Knowing the rate at which particle radiation releases energy in a material,the“stopping power,”is key to designing nuclear reactors,medical treatments,semiconductor and quantum materials,and many other *** the nucle...
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Knowing the rate at which particle radiation releases energy in a material,the“stopping power,”is key to designing nuclear reactors,medical treatments,semiconductor and quantum materials,and many other *** the nuclear contribution to stopping power,i.e.,elastic scattering between atoms,is well understood in the literature,the route for gathering data on the electronic contribution has for decades remained costly and reliant on many simplifying assumptions,including that materials are *** establish a method that combines time-dependent density functional theory(TDDFT)and machine learning to reduce the time to assess new materials to hours on a supercomputer and provide valuable data on how atomic details influence electronic *** approach uses TDDFT to compute the electronic stopping from first principles in several directions and then machine learning to interpolate to other directions at a cost of 10 million times fewer *** demonstrate the combined approach in a study of proton irradiation in aluminum and employ it to predict how the depth of maximum energy deposition,the“Bragg Peak,”varies depending on the incident angle—a quantity otherwise inaccessible to modelers and far outside the scales of quantum mechanical *** lack of any experimental information requirement makes our method applicable to most materials,and its speed makes it a prime candidate for enabling quantum-to-continuum models of radiation *** prospect of reusing valuable TDDFT data for training the model makes our approach appealing for applications in the age of materials datascience.
Accidents caused by drivers who exhibit unusual behavior are putting road safety at ever-greater risk. When one or more vehicle nodes behave in this way, it can put other nodes in danger and result in potentially cata...
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Identifying drug–target interactions (DTIs) is a critical step in both drug repositioning. The labor-intensive, time-consuming, and costly nature of classic DTI laboratory studies makes it imperative to create effici...
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Effective management of electricity consumption (EC) in smart buildings (SBs) is crucial for optimizing operational efficiency, cost savings, and ensuring sustainable resource utilization. Accurate EC prediction enabl...
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A silicon solar cell with a power conversion efficiency (PCE)of 4% was born in Bell Lab in 1954, seven decades ago. Today,silicon solar cells have reached an efficiency above 25%and achieved pervasive commercial succe...
A silicon solar cell with a power conversion efficiency (PCE)of 4% was born in Bell Lab in 1954, seven decades ago. Today,silicon solar cells have reached an efficiency above 25%and achieved pervasive commercial success [1]. In spite of the steady improvement in efficiency, the interest and enthusiasm in search for new materials and innovative device architectures for newgeneration solar cells have never diminished or subsided;
Materials datasets usually contain many redundant(highly similar)materials due to the tinkering approach historically used in material *** redundancy skews the performance evaluation of machine learning(ML)models when...
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Materials datasets usually contain many redundant(highly similar)materials due to the tinkering approach historically used in material *** redundancy skews the performance evaluation of machine learning(ML)models when using random splitting,leading to overestimated predictive performance and poor performance on out-of-distribution *** issue is well-known in bioinformatics for protein function prediction,where tools like CD-HIT are used to reduce redundancy by ensuring sequence similarity among samples greater than a given *** this paper,we survey the overestimated ML performance in materials science for material property prediction and propose MD-HIT,a redundancy reduction algorithm for material *** MD-HIT to composition-and structure-based formation energy and band gap prediction problems,we demonstrate that with redundancy control,the prediction performances of the ML models on test sets tend to have relatively lower performance compared to the model with high redundancy,but better reflect models’true prediction capability.
Automated detection of plant diseases is crucial as it simplifies the task of monitoring large farms and identifies diseases at their early stages to mitigate further plant degradation. Besides the decline in plant he...
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Background: Human physical activity recognition is challenging in various research eras, such as healthcare, surveillance, senior monitoring, athletics, and rehabilitation. The use of various sensors has attracted out...
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In an Internet of Things (IoT) assisted Wireless Sensor Network (WSN), the location of the Base Station (BS) remains important. BS serves as the central hub for data collection, aggregation and communication within th...
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Disastrous situations pose a formidable challenge, testing our resilience against nature's fury and the race against time to prevent the loss of human life. It is noted that in such situations that Microblogging p...
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