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Data-augmentation for graph neural network learning of the relaxed energies of unrelaxed structures

npj Computational Materials 2022年第1期8卷 2037-2043页

作者： jason gibson Ajinkya Hire Richard G.Hennig Department of Materials Science and Engineering University of FloridaGainesvilleFL32611USA Quantum Theory Project University of FloridaGainesvilleFL32611USA

Computational materials discovery has grown in utility over the past decade due to advances in computing power and crystal structure prediction algorithms(CSPA).However,the computational cost of the ab initio calculations required by CSPA limits its utility to small unit cells,reducing the compositional and structural space the algorithms can *** studies have bypassed unneeded ab initio calculations by utilizing machine learning to predict the stability of a ***,graph neural networks trained on large datasets of relaxed structures display high fidelity in predicting formation ***,the geometries of structures produced by CSPA deviate from the relaxed state,which leads to poor predictions,hindering the model’s ability to filter unstable *** remedy this behavior,we propose a simple,physically motivated,computationally efficient perturbation technique that augments training data,improving predictions on unrelaxed structures by 66%.Finally,we show how this error reduction can accelerate CSPA.

关键词： material relaxed utilizing

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Enhancement in ballistic performance of composite hard armor through carbon nanotubes

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International Journal of Smart and Nano Materials 2013年第4期4卷 212-228页

作者： jason gibson James McKee Gregory Freihofer Seetha Raghavan Jihua Gou Department of Mechanical and Aerospace Engineering University of Central FloridaOrlando 32816FLUSA

The use of carbon nanotubes in composite hard armor is discussed in this *** processing techniques to make various armor composite panels consisting of Kevlar■29 woven fabric in an epoxy matrix and the subsequent V50 test results for both 44 caliber soft-point rounds and 30 caliber FSP(fragment simulated projectile)threats are presented.A 6.5%improvement in the V50 test results was found for a combination of 1.65 wt%loading of carbon nanotubes and 1.65 wt%loading of milled *** failure mechanism of carbon nanotubes during the ballistic event is discussed through scanning electron microscope images of the panels after the *** Spectroscopy was also utilized to evaluate the residual strain in the Kevlar■29 fibers post *** Raman Spectroscopy shows a Raman shift of 25 cm^(−1) for the Kevlar■29 fiber utilized in the composite panel that had an enhancement in the V50 performance by using milled fiber and multi-walled carbon *** both scenarios where an improvement was made and other panels without any improvement allows for understanding of how loading levels and synergistic effects between carbon nanotubes and milled fibers can further enhance ballistic performance.

关键词： carbon nanotubes ballistic composites composite armor nanocomposite materials

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Aberrant expression of Twist1 in diseased articular cartilage and a potential role in the modulation of osteoarthritis severity

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Genes & Diseases 2016年第1期3卷 88-99页

作者： Rosa M.Guzzo Farhang Alaee David Paglia jason D.gibson Douglas Spicer Hicham Drissi Department of Orthopaedic Surgery UConn HealthFarmingtonCTUSA Stem Cell Institute UConn HealthFarmingtonCTUSA Center for Molecular Medicine Maine Medical Center Research InstituteScarboroughMEUSA Present address:Department of Biomedical Sciences College of Osteopathic MedicineUniversity of New EnglandBiddefordMEUSA

The bHLH transcription factor Twist1 has emerged as a negative regulator of chondrogenesis in skeletal progenitor cells and as an inhibitor of maturation in growth plate ***,its role in articular cartilage remains *** we examine Twist1 expression during re-differentiation of expanded human articular chondrocytes,the distribution of Twist1 proteins in normal versus OA human articular cartilage,and its role in modulating OA development in *** levels of Twist1 transcripts were detected by qPCR analyses of expanded de-differentiated human articular chondrocytes that had acquired mesenchymal-like *** induction of hallmark cartilage genes by Bmp-2 mediated chondrogenic differentiation was paralleled by the dramatic suppression of Twist1 in *** normal human articular cartilage,Twist1-expressing chondrocytes were most abundant in the superficial zone with little to no expression in the middle and deep ***,our analyses revealed a higher proportion of deep zone articular chondrocytes expressing Twist1 in human OA cartilage as compared to normal articular ***,Twist1 expression was prominent within proliferative cell clusters near fissure sites in more severely affected OA *** assess the role of Twist1 in OA pathophysiology,we subjected wild type mice and transgenic mice with gain of Twist1 function in cartilage to surgical destabilization of the medial *** 12 weeks post-surgery,micro-CT and histological analyses revealed attenuation of the OA phenotype in Twist1 transgenic mice compared to wild type ***,the data reveal a role for Twist in articular cartilage maintenance and the attenuation of cartilage degeneration.

关键词： Articular cartilage Chondrocytes DMM Osteoarthritis Twist1

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前车可鉴

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汽车测试报告 2016年第5期 20-25页

作者： jason BARLOW DREW gibson Tony

这个少车史上最著名的故事始于1963年5月。话说美国巨头福特与当时创派不过16年的意大利新进法拉利眉目传情多个月后，

关键词：法拉利意大利福特

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