HyperUCB: Hyperparameter Optimization Using Contextual Bandits

AbstractAtomistic machine learning (AML) simulations are used in chemistry at an ever-increasing pace. A large number of AML models has been developed, but their implementations are scattered among different packages, each with its own conventions for input and output. Thus, here we give an overview of our MLatom 2 software package, which provides an integrative platform for a wide variety of AML simulations by implementing from scratch and interfacing existing software for a range of state-of-the-art models. These include kernel method-based model types such as KREG (native implementation), sGDML, and GAP-SOAP as well as neural-network-based model types such as ANI, DeepPot-SE, and PhysNet. The theoretical foundations behind these methods are overviewed too. The modular structure of MLatom allows for easy extension to more AML model types. MLatom 2 also has many other capabilities useful for AML simulations, such as the support of custom descriptors, farthest-point and structure-based sampling, hyperparameter optimization, model evaluation, and automatic learning curve generation. It can also be used for such multi-step tasks as Δ-learning, self-correction approaches, and absorption spectrum simulation within the machine-learning nuclear-ensemble approach. Several of these MLatom 2 capabilities are showcased in application examples.

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A Comparative Study of Machine Learning Models with Hyperparameter Optimization Algorithm for Mapping Mineral Prospectivity

Minerals ◽

10.3390/min11020159 ◽

2021 ◽

Vol 11 (2) ◽

pp. 159

Author(s):

Nan Lin ◽

Yongliang Chen ◽

Haiqi Liu ◽

Hanlin Liu

Keyword(s):

Machine Learning ◽

Swarm Intelligence ◽

Optimization Algorithm ◽

Geochemical Data ◽

Support Vector ◽

Learning Models ◽

Hyperparameter Optimization ◽

Mineral Prospectivity ◽

Swarm Intelligence Optimization ◽

Machine Learning Models

Selecting internal hyperparameters, which can be set by the automatic search algorithm, is important to improve the generalization performance of machine learning models. In this study, the geological, remote sensing and geochemical data of the Lalingzaohuo area in Qinghai province were researched. A multi-source metallogenic information spatial data set was constructed by calculating the Youden index for selecting potential evidence layers. The model for mapping mineral prospectivity of the study area was established by combining two swarm intelligence optimization algorithms, namely the bat algorithm (BA) and the firefly algorithm (FA), with different machine learning models. The receiver operating characteristic (ROC) and prediction-area (P-A) curves were used for performance evaluation and showed that the two algorithms had an obvious optimization effect. The BA and FA differentiated in improving multilayer perceptron (MLP), AdaBoost and one-class support vector machine (OCSVM) models; thus, there was no optimization algorithm that was consistently superior to the other. However, the accuracy of the machine learning models was significantly enhanced after optimizing the hyperparameters. The area under curve (AUC) values of the ROC curve of the optimized machine learning models were all higher than 0.8, indicating that the hyperparameter optimization calculation was effective. In terms of individual model improvement, the accuracy of the FA-AdaBoost model was improved the most significantly, with the AUC value increasing from 0.8173 to 0.9597 and the prediction/area (P/A) value increasing from 3.156 to 10.765, where the mineral targets predicted by the model occupied 8.63% of the study area and contained 92.86% of the known mineral deposits. The targets predicted by the improved machine learning models are consistent with the metallogenic geological characteristics, indicating that the swarm intelligence optimization algorithm combined with the machine learning model is an efficient method for mineral prospectivity mapping.

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