models were often used to predict disease prognosis or clinical events (N = 27, 96%) in the oncology, while less were used for treatment outcomes (N = 1, 4%).ConclusionsThe ML algorithms, random survival forests and neural networks, are mainly used for RWD to predict survival outcomes such as disease prognosis or clinical events in the oncology. This review shows that more opportunities remain to apply these ML algorithms to inform treatment decision-making in clinical practice. More methodological work is also needed to ensure the utility and applicability of ML models in survival outcomes.

Environmental screening of gamma radiation consists of detecting weak nuisance and anomaly signal in the presence of strong and highly varying background. In a typical scenario, a mobile detector-spectrometer continuously measures gamma radiation spectra in short, e.g., one-second, signal acquisition intervals. The measurement data is a 2D matrix, where one dimension is gamma ray energy, and the other dimension is the number of measurements or total time. In principle, gamma radiation sources can be detected and identified from the measured data by their unique spectral lines. Detecting sources from data measured in a search scenario is difficult due to the highly varying background because of naturally occurring radioactive material (NORM), and low signal-to-noise ratio (S/N) of spectral signal measured during one-second acquisition intervals. The objective of this work is to explore unsupervised machine learning (ML) algorithms for development of a digital twin of gamma radiation background, and for detection and identification of weak nuisances and anomalies events in the presence of highly fluctuating background. In one segment of work, we developed a gamma background estimation model using a Longshort term memory (LSTM) network for one-step CPS time series prediction. The LSTM model was validated with two data sets of measurements from two independent NaI detectors positioned on a mobile platform. The data sets contained background radiation only and no orphan isotope sources. The LSTM model was constructed and tested using data from one of the detectors. Performance of the LSTM model was validate through one-step prediction of CPS time series of another NaI detector without re-training. This approach allows to create a digital twin for nuclear background estimation. Using LSTM, it could be possible to detect a source through subtraction of the estimated counts from the measured background. In another segment of work, we investigated detection of gamma emitting sources in the presence of complex background using unsupervised machine learning. Spectral lines of isotopes are difficult to observe in one-second measurements. Averaging over the entire measurement campaign data set reveals spectral lines of most common background isotopes. Spectral lines of orphan sources, which might appear only in a few measurements during the campaign, will be washed out if averaging is performed over the entire measurement data set. The approach we have explored consists of extracting one-second measurements containing weak spectral features through data clustering. Averaging one-second spectra in a cluster should reveal the presence of anomaly sources. We created two ML models using K-means clustering and Neural Network Self-organizing Map (SOM). Performance of these ML models was benchmarked using search data. One data set contained 137Cs source, and another dataset contained 131I source.

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.

The integration of machine learning (ML) algorithms into audit processes represents a significant advancement in the field of auditing, offering substantial benefits in terms of efficiency, accuracy, and risk management. This review examines the transformative potential of ML in auditing, highlighting its key benefits and the challenges that must be addressed to fully leverage its capabilities. Machine learning algorithms, with their ability to analyze large datasets and identify patterns, enhance the accuracy and thoroughness of audits. Traditional auditing methods often rely on sampling and manual checks, which can miss anomalies and fraudulent activities. In contrast, ML algorithms can process entire datasets, uncovering subtle patterns and irregularities that may indicate fraud or errors. This comprehensive analysis reduces the risk of oversight and improves the reliability of audit findings. One of the primary benefits of ML in auditing is its capacity for anomaly detection. ML models can be trained on historical data to understand normal financial behavior and flag deviations that might signify irregularities. This ability to detect anomalies in real-time enables auditors to identify potential issues promptly, reducing the time lag between occurrence and detection of fraud. Predictive analytics, powered by ML, further enhances audit processes by forecasting future risks based on historical data. This proactive approach allows auditors to anticipate and mitigate risks before they materialize, contributing to more robust risk management strategies. Despite these advantages, integrating ML into audit processes presents several challenges. Ensuring data quality and integrity is crucial, as ML algorithms are only as good as the data they analyze. Poor-quality data can lead to inaccurate predictions and conclusions. Additionally, the "black box" nature of some ML algorithms can pose transparency issues, making it difficult for auditors to explain how specific conclusions were reached, which is critical for stakeholder trust and regulatory compliance. Another significant challenge is the potential for algorithmic bias. ML models can inadvertently perpetuate existing biases in the data, leading to unfair or skewed audit outcomes. Continuous monitoring and validation of ML algorithms are necessary to detect and mitigate such biases. In conclusion, while integrating machine learning algorithms into audit processes offers substantial benefits in terms of accuracy, efficiency, and risk management, it also necessitates careful attention to data quality, transparency, and bias mitigation. Addressing these challenges is essential to fully realize the potential of ML in enhancing audit practices. Keywords: Benefits, Challenges, Audit Processes, Algorithms, ML.

This study presents a comparative analysis of the classification performance of facial and emotion recognition systems using Machine Learning (ML) and Deep Learning (DL) algorithms. The primary objective of this work is to evaluate the applicability of emotion recognition in fields such as psychotherapy and crime analysis, using the FER-2013 dataset.The study was conducted with ML algorithms such as Support Vector Machines (SVM), Random Forest (RF), K-Nearest Neighbor (KNN), Decision Trees, and Gradient Boosting, as well as the DL algorithm, Convolutional Neural Network (CNN). Supported by the application of feature selection, preprocessing, and feature extraction techniques, the model’s performance was measured using standard metrics such as accuracy, precision, F1-score, and AUC-ROC.The experimental results showed that the highest classification accuracy (46.61%) was achieved with the CNN model. While the ML models generally offered lower accuracy, they provided advantages in terms of computational efficiency in specific scenarios.This study aims to contribute to the literature by providing a comparative analysis of ML and DL algorithms and by highlighting the effect of data preprocessing on performance. The findings set targets for future work, such as real-time system integration and hybrid model development.

Identification of damage in its early stage can have a great contribution in decreasing the maintenance costs and prolonging the life of valuable structures. Although conventional damage detection techniques have a mature background, their widespread application in industrial practice is still missing. In recent years the application of Machine Learning (ML) algorithms have been more and more exploited in structural health monitoring systems (SHM). Because of the superior capabilities of ML approaches in recognizing and classifying available patterns in a dataset, they have demonstrated a significant improvement in traditional damage identification algorithms. This review study focuses on the use of machine learning (ML) approaches in Ultrasonic Guided Wave (UGW)-based SHM, in which a structure is continually monitored using permanent sensors. Accordingly, multiple steps required for performing damage detection through UGWs are stated. Moreover, it is outlined that the employment of ML techniques for UGW-based damage detection can be subtended into two main phases: (1) extracting features from the data set, and reducing the dimension of the data space, (2) processing the patterns for revealing patterns, and classification of instances. With this regard, the most frequent techniques for the realization of those two phases are elaborated. This study shows the great potential of ML algorithms to assist and enhance UGW-based damage detection algorithms.

Surgical site infection (SSI) following a neurosurgical operation is a complication that impacts morbidity, mortality, and economics. Currently, machine learning (ML) algorithms are used for outcome prediction in various neurosurgical aspects. The implementation of ML algorithms to learn from medical data may help in obtaining prognostic information on diseases, especially SSIs. The purpose of this study was to compare the performance of various ML models for predicting surgical infection after neurosurgical operations. A retrospective cohort study was conducted on patients who had undergone neurosurgical operations at tertiary care hospitals between 2010 and 2017. Supervised ML algorithms, which included decision tree, naive Bayes with Laplace correction, k-nearest neighbors, and artificial neural networks, were trained and tested as binary classifiers (infection or no infection). To evaluate the ML models from the testing data set, their sensitivity, specificity, positive predictive value (PPV), and negative predictive value (NPV), as well as their accuracy, receiver operating characteristic curve, and area under the receiver operating characteristic curve (AUC) were analyzed. Data were available for 1471 patients in the study period. The SSI rate was 4.6%, and the type of SSI was superficial, deep, and organ/space in 1.2%, 0.8%, and 2.6% of cases, respectively. Using the backward stepwise method, the authors determined that the significant predictors of SSI in the multivariable Cox regression analysis were postoperative CSF leakage/subgaleal collection (HR 4.24, p < 0.001) and postoperative fever (HR 1.67, p = 0.04). Compared with other ML algorithms, the naive Bayes had the highest performance with sensitivity at 63%, specificity at 87%, PPV at 29%, NPV at 96%, and AUC at 76%. The naive Bayes algorithm is highlighted as an accurate ML method for predicting SSI after neurosurgical operations because of its reasonable accuracy. Thus, it can be used to effectively predict SSI in individual neurosurgical patients. Therefore, close monitoring and allocation of treatment strategies can be informed by ML predictions in general practice.

Satellite-based aerosol optical property retrieval over land, especially size-related parameters, is challenging. This study proposed a novel two-stage machine learning (ML) algorithm for retrieving aerosol optical depth (AOD), Ångström exponent (AE), fine mode fraction (FMF), and fine mode AOD (FAOD)) over land using MODIS observed reflectance. The new ML algorithm consists of three steps: (1) first, all samples extracted from AERONET measurements were used to train the ML model, (2) then, to reduce the extreme estimation bias of the model, divided low-value and high-value samples were used to train low-value and high-value ML models, respectively, and (3) finally, the three ML models were integrated into the final retrieval based on the weight interpolation. Independent site network validation results show that the new ML algorithm has a Pearson correlation coefficient (R) of 0.894 (0.638, 0.661, 0.865) and root mean square error (RMSE) of 0.146 (0.258, 0.245, 0.153) for the AOD (AE, FMF, FAOD) retrieval, which significantly outperforms the validation metrics of MODIS operational products, with AOD (AE, FMF, FAOD) RMSE of 0.130-0.156 (0.536-0.569, 0.313, 0.191). The inter-comparison of aerosol products shows that the spatial patterns of AOD, AE, FMF, and FAOD of the new ML algorithm are in good agreement with those of the MODIS and POLDER products. These results illustrate that the new ML algorithm has good performance and transferability and indicate the ability of ML methods to be applied to multispectral instruments (such as MODIS) to retrieve multiple aerosol properties.

Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning