Machine learning meets quantum mechanics in catalysis

<sec><p indent="0mm">Catalysis, the science of accelerating chemical reactions and regulating the selectivity of reaction products, lies in the heart of modern chemical industry. Typically, catalysis can be categorized into heterogeneous catalysis and homogeneous catalysis. Over the past century, heterogeneous catalytic processes such as ammonia synthesis and Fischer-Tropsch synthesis have become an indispensable part of the chemical industry. In recent years, the rational design of catalysts has gained a lot of attention due to both economic and environmental concerns, which has raised new demands for a deep understanding of the mechanism of catalytic reactions. Machine learning methods as one of the most important areas of artificial intelligence (AI) are becoming more and more popular in practices of theoretical simulations. This review gives an overview on various machine learning methods and their applications in theoretical heterogeneous catalysis. </sec><sec> Starting with statistical learning models on small datasets based on specific physical descriptors, which play an important role in early theoretical heterogeneous research, this review analyzes how they connect linear scaling relationship and catalytic experiments. However, due to the complexity of heterogeneous catalytic systems, sometimes nonlinear models can be essential. In this way, the exact form of equations should be obtained before fitting, which is extremely challenging. This problem can be solved by methods based on symbolic regression like SISSO to obtain a set of expressions, and the researchers can select one by their domain knowledge. This review also shows the applications of some popular machine learning methods (such as SVM, PCA, RF, etc.) in research, most of which are based on specific descriptors, simple but have difficulty transferring to other systems. </sec><sec> First-principle calculations like DFT are crucial in catalysis rational design by computational simulations for surface structure determination and reaction channel exploration, but they are impractical for simulations on large and complex catalytic systems due to high computational costs. In recent years, machine learning potentials (MLPs), as tools to bridge the gap between first-principle accuracy and computational efficiency, have pushed forward the frontier of theoretical heterogeneous catalysis. Popular MLPs (LASP, EANN, DP, GemNet-OC, MACE, DPA, etc.) have numerous applications in this field, from global optimization and molecular dynamics of active surfaces under reaction conditions to automatic reaction network exploration. Recently, universal machine learning potentials have gained much attention and are very promising in heterogeneous catalysis simulations, for their promising capability to encapsulate huge chemical space of the whole periodic table in one pre-trained model, which is easy to fine-tune on a specific chemical system, efficiently deploying a specific MLP with high accuracy and transferability. </sec><sec> Recent advances in generative models have shown considerable promise for heterogeneous catalysis research, and the dramatic emergence of large language models like ChatGPT is especially important in this case. LLMs can incorporate information from massive natural language data, having a huge ability to push forward the understanding of topics in catalytic science. Furthermore, the concept of generative models themselves has much potential in generating novel catalytic information directly without natural language as the intermediate, but their application in heterogeneous catalysis is under limitation due to the lack of large datasets with high quality. </sec><sec> In a nutshell, machine learning methods play a key role in theoretical understanding of heterogeneous catalytic systems. Challenges remain due to the complexity of heterogeneous catalytic systems and lack of high-quality dataset, but the era of AI-driven rational design of surface catalysts is truly coming. </sec>

ADRD caregivers increasingly use social media to meet their health information wants (HIW). Machine learning (ML) tools may help understand caregivers’ HIW as expressed via social media. This pilot study explored a collaborative, iterative process between domain experts and ML tools to identify ADRD caregivers’ HIW from social media data. The HIW-ADRD framework was adapted from an existing HIW framework. Through multiple rounds of iteration between the experts and the ML tools, the framework was expanded to include 11 types of health information. Each type included corresponding keywords developed through a hybrid approach that included keywords from both the theoretical constructs (top-down) and caregivers’ posts (bottom-up). These keywords were then used to enhance the ML tools’ ability to code 106 recent posts extracted from an ADRD social media group in March 2020. When compared with expert coding results, ML tools accurately predicted 56% of HIW. Further work is underway.

In this chapter, a brief overview of the role and applications of machine learning (ML) algorithms in future wireless cellular networks is presented, more specifically, in the context of self-organizing networks (SONs). SON is a promising and innovative concept, in which future networks are expected to analyze and use historical data in order to improve and adapt themselves to the network conditions. For this to be possible, however, algorithms that are capable of extracting patterns from data and learn from previous actions are necessary. This chapter highlights the utilization and possible applications of ML algorithms in future cellular networks. A brief introduction of ML and SON is presented, followed by an analysis of current state of the art solutions involving ML in SON. Lastly, guidelines on the utilization of intelligent algorithms in SON and future research trends in the area are highlighted and conclusions are drawn.

Introduction: Cataract is a prevalent eye condition that affects millions of individuals worldwide, leading to visual impairment and reduced quality of life. Cataract surgery is the most effective treatment, but post-surgical complications can arise, impacting the success of the intervention. Optical coherence tomography (OCT) has emerged as a valuable imaging technique for evaluating these complications, but the manual interpretation of OCT images is time-consuming and subjective.Objective: In this study, we aimed to assess the performance of a machine learning (ML) tool specifically developed for detecting post-surgical complications in cataract patients.Methods: We employed a support vector machine (SVM) algorithm to analyze a comprehensive dataset of OCT images. The dataset comprised 700 OCT images obtained post-surgery, including patients with cystoid macular oedema (CMO), retinal detachment (RD), and healthy individuals. The ML tool utilized pre-processed OCT images with annotations provided by expert ophthalmologists, undergoing retinal layer segmentation using intensity-based features.Results: The SVM algorithm demonstrated high sensitivity and specificity in detecting and classifying post-surgical complications. It achieved a sensitivity of 92.5% in detecting CMO and 90.9% in identifying RD. The specificity of the algorithm was 90.9% and 96.2% for these complications, respectively. The overall accuracy of the ML tool in correctly identifying and classifying post-surgical complications was 92%.Conclusions: The integration of ML algorithms in OCT imaging shows promise in enhancing the accuracy and efficiency of assessing post-surgical complications in cataract patients. The ML tool developed in this study provides reliable and objective assessments, reducing the subjectivity and variability associated with the manual interpretation of OCT images

BackgroundPancreatic ductal adenocarcinoma (PDAC) is a highly lethal malignancy, and traditional prognostic methods, such as TNM staging, often fail to accurately predict outcomes. This review evaluates the use of machine learning (ML) to improve PDAC prognosis.MethodsA systematic literature search of PubMed and Google Scholar was conducted, identifying 12 studies that applied ML algorithms to predict survival, recurrence, and metastasis in patients with PDAC.ResultsVarious algorithms, including Random Forests, XGBoost, and Deep Learning, demonstrated superior predictive performance compared to the TNM staging. Models using multimodal data—combining clinical, radiomic, and genomic features-yielded the highest accuracy for predicting overall survival and early liver metastasis.ConclusionML offers a significant advantage in analyzing complex medical data to refine risk stratification and support personalized PDAC treatment. However, current models are limited by their small datasets and retrospective designs. Future research requires prospective validation to translate these ML tools into clinical practice.

Spam detection is an evolving issue in line with the increasing volume of data and the evolution of spam techniques. In recent years, the application of machine learning (ML) algorithms has become an effective solution to enhance the accuracy and efficiency of spam detection systems. This study aims to analyze various machine learning algorithms applied in spam detection systems through a literature review. Several popular algorithms used in spam detection include Naive Bayes, Support Vector Machine (SVM), Neural Network, Recurrent Neural Network (RNN), and Transformer-based models. Each algorithm has its strengths and weaknesses that affect its performance in handling spam detection issues, depending on the characteristics of the data and the application requirements. Based on the data obtained, the Naive Bayes algorithm achieved 88% accuracy, 85% precision, 90% recall, and 87% F1-score. In contrast, SVM showed higher results with 93% accuracy, 92% precision, 94% recall, and 93% F1-score. Neural Network reached 96% accuracy, 95% precision, 97% recall, and 96% F1-score, while Recurrent Neural Network (RNN) achieved 95% accuracy, 94% precision, 96% recall, and 95% F1-score. Transformer-based models provided the best results with 97% accuracy, 96% precision, 98% recall, and 97% F1-score. This study adopts a literature analysis method by reviewing various articles and research that discuss the application of these algorithms in spam detection. In conclusion, the selection of the appropriate algorithm should be adjusted to the characteristics of the dataset, the complexity of the problem, and the availability of computational resources, as each algorithm has its own strengths and weaknesses in the context of spam detection.

Machine Learning Algorithm Prospectively Predicts Survival for High-Risk Patients Undergoing Radiotherapy: A Survival Analysis of SHIELD-RT

Catalysis has played a crucial role in energy sustainability, environment control, and chemical production, while the design of high‐performance catalysts is a key scientific question. In nature, biological organisms carry out catalysis with earth‐abundant metals, whereas modern industrial processes rely heavily on precious metals. This points out the necessity of designing state‐of‐the‐art catalysts with earth‐abundant elements to maintain sustainable catalysis. In this review, we will start with the fact that nature uses earth‐abundant metals to feed the planet, followed by a few successful examples of catalyst design for water oxidation. Then, we will systematically introduce the practical methods in computational catalyst design and their applications in the rational modification of EAM catalysts for various reactions. In addition, the roles of high‐throughput computations and artificial intelligence in this framework are summarized and discussed. We will also discuss the potential limitations of the framework and the strategies to overcome these challenges. Finally, we emphasize the importance of the synergistic efforts between theory and experiments in rational catalyst design with earth‐abundant elements.This article is categorized under:Structure and Mechanism &gt; Reaction Mechanisms and CatalysisStructure and Mechanism &gt; Computational Materials Science

Over the past decades, numerical modelling has become a powerful tool for rock mechanics applications. However, the accurate estimation of rock mass input parameters remains a significant challenge. Machine learning (ML) tools have recently been integrated to enhance and accelerate numerical modelling processes. In this paper, we demonstrate the novel use of ML tools for calibrating a state-of-the-art three-dimensional (3D) finite-element (FE) model of a kinematic structurally controlled failure event in an open-pit mine. The failure event involves the detachment of a large wedge, thus allowing for the accurate identification of the geometry of the rock joints. FE models are automatically generated according to estimated ranges of joint input parameters. Subsequently, ML tools are used to analyze the synthetic data and calibrate the strength parameters of the rock joints. Our findings reveal that a relatively small number of models are needed for this purpose, rendering ML a highly useful tool even for computationally demanding FE models.

Predictive Modeling of Hematopoietic Stem Cell Transplant Outcomes: Discovering the Role of Immunogenetic Features through Machine Learning Models

Machine learning algorithms are designed to identify efficiently and to predict accurately patterns within multivariate data. They provide analysts computational tools to aid predictive modelling and the interpretation of interactions between data and the phenomena under investigation. The analysis of large volumes of disparate multivariate geospatial data using machine learning algorithms therefore offers great promise to industry and research in the geosciences. Geoscience data are frequently characterised by a restriction in the number and distribution of direct observations, irreducible noise in these data and a high degree of intraclass variability and interclass similarity. The choice of machine learning algorithm, or algorithms and the details of how algorithms are applied must therefore be appropriate to the context of geoscience data. With this knowledge, I aim to employ machine learning as a means of understanding the spatial distribution of complex geological phenomena. I conduct a rigorous and comprehensive comparison of machine learning algorithms, representing the five general machine learning strategies, for supervised lithology classification applications. I also develop and test a novel method for obtaining robust estimates of the uncertainty associated with machine learning algorithm categorical predictions. The insights gained from these experiments leads to the further development and comparison of new methods for the incorporation of spatial-contextual information into machine learning supervised classifiers. In using machine learning algorithms for geoscience applications, I have developed bestpractice methodologies that address the challenges facing geoscientists for geospatial supervised classification. Guidelines are established that detail the preparation and integration of disparate spatial data, the optimisation of trained classifiers for a given application and the robust statistical and spatial evaluation of outputs. I demonstrate, through a case study in a region that is prospective for economic mineralisation, the combination of supervised and unsupervised machine learning algorithms for the critical appraisal of pre-existing geological maps and formulation of meaningful interpretations of geological phenomena. The experiments conducted as part of my research confirm the efficacy of machine learning algorithms to generate accurate geological maps representing a variety of terranes. I identify and explore key aspects of the spatial and statistical istributions of geoscience data that affect machine learning algorithm performance. My research clearly identifies Random Forests‚Äöv묢 as a good first-choice algorithm for the prediction of classes representing lithologies using commonly available multivariate geological and geophysical data. Furthermore, Random Forests prediction uncertainty is shown to be closely related to ambiguous and/or erroneous classifications and, thus provides a practical means of indicating variable levels of confidence. Spatial-contextual information is best incorporated into machine learning supervised classifiers via the pre-processing of input variables and/or the post-regularisation of classifications. My findings indicate that a trade-off between optimal predictive models and interpretable explanatory models exists, whereby, intuitively interpretable models are not necessarily the most accurate. The practical application of machine learning algorithms requires the implementation of three key stages: (1) data pre-processing; (2) algorithm training; and (3) prediction evaluation. This methodology provides the foundation for generating accurate and geologically meaningful predictions with minimal user intervention and assists in the formulation of robust interpretations of complex geological phenomena. For example, classifications obtained by Random Forests are useful for critically appraising interpreted geological maps. Clusters produced by Self-Organising Maps indicate the presence of discrete, spatially contiguous and geologically significant sub-classes within individual lithological units, which represent regions of contrasting primary composition and alteration styles. My results may be widely applied to a broad range of practical geoscience challenges such as ore deposit targeting, geo-hazard risk assessment, engineering and construction projects, hydrological and environmental modelling and ecological studies. The applications of machine learning algorithms detailed in this thesis align well with state-of-the-art Big Data online infrastructure and virtual laboratories currently emerging in Australia.

Natural products (NPs) produced by microorganisms and plants are a major source of drugs, herbicides, and fungicides. Thanks to recent advances in DNA sequencing, bioinformatics, and genome mining tools, a vast amount of data on NP biosynthesis has been generated over the years, which has been increasingly exploited to develop machine learning (ML) tools for NP discovery. In this review, we discuss the latest advances in developing and applying ML tools for exploring the potential NPs that can be encoded by genomic language and predicting the types of bioactivities of NPs. We also examine the technical challenges associated with the development and application of ML tools for NP research.

Introduction The multiple nutritional disorders producing the early decline of citrus productivity are commonly observed across the citrus belts of northeast India. This situation is further compounded by a mismatch between annual addition and consumption of fertilizers, in the backdrop of an erroneous diagnosis of nutrient imbalance. In this background, we attempted to diagnose nutrient balance in Khasi mandarin ( Citrus reticulata Blanco) orchards using several diagnostic tools comprising machine learning (ML) tools. Methods A database of soil available nutrients (KMn0 4 -N, Brays-P, NH 4 0Ac-K, DTPA-Fe, DTPA-Mn, DTPA-Cu, DTPA-Zn) and fruit yield documenting 180 Khasi mandarin orchards of seedling origin (10–30 years old with row-to-row distance of 4 m and trees 6 m apart) raised under rainfed conditions in the Meghalaya state of northeast India. Diagnosis methods were compared: the sufficiency level of available nutrients (SLAN), the basic cation saturation ratio (BCSR), the compositional nutrient diagnosis (CND), the diagnosis and recommendation integrated system (DRIS) and ML tools like random forest and xgboost. Results Soil test interpretation of a low-yielding and nutritionally imbalanced orchard differed among diagnostic methods. DRIS predicted deficient-to-low concentrations of Zn, Ca, P, N, and K; other nutrients like Fe, Cu, Mn, and Mg were at optimum-to-high concentrations. CND standards diagnosed Zn deficiency and Cu excess with potential agronomic manifestations for early decline in productivity. SLAN interpretation was highly skewed for Ca; moderately skewed for Mg, Cu and Zn, and unskewed for N, P, K, Fe and Mn. The accuracy of ML regression models relating nutrient expressions to fruit yield was invariably high, followed by SLAN. The ML xgboost regression model exhibited the highest accuracy in predicting fruit yield from soil test. Conversely, the BCSR, which considers only three cationic dual ratios, was inaccurate. There were distortions when relating concentration values to DRIS indices to determine ‘optimum’ concentration ranges. The ML classification models showed that concentration values were also less accurate than clr to classify data as true negative (TN) or true positive (TP). The xgboost classification model showed optimum ranges for N, P, Ca, Mg, Mn, and Cu; whereas K, Fe, and Zn fell below the lower limits. Conclusion ML, hence, as a classification approach, aided in discarding cases of poor yields and high yields showing luxury nutrient consumption or suboptimal nutrient levels. The soil test standards and site-by-site comparisons can further support site-specific nutrient management and precision fertilization. Considering Zn as the most deficient nutrient, Zn biofortification interventions are recommended to increase fruit yield and quality in Khasi mandarin.

ObjectiveEnhanced technology in computer and internet has driven scale and quality of data to be improved in various areas including healthcare sectors. Machine Learning (ML) has played a pivotal role in efficiently analyzing those big data, but a general misunderstanding of ML algorithms still exists in applying them (e.g., ML techniques can settle a problem of small sample size, or deep learning is the ML algorithm). This paper reviewed the research of diagnosing mental illness using ML algorithm and suggests how ML techniques can be employed and worked in practice.MethodsResearches about mental illness diagnostic using ML techniques were carefully reviewed. Five traditional ML algorithms-Support Vector Machines (SVM), Gradient Boosting Machine (GBM), Random Forest, Naïve Bayes, and K-Nearest Neighborhood (KNN)-frequently used for mental health area researches were systematically organized and summarized.ResultsBased on literature review, it turned out that Support Vector Machines (SVM), Gradient Boosting Machine (GBM), Random Forest, Naïve Bayes, and K-Nearest Neighborhood (KNN) were frequently employed in mental health area, but many researchers did not clarify the reason for using their ML algorithm though every ML algorithm has its own advantages. In addition, there were several studies to apply ML algorithms without fully understanding the data characteristics.ConclusionResearchers using ML algorithms should be aware of the properties of their ML algorithms and the limitation of the results they obtained under restricted data conditions. This paper provides useful information of the properties and limitation of each ML algorithm in the practice of mental health.

In recent years, additive manufacturing (AM) has garnered significant attention all over the world due to the exemplary benefits attained during design to achieving superior part quality. Researchers have also started utilizing machine learning (ML) tools to aid the AM process. Emphasis has been laid on the availability of ample datasets and the ease of their acquisition. The need for establishment of feature libraries has been highlighted. Different ML techniques and associated models such as Support Vector Machine (SVM), k-Nearest Neighbor (k-NN), Decision Trees (DT), Deep Convolution Network (DNN), and Convolutional Neural Network (CNN) are being used by researchers for optimization of parameters, defect detection, creation of online monitoring systems as well as predicting the powder spreading mechanism for AM. In fact, most ML tools are utilized either for classification or regression purposes. This paper focuses on the availability of the resources required to employ ML in AM, the applications of ML in AM, present limitations, and potential opportunities for extended use in future.