Starting from version 1.6, XGBoost has experimental support for multi-output regression and multi-label classification with Python package. Multi-label classification usually refers to targets that have multiple non-exclusive class labels. For instance, a movie can be simultaneously classified as both sci-fi and comedy. For detailed explanation of terminologies related to different multi-output models please refer to the scikit-learn user guide. Internally, XGBoost builds one model for each target similar to sklearn meta estimators, with the added benefit of reusing data and other integrated features like SHAP.

Artificial intelligence has deeply revolutionized the field of medicinal chemistry with many impressive applications, but the success of these applications requires a massive amount of training samples with high-quality annotations, which seriously limits the wide usage of data-driven methods. In this paper, we focus on the reaction yield prediction problem, which assists chemists in selecting high-yield reactions in a new chemical space only with a few experimental trials. To attack this challenge, we first put forth MetaRF, an attention-based differentiable random forest model specially designed for the few-shot yield prediction, where the attention weight of a random forest is automatically optimized by the meta-learning framework and can be quickly adapted to predict the performance of new reagents while given a few additional samples. To improve the few-shot learning performance, we further introduce a dimension-reduction based sampling method to determine valuable samples to be experimentally tested and then learned. Our methodology is evaluated on three different datasets and acquires satisfactory performance on few-shot prediction. In high-throughput experimentation (HTE) datasets, the average yield of our methodology's top 10 high-yield reactions is relatively close to the results of ideal yield selection.

Predicting mechanical properties in metal additive manufacturing (MAM) is vital to ensure the printed parts' performance, reliability, and whether they can fulfill requirements for a specific application. Conducting experiments to estimate mechanical properties in MAM processes, however, is a laborious and expensive task. Also, they can solely be designed for a particular material in a certain MAM process. Nonetheless, Machine learning (ML) methods, which are more flexible and cost-effective solutions, can be utilized to predict mechanical properties based on the processing parameters and material properties. To this end, in this work, a comprehensive framework for benchmarking ML for mechanical properties is introduced. An extensive experimental dataset is collected from more than 90 MAM articles and 140 MAM companies' data sheets containing MAM processing conditions, machines, materials, and resultant mechanical properties, including yield strength, ultimate tensile strength, elastic modulus, elongation, hardness as well as surface roughness. Physics-aware MAM featurization, adjustable ML models, and evaluation metrics are proposed to construct a comprehensive learning framework for mechanical properties prediction. Additionally, the Explainable AI method, i.e., SHAP analysis was studied to explain and interpret the ML models' predicted values for mechanical properties. Moreover, data-driven explicit models have been identified to estimate mechanical properties based on the processing parameters and material properties with more interpretability as compared to the employed ML models.

Class imbalance is a frequently occurring scenario in classification tasks. Learning from imbalanced data poses a major challenge, which has instigated a lot of research in this area. Data preprocessing using sampling techniques is a standard approach to deal with the imbalance present in the data. Since standard classification algorithms do not perform well on imbalanced data, the dataset needs to be adequately balanced before training. This can be accomplished by oversampling the minority class or undersampling the majority class. In this study, a novel hybrid sampling algorithm has been proposed. To overcome the limitations of the sampling techniques while ensuring the quality of the retained sampled dataset, a sophisticated framework has been developed to properly combine three different sampling techniques. Neighborhood Cleaning rule is first applied to reduce the imbalance. Random undersampling is then strategically coupled with the SMOTE algorithm to obtain an optimal balance in the dataset. This proposed hybrid methodology, termed "SMOTE-RUS-NC", has been compared with other state-of-the-art sampling techniques. The strategy is further incorporated into the ensemble learning framework to obtain a more robust classification algorithm, termed "SRN-BRF". Rigorous experimentation has been conducted on 26 imbalanced datasets with varying degrees of imbalance. In virtually all datasets, the proposed two algorithms outperformed existing sampling strategies, in many cases by a substantial margin. Especially in highly imbalanced datasets where popular sampling techniques failed utterly, they achieved unparalleled performance. The superior results obtained demonstrate the efficacy of the proposed models and their potential to be powerful sampling algorithms in imbalanced domain.

You're looking for a complete Decision tree course that teaches you everything you need to create a Decision tree/ Random Forest/ XGBoost model in R, right? You've found the right Decision Trees and tree based advanced techniques course! How this course will help you? A Verifiable Certificate of Completion is presented to all students who undertake this Machine learning advanced course. If you are a business manager or an executive, or a student who wants to learn and apply machine learning in Real world problems of business, this course will give you a solid base for that by teaching you some of the advanced technique of machine learning, which are Decision tree, Random Forest, Bagging, AdaBoost and XGBoost.

Gastric cancer remains an enormous threat to human health. It is extremely significant to make a clear diagnosis and timely treatment of gastrointestinal tumors. The traditional diagnosis method (endoscope, surgery, and pathological tissue extraction) of gastric cancer is usually invasive, expensive, and time-consuming. The machine learning method is fast and low-cost, which breaks through the limitations of the traditional methods as we can apply the machine learning method to diagnose gastric cancer. This work aims to construct a cheap, non-invasive, rapid, and high-precision gastric cancer diagnostic model using personal behavioral lifestyles and non-invasive characteristics. A retrospective study was implemented on 3,630 participants. The developed models (extreme gradient boosting, decision tree, random forest, and logistic regression) were evaluated by cross-validation and the generalization ability in our test set. We found that the model developed using fingerprints based on the extreme gradient boosting (XGBoost) algorithm produced better results compared with the other models. The overall accuracy of which test set was 85.7%, AUC was 89.6%, sensitivity 78.7%, specificity 76.9%, and positive predictive values 73.8%, verifying that the proposed model has significant medical value and good application prospects.

Pharmaceutical companies operate in a strictly regulated and highly risky environment in which a single slip can lead to serious financial implications. Accordingly, the announcements of clinical trial results tend to determine the future course of events, hence being closely monitored by the public. In this work, we provide statistical evidence for the result promulgation influence on the public pharma market value. Whereas most works focus on retrospective impact analysis, the present research aims to predict the numerical values of announcement-induced changes in stock prices. For this purpose, we develop a pipeline that includes a BERT-based model for extracting sentiment polarity of announcements, a Temporal Fusion Transformer for forecasting the expected return, a graph convolution network for capturing event relationships, and gradient boosting for predicting the price change. The challenge of the problem lies in inherently different patterns of responses to positive and negative announcements, reflected in a stronger and more pronounced reaction to the negative news. Moreover, such phenomenon as the drop in stocks after the positive announcements affirms the counterintuitiveness of the price behavior. Importantly, we discover two crucial factors that should be considered while working within a predictive framework. The first factor is the drug portfolio size of the company, indicating the greater susceptibility to an announcement in the case of small drug diversification. The second one is the network effect of the events related to the same company or nosology. All findings and insights are gained on the basis of one of the biggest FDA (the Food and Drug Administration) announcement datasets, consisting of 5436 clinical trial announcements from 681 companies over the last five years.

In recent years WiFi became the primary source of information to locate a person or device indoor. Collecting RSSI values as reference measurements with known positions, known as WiFi fingerprinting, is commonly used in various positioning methods and algorithms that appear in literature. However, measuring the spatial distance between given set of WiFi fingerprints is heavily affected by the selection of the signal distance function used to model signal space as geospatial distance. In this study, the authors proposed utilization of machine learning to improve the estimation of geospatial distance between fingerprints. This research examined data collected from 13 different open datasets to provide a broad representation aiming for general model that can be used in any indoor environment. The proposed novel approach extracted data features by examining a set of commonly used signal distance metrics via feature selection process that includes feature analysis and genetic algorithm. To demonstrate that the output of this research is venue independent, all models were tested on datasets previously excluded during the training and validation phase. Finally, various machine learning algorithms were compared using wide variety of evaluation metrics including ability to scale out the test bed to real world unsolicited datasets.

Imbalanced domain learning aims to produce accurate models in predicting instances that, though underrepresented, are of utmost importance for the domain. Research in this field has been mainly focused on classification tasks. Comparatively, the number of studies carried out in the context of regression tasks is negligible. One of the main reasons for this is the lack of loss functions capable of focusing on minimizing the errors of extreme (rare) values. Recently, an evaluation metric was introduced: Squared Error Relevance Area (SERA). This metric posits a bigger emphasis on the errors committed at extreme values while also accounting for the performance in the overall target variable domain, thus preventing severe bias. However, its effectiveness as an optimization metric is unknown. In this paper, our goal is to study the impacts of using SERA as an optimization criterion in imbalanced regression tasks. Using gradient boosting algorithms as proof of concept, we perform an experimental study with 36 data sets of different domains and sizes. Results show that models that used SERA as an objective function are practically better than the models produced by their respective standard boosting algorithms at the prediction of extreme values. This confirms that SERA can be embedded as a loss function into optimization-based learning algorithms for imbalanced regression scenarios.

To recap, XGBoost stands for Extreme Gradient Boosting and is a supervised learning algorithm that falls under the gradient-boosted decision tree (GBDT) family of machine learning algorithms. They make their predictions based on combining a set of weaker models and evaluate other decision trees through if-then-else true/false feature questions. They are created in sequential form to assess and estimate the probability of producing a correct decision. Before we get into the tuning of XGBoost hyperparamters, let's understand why tuning is important Hyperparameter tuning is a vital part of improving the overall behavior and performance of a machine learning model. It is a type of parameter that is set before the learning process and happens outside of the model.