Learning What Makes Catalysts Good

Theory-Guided Machine Learning Finds Geometric Structure-Property Relationships for Chemisorption on Subsurface Alloys

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.

Machine learning (ML) models provide more choices to patients with diabetes mellitus (DM) to more properly manage blood glucose (BG) levels. However, because of numerous types of ML algorithms, choosing an appropriate model is vitally important. In a systematic review and network meta-analysis, this study aimed to comprehensively assess the performance of ML models in predicting BG levels. In addition, we assessed ML models used to detect and predict adverse BG (hypoglycemia) events by calculating pooled estimates of sensitivity and specificity. PubMed, Embase, Web of Science, and Institute of Electrical and Electronics Engineers Explore databases were systematically searched for studies on predicting BG levels and predicting or detecting adverse BG events using ML models, from inception to November 2022. Studies that assessed the performance of different ML models in predicting or detecting BG levels or adverse BG events of patients with DM were included. Studies with no derivation or performance metrics of ML models were excluded. The Quality Assessment of Diagnostic Accuracy Studies tool was applied to assess the quality of included studies. Primary outcomes were the relative ranking of ML models for predicting BG levels in different prediction horizons (PHs) and pooled estimates of the sensitivity and specificity of ML models in detecting or predicting adverse BG events. In total, 46 eligible studies were included for meta-analysis. Regarding ML models for predicting BG levels, the means of the absolute root mean square error (RMSE) in a PH of 15, 30, 45, and 60 minutes were 18.88 (SD 19.71), 21.40 (SD 12.56), 21.27 (SD 5.17), and 30.01 (SD 7.23) mg/dL, respectively. The neural network model (NNM) showed the highest relative performance in different PHs. Furthermore, the pooled estimates of the positive likelihood ratio and the negative likelihood ratio of ML models were 8.3 (95% CI 5.7-12.0) and 0.31 (95% CI 0.22-0.44), respectively, for predicting hypoglycemia and 2.4 (95% CI 1.6-3.7) and 0.37 (95% CI 0.29-0.46), respectively, for detecting hypoglycemia. Statistically significant high heterogeneity was detected in all subgroups, with different sources of heterogeneity. For predicting precise BG levels, the RMSE increases with a rise in the PH, and the NNM shows the highest relative performance among all the ML models. Meanwhile, current ML models have sufficient ability to predict adverse BG events, while their ability to detect adverse BG events needs to be enhanced. PROSPERO CRD42022375250; https://www.crd.york.ac.uk/prospero/display_record.php?RecordID=375250.

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.

<abstract> <p>The unmanned aerial vehicle (UAV), as a remote sensing platform, has attracted many researchers in precision agriculture because of its operational flexibility and capability of producing high spatial and temporal resolution images of agricultural fields. This study proposed machine learning (ML) models and their ensembles for peanut yield prediction using UAV multispectral data. We utilized five bands (red, green, blue, near-infra-red (NIR) and red-edge) multispectral images acquired at various growth stages of peanuts using UAV. The correlation between spectral bands and yield was analyzed for each growth stage, which showed that the maturity stages had a significant correlation between peanut yield and spectral bands: red, green, NIR and red edge (REDE). Using these four bands spectral data, we assessed the potential for peanut yield prediction using multiple linear regression and seven non-linear ML models whose hyperparameters were optimized using simulated annealing (SA). The best three ML models, random forest (RF), support vector machine (SVM) and XGBoost, were then selected to construct a cooperative yield prediction framework with both the best ML model and the ensemble scheme from the best three as comparable recommendations to the farmers.</p> </abstract>

The rise of machine learning (ML) has made ML models lucrative targets for adversarial attacks. One of these attacks is Beta Poisoning, which is a recently proposed training-time attack based on heuristic poisoning of the training dataset. While Beta Poisoning was shown to be effective against linear ML models, it was originally developed with a fixed Gaussian Kernel Density Estimator (KDE) for likelihood estimation, and its effectiveness against more advanced, non-linear ML models has not been explored. In this paper, we advance the state of the art in Beta Poisoning attacks by making three novel contributions. First, we extend the attack so that it can be executed with arbitrary KDEs and norm functions. We integrate Gaussian, Laplacian, Epanechnikov and Logistic KDEs with three norm functions, and show that the choice of KDE can significantly impact attack effectiveness, especially when attacking linear models. Second, we empirically show that Beta Poisoning attacks are ineffective against non-linear ML models (such as neural networks and multi-layer perceptrons), even with our extensions. Results imply that the effectiveness of the attack decreases as model non-linearity and complexity increase. Finally, our third contribution is the development of a discriminator-based defense against Beta Poisoning attacks. Results show that our defense strategy achieves 99% and 93% accuracy in identifying poisoning samples on MNIST and CIFAR-10 datasets, respectively.

Commentary: Machine learning and cardiac surgery risk prediction

4D printing soft robots guided by machine learning and finite element models

During hydraulic fracturing jobs, engineers must monitor the wellhead pressure and adjust the pumping schedule in real time to avoid screenout, optimize the proppant and fluid amounts, and minimize cost. In this paper, we use machine learning to predict wellhead pressure in real time during hydraulic fracturing. The new algorithm can assist engineers in monitoring and optimizing the pumping schedule. We explored several neural network models. For each hydraulic fracturing stage, we train a machine learning (ML) model with the data from the first several minutes and predict the wellhead pressure for the next several minutes; we then add the data for the next several minutes, train a second ML model and predict the pressure for the next couple of minutes; and so on. We used several performance metrics to compare different models and select the best model for deployment to the Cloud, where a real-time completions platform is developed and hosted. We selected more than 100 hydraulic fracturing stages from several wells completed in the Delaware Basin and tested several ML methods on the historical data. The wellhead pressure can be predicted with an acceptable accuracy by a slightly nonlinear machine learning model. We tested the ML model on the Cloud, where real-time streaming data such as slurry rate and proppant concentration are gathered. The computation is fast enough that a real-time wellhead pressure can be predicted.

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.

PurposeThe first transmission of coronavirus to humans started in Wuhan city of China, took the shape of a pandemic called Corona Virus Disease 2019 (COVID-19), and posed a principal threat to the entire world. The researchers are trying to inculcate artificial intelligence (Machine learning or deep learning models) for the efficient detection of COVID-19. This research explores all the existing machine learning (ML) or deep learning (DL) models, used for COVID-19 detection which may help the researcher to explore in different directions. The main purpose of this review article is to present a compact overview of the application of artificial intelligence to the research experts, helping them to explore the future scopes of improvement.MethodsThe researchers have used various machine learning, deep learning, and a combination of machine and deep learning models for extracting significant features and classifying various health conditions in COVID-19 patients. For this purpose, the researchers have utilized different image modalities such as CT-Scan, X-Ray, etc. This study has collected over 200 research papers from various repositories like Google Scholar, PubMed, Web of Science, etc. These research papers were passed through various levels of scrutiny and finally, 50 research articles were selected.ResultsIn those listed articles, the ML / DL models showed an accuracy of 99% and above while performing the classification of COVID-19. This study has also presented various clinical applications of various research. This study specifies the importance of various machine and deep learning models in the field of medical diagnosis and research.ConclusionIn conclusion, it is evident that ML/DL models have made significant progress in recent years, but there are still limitations that need to be addressed. Overfitting is one such limitation that can lead to incorrect predictions and overburdening of the models. The research community must continue to work towards finding ways to overcome these limitations and make machine and deep learning models even more effective and efficient. Through this ongoing research and development, we can expect even greater advances in the future.

This study focuses on using various machine learning (ML) models to evaluate the shear behaviors of ultra-high-performance concrete (UHPC) beams reinforced with glass fiber-reinforced polymer (GFRP) bars. The main objective of the study is to predict the shear strength of UHPC beams reinforced with GFRP bars using ML models. We use four different ML models: support vector machine (SVM), artificial neural network (ANN), random forest (R.F.), and extreme gradient boosting (XGBoost). The experimental database used in the study is acquired from various literature sources and comprises 54 test observations with 11 input features. These input features are likely parameters related to the composition, geometry, and properties of the UHPC beams and GFRP bars. To ensure the ML models' generalizability and scalability, random search methods are utilized to tune the hyperparameters of the algorithms. This tuning process helps improve the performance of the models when predicting the shear strength. The study uses the ACI318M-14 and Eurocode 2 standard building codes to predict the shear capacity behavior of GFRP bars-reinforced UHPC I-shaped beams. The ML models' predictions are compared to the results obtained from these building code standards. According to the findings, the XGBoost model demonstrates the highest predictive test performance among the investigated ML models. The study employs the SHAP (SHapley Additive exPlanations) analysis to assess the significance of each input parameter in the ML models' predictive capabilities. A Taylor diagram is used to statistically compare the accuracy of the ML models. This study concludes that ML models, particularly XGBoost, can effectively predict the shear capacity behavior of GFRP bars-reinforced UHPC I-shaped beams.

ABSTRACTBackground and AimsWith the increasing prevalence of pneumonia, machine learning (ML) models have been increasingly utilized to diagnose, predict, and treat pneumonia due to their ability to manage complex datasets. This systematic review evaluates the performance and quality of ML models developed for pneumonia prediction, diagnosis, and treatment, following the statistical reporting guidelines of Assel et al. (2018).MethodsOn 15 January 2024, a systematic review was conducted in PubMed, Scopus, Web of Science, and Google Scholar using the PRISMA checklist. Articles developing or validating ML models for pneumonia were included. Performance metrics, including accuracy, sensitivity, specificity, and area under the curve (AUC), were extracted with confidence intervals where available.ResultsOf 11,545 screened articles, 42 studies evaluating 125 ML models were included. For pneumonia diagnosis, DenseNet achieved the highest accuracy of 94% (95% CI: 92%–96%), while Random Forest and XGBoost were the most effective for prediction, with AUCs of 0.96 (95% CI: 0.94–0.98) and 0.97 (95% CI: 0.95–0.99), respectively. Neural networks (n = 15) showed a peak accuracy of 98.94% (95% CI: 97.5%–99.5%), and ResNet demonstrated superior performance with an accuracy of 99.63% (95% CI: 98.8%–99.9%). Potential biases in datasets and limited generalizability were noted.ConclusionML algorithms significantly improve pneumonia diagnosis and prediction, optimizing clinical decision‐making. However, data set biases and generalizability challenges highlight the need for standardized reporting and robust validation.

Systematic literature review of machine learning based software development effort estimation models

Accurate estimation of reference evapotranspiration (ETo) plays a vital role in irrigation and water resource planning. The Penman–Monteith method recommended by the Food and Agriculture Organization (FAO PM56) is widely used and considered a standard to calculate ETo. However, FAO PM56 cannot be used with limited meteorological variables, so it is compulsory to choose an alternative model for ETo estimation, which requires fewer variables. This study built ten machine learning (ML) models based on multi-function, neural network, and tree-based structure against the FAO PM56 method. For this purpose, time series temperature data on a monthly scale are only used to train ML models. The developed ML models were applied to estimate ETo at different test stations and the obtained results were compared with the FAO PM56 method to verify and validate their performance in ETo estimation for the selected stations. In addition, multiple statistical indicators, including root-mean-square error (RMSE), coefficient of determination (R2), mean absolute error (MAE), Nash–Sutcliffe efficiency (NSE), and correlation coefficient (r) were calculated to compare the performance of each ML model on ETo estimation. Among the applied ML models, the ETo tree boost (TB) ML model outperformed the other ML models in estimating ETo in diverse climatic conditions based on statistical indicators (R2, NSE, r, RMSE, and MAE). Moreover, the observed R2, NSE, and r were the highest for the TB ML model, while RMSE and MAE were found to be the lowest at the study sites compared to other applied ML models. Lastly, ETo point data yielded from the TB ML model was used in an interpolation process to create monthly and annual ETo maps. Based on the ETo maps, this study suggests mainly a focus on areas with high ETo values and proper irrigation scheduling of crops to ensure water sustainability.