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1. Evaluation of random forests for short-term daily streamflow forecasting in rainfall- and snowmelt-driven watersheds

   https://doi.org/10.5194/hess-25-2997-2021  

   Pham, Leo Triet; Luo, Lifeng; Finley, Andrew (January 2021, Hydrology and Earth System Sciences)

   null (Ed.)

   Abstract. In the past decades, data-driven machine-learning (ML) models have emerged as promising tools for short-term streamflow forecasting. Among other qualities, the popularity of ML models for such applications is due to their relative ease in implementation, less strict distributional assumption, and competitive computational and predictive performance. Despite the encouraging results, most applications of ML for streamflow forecasting have been limited to watersheds in which rainfall is the major source of runoff. In this study, we evaluate the potential of random forests (RFs), a popular ML method, to make streamflow forecasts at 1 d of lead time at 86 watersheds in the Pacific Northwest. These watersheds cover diverse climatic conditions and physiographic settings and exhibit varied contributions of rainfall and snowmelt to their streamflow. Watersheds are classified into three hydrologic regimes based on the timing of center-of-annual flow volume: rainfall-dominated, transient, and snowmelt-dominated. RF performance is benchmarked against naïve and multiple linear regression (MLR) models and evaluated using four criteria: coefficient of determination, root mean squared error, mean absolute error, and Kling–Gupta efficiency (KGE). Model evaluation scores suggest that the RF performs better in snowmelt-driven watersheds compared to rainfall-driven watersheds. The largest improvements in forecasts compared to benchmark models are found among rainfall-driven watersheds. RF performance deteriorates with increases in catchment slope and soil sandiness. We note disagreement between two popular measures of RF variable importance and recommend jointly considering these measures with the physical processes under study. These and other results presented provide new insights for effective application of RF-based streamflow forecasting. 

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2. High-throughput Alloy and Process Design for Metal Additive Manufacturing

   Sheikh, S.; Vela, B.; Honarmandi, P.; Morcos, P.; Shoukr, D.; Abdelrahman, M. K.; Karaman, I.; Elwany, A.; Arroyave, R. (April 2023, arXivorg)

   Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to explore using solely experimental means. In this work, we develop a high-throughput (HTP) computational framework to guide the search for highly printable alloys and appropriate processing parameters. The framework uses material properties from stateof- the-art databases, processing parameters, and simulated melt pool profiles to predict processinduced defects, such as lack-of-fusion, keyholing, and balling. We accelerate the printability assessment using a deep learning surrogate for a thermal model, enabling a 1,000-fold acceleration in assessing the printability of a given alloy at no loss in accuracy when compared with conventional physics-based thermal models. We verify and validate the framework by constructing printability maps for the CoCrFeMnNi Cantor alloy system and comparing our predictions to an exhaustive ’in-house’ database. The framework enables the systematic investigation of the printability of a wide range of alloys in the broader Co-Cr-Fe-Mn-Ni HEA system. We identified the most promising alloys that were suitable for high-temperature applications and had the narrowest solidification ranges, and that was the least susceptible to balling, hot-cracking, and the formation of macroscopic printing defects. A new metric for the global printability of an alloy is constructed and is further used for the ranking of candidate alloys. The proposed framework is expected to be integrated into ICME approaches to accelerate the discovery and optimization of novel high-performance, printable alloys. 

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3. Machine-Learning-Based Thermal Conductivity Prediction for Additively Manufactured Alloys

   https://doi.org/10.3390/jmmp7050160  

   Bhandari, Uttam; Chen, Yehong; Ding, Huan; Zeng, Congyuan; Emanet, Selami; Gradl, Paul R.; Guo, Shengmin (October 2023, Journal of Manufacturing and Materials Processing)

   Thermal conductivity (TC) is greatly influenced by the working temperature, microstructures, thermal processing (heat treatment) history and the composition of alloys. Due to computational costs and lengthy experimental procedures, obtaining the thermal conductivity for novel alloys, particularly parts made with additive manufacturing, is difficult and it is almost impossible to optimize the compositional space for an absolute targeted value of thermal conductivity. To address these difficulties, a machine learning method is explored to predict the TC of additive manufactured alloys. To accomplish this, an extensive thermal conductivity dataset for additively manufactured alloys was generated for several AM alloy families (nickel, copper, iron, cobalt-based) over various temperatures (300–1273 K). This unique dataset was used in training and validating machine learning models. Among the five different regression machine learning models trained with the dataset, extreme gradient boosting performs the best as compared with other models with an R2 score of 0.99. Furthermore, the accuracy of this model was tested using Inconel 718 and GRCop-42 fabricated with laser powder bed fusion-based additive manufacture, which have never been observed by the extreme gradient boosting model, and a good match between the experimental results and machine learning prediction was observed. The average mean error in predicting the thermal conductivity of Inconel 718 and GRCop-42 at different temperatures was 3.9% and 2.08%, respectively. This paper demonstrates that the thermal conductivity of novel AM alloys could be predicted quickly based on the dataset and the ML model. 

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4. Predicting Elastic Constants of Refractory Complex Concentrated Alloys Using Machine Learning Approach

   https://doi.org/10.3390/ma15144997  

   Bhandari, Uttam; Ghadimi, Hamed; Zhang, Congyan; Yang, Shizhong; Guo, Shengmin (July 2022, Materials)

   Refractory complex concentrated alloys (RCCAs) have drawn increasing attention recently owing to their balanced mechanical properties, including excellent creep resistance, ductility, and oxidation resistance. The mechanical and thermal properties of RCCAs are directly linked with the elastic constants. However, it is time consuming and expensive to obtain the elastic constants of RCCAs with conventional trial-and-error experiments. The elastic constants of RCCAs are predicted using a combination of density functional theory simulation data and machine learning (ML) algorithms in this study. The elastic constants of several RCCAs are predicted using the random forest regressor, gradient boosting regressor (GBR), and XGBoost regression models. Based on performance metrics R-squared, mean average error and root mean square error, the GBR model was found to be most promising in predicting the elastic constant of RCCAs among the three ML models. Additionally, GBR model accuracy was verified using the other four RHEAs dataset which was never seen by the GBR model, and reasonable agreements between ML prediction and available results were found. The present findings show that the GBR model can be used to predict the elastic constant of new RHEAs more accurately without performing any expensive computational and experimental work. 

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5. Elemental diffusion coefficient prediction in conventional alloys using machine learning

   https://doi.org/10.1063/5.0222001  

   Kulathuvayal, Arjun S; Rao, Yi; Su, Yanqing (December 2024, Chemical Physics Reviews)

   This paper presents the Machine Learned Diffusion Coefficient Estimator, a comprehensive machine learning framework designed to predict diffusion coefficients in impure metallic (IM) and multi-component alloy (MCA) media. The framework incorporates five machine learning models, each tailored to specific diffusion modes: (1) impurity and (2) self-diffusion in IM media, and (3) self, (4) impurity, and (5) chemical diffusion in MCA media. These models use statistical aggregations of atomic descriptors for both the diffusing elements and the diffusion media, along with the temperature of the diffusion process, as features. Models are trained using the random forest and deep neural network algorithms, with performance evaluated through the coefficient of determination (R2), mean squared error (MSE), and uncertainty estimates. The models within this framework achieve an impressive R2 score above 0.90 with MSE less than 10−16 m2/s, demonstrating high predictive accuracy and reliability for diffusion coefficient. 

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