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Atomistic Line Graph Neural Network.for improved materials property predictions

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npj Computational Materials 2021年第1期7卷 1691-1698页

作者： kamal Choudhary Brian DeCost Materials Measurement Laboratory National Institute of Standards and TechnologyGaithersburgMD 20899USA Theiss ResearchLa Jolla California 92037USA DeepMaterials LLC Silver SpringMD 20906USA

Graph neural network.(GNN)have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning *** most existing GNN models for atomistic predictions are based on atomic distance information,they do not explicitly incorporate bond angles,which are critical for distinguishing many atomic ***,many material properties are k.own to be sensitive to slight changes in bond *** present an Atomistic Line Graph Neural Network.ALIGNN),a GNN architecture that performs message passing on both the interatomic bond graph and its line graph corresponding to bond *** demonstrate that angle information can be explicitly and efficiently included,leading to improved performance on multiple atomistic prediction *** ALIGNN models for predicting 52 solid-state and molecular properties available in the JARVIS-DFT,Materials project,and QM9 *** can outperform some previously reported GNN models on atomistic prediction task. by up to 85%in accuracy with better or comparable model training speed.

关键词： explicitly property passing

Designing high-TC superconductors with BCS-inspired screening,density functional theory,and deep-learning

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npj Computational Materials 2022年第1期8卷 2331-2342页

作者： kamal Choudhary k.vin Garrity Material Measurement Laboratory GaithersburgMD20899USA National Institute of Standards and Technology GaithersburgMD20899USA Theiss Research La JollaCA92037USA

We develop a multi-step work.low for the discovery of conventional superconductors,starting with a Bardeen–Cooper–Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of ***,we perform electron-phonon coupling calculations for 1058 of them to establish a large and systematic database of BCS superconducting *** the McMillan-Allen-Dynes formula,we identify 105 dynamically stable materials with transition temperatures,TC≥5 ***,we analyze trends in our dataset and individual materials including MoN,VC,VTe,k._(6),Ru_(3)NbC,V_(3)Pt,ScN,LaN_(2),RuO_(2),and *** demonstrate that deep-learning(DL)models can predict superconductor properties faster than direct first-principles ***,we find that by predicting the Eliashberg function as an intermediate quantity,we can improve model performance versus a direct DL prediction of *** apply the trained models on the crystallographic open database and pre-screen candidates for further DFT calculations.

关键词： database BCS faster

State of the science and challenges of breeding landscape plants with ecological function

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Horticulture Research 2015年第1期2卷 317-324页

作者： H Dayton Wilde kamal J k.Gandhi Gregory Colson Horticulture Department University of GeorgiaAthensGA 30602USA Daniel B Warnell School of Forestry&Natural Resources University of GeorgiaAthensGA 30602USA Department of Agricultural and Applied Economics University of GeorgiaAthensGA 30602USA

Exotic plants dominate esthetically-managed landscapes,which cover 30–40 million hectares in the United States *** ecological studies have found that landscaping with exotic plant species can reduce biodiversity on multiple trophic *** support biodiversity in urbanized areas,the increased use of native landscaping plants has been advocated by conservation groups and US federal and state agencies.A major challenge to scaling up the use of native species in landscaping is providing ornamental plants that are both ecologically functional and economically *** on ecological and economic constraints,accelerated breeding approaches could be applied to ornamental trait development in native *** review examines the impact of landscaping choices on biodiversity,the current status of breeding and selection of native ornamental plants,and the interdisciplinary research needed to scale up landscaping plants that can support native biodiversity.

关键词： breeding landscape ecological

EXISTENCE AND NONEXISTENCE OF SOLUTIONS FOR A HARMONIC EQUATION WITH CRITICAL NONLINEARITY

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Acta Mathematica Scientia 2016年第5期36卷 1305-1316页

作者： kamal OULD BOUH Department of Mathematics College of Sciences Taibah University

This paper is concerned with the harmonic equation(P;) : ?u = 0, u > 0 in B;and ?u/?ν+(（n-2）/2)u =(（n-2）/2) k.;on S;where B;is the unit ball in R;, n ≥ 4 with Euclidean metric g;, ?B;= S;is its boundary, k.is a function on S;and ε is a small positive parameter. We construct solutions of the subcritical equation(P;) which blow up at one critical point of k. We give also a sufficient condition on the function k.to ensure the nonexistence of solutions for(P;) which blow up at one point. Finally, we prove a nonexistence result of single peak.d solutions for the supercritical equation(P;).

关键词： variational problem critical points harmonic equation mean curvature critical exponent

Pre-treatment of rock. prior to comminution--A critical review of present practices

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International Journal of Mining Science and Technology 2017年第2期27卷 339-348页

作者： Somani Aditya Nandi Tapas k. Pal Samir k. Majumder Arun k. Department of Mining Engineering Indian Institute of TechnologyKharagpur 721302India Cryogenic Engineering Centre Indian Institute of TechnologyKharagpur 721302India

It has been an established fact that comminution processes, crushing and grinding, are most energy intensive processes which account for more than half of the total energy consumed in mineral *** alternative pre-treatment methods have been tried by experts around the globe. Although these methods yielded positive results in terms of reduction in energy consumption in crushing and particularly, in grinding operations at laboratory scale, their industrial application still remains an unresolved issue and challenge. Present review paper describes each one of these methods along with outcome of earlier studies and issues that need to be addressed through further rigorous experimental *** also suggests the direction in which future studies can be carried out to meet the primary objective of mak.ng comminution processes more energy efficient than today they are.

关键词： Comminution Rock.break.ge Microwave Thermal shock

Fixed Point Theorems for(p, q)-Quasi-Contraction Mappings in Cone Metric Spaces

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Chinese Annals of Mathematics,Series B 2016年第2期37卷 211-220页

作者： Wajdi CHAk.R Abdelaziz GHRIBI aref JERIBI Bilel k.ICHEN Higher Institute of Applied Biology Medenine El Jorf Road Km 22MedenineTunisia Higher Institute of Business Administration of Sfax Airport Road Km 4 B.P.N1013 3018 B.P.1013SfaxTunisia Department of Mathematics Faculty of Science of SfaxSoukra Road Km 3.5B.P.11713000SfaxTunisia Department of Mathematics Preparatory Engineering InstituteMenzel Chaker Road Km 0.5B.P.1172-3018SfaxTunisia

In this work. the authors introduce the concept of(p, q)-quasi-contraction mapping in a cone metric space. We prove the existence and uniqueness of a fixed point for a(p, q)-quasi-contraction mapping in a complete cone metric space. The results of this paper generalize and unify further fixed point theorems for quasi-contraction, convex contraction mappings and two-sided convex contraction of order 2.

关键词： Fixed points (p q)-Quasi-contractions Cone metric space

Effects of P301L-TAU on post-translational modifications of microtubules in human iPSC-derived cortical neurons and TAU transgenic mice

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Neural Regeneration Research 2025年第8期20卷 2348-2360页

作者： Mohamed Aghyad Al k.bbani Christoph k.hler Hans Zempel Institute of Human Genetics Faculty of Medicine and University Hospital CologneUniversity of CologneCologneGermany Center for Molecular Medicine Cologne(CMMC) University of CologneCologneGermany Center Anatomy Department ⅡMedical FacultyUniversity of CologneCologneGermany

TAU is a microtubule-associated protein that promotes microtubule assembly and stability in the *** is missorted and aggregated in an array of diseases k.own as *** are essential for neuronal function and regulated via a complex set of post-translational modifications,changes of which affect microtubule stability and dynamics,microtubule interaction with other proteins and cellular structures,and mediate recruitment of microtubule-severing *** impairment of microtubule dynamics causes neuronal dysfunction,we hypothesize cognitive impairment in human disease to be impacted by impairment of microtubule *** therefore aimed to study the effects of a disease-causing mutation of TAU(P301L)on the levels and localization of microtubule post-translational modifications indicative of microtubule stability and dynamics,to assess whether P301L-TAU causes stability-changing modifications to *** investigate TAU localization,phosphorylation,and effects on tubulin post-translational modifications,we expressed wild-type or P301L-TAU in human MAPT-k. induced pluripotent stem cell-derived neurons(i Neurons)and studied TAU in neurons in the hippocampus of mice transgenic for human P301L-TAU(p R5 mice).Human neurons expressing the longest TAU isoform(2N4R)with the P301L mutation showed increased TAU phosphorylation at the AT8,but not the p-Ser-262 epitope,and increased polyglutamylation and acetylation of microtubules compared with endogenous TAU-expressing neurons.P301L-TAU showed pronounced somatodendritic presence,but also successful axonal enrichment and a similar axodendritic distribution comparable to exogenously expressed 2N4R-wildtype-TAU.P301L-TAU-expressing hippocampal neurons in transgenic mice showed prominent missorting and tauopathy-typical AT8-phosphorylation of TAU and increased polyglutamylation,but reduced acetylation,of microtubules compared with non-transgenic *** sum,P301L-TAU results in changes in micr

关键词： human induced pluripotent stem cell microtubules P301L pR5 mice TAU tauopathy tubulin code

Flexural response of doubly curved laminated composite shells

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Science China(Physics,Mechanics & Astronomy) 2013年第4期56卷 812-817页

作者： SHARMA Ambuj UPADHYAY A. k. SHUk.A k. k. Department of Applied Mechanics MNNIT Allahabad-211004 India

In the present work. analytical solutions for laminated composite doubly curved panels on rectangular plan form undergoing small deformations and subjected to uniformly distributed transverse load have been obtained. The problem is formulated using first order shear deformation theory. The spatial descretization of the linear differential equations is carried out using fast converging finite double Chebyshev series. The effect of panel thick.ess, curvature, boundary conditions, lamination scheme as well as material property on the static response of panel has been investigated in detail.

关键词： doubly curved panel analytical Chebyshev static rectangular plan form

Oxygen Barrier of Multiwalled Carbon Nanotube/Polymethyl Methacrylate Nanocomposites Prepared by in situ Method

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Journal of Materials Science & Technology 2012年第5期28卷 391-395页

作者： Ajaya k. Pradhan Sarat k. Swain Department of Chemistry North Orissa University Takatpur Baripada 757003 India Department of Chemistry Veer Surendra Sai University of Technology Burla Sambalpur 768018 India

Multiwalled carbon nanotubes （MWCNTs）/poly（methyl methacrylate）（PMMA） nanocomposites were prepared by ultrasonic assisted emulsifier free emulsion polymerization technique with variable concentration of functionalized carbon nanotubes. MWCNTs were functionalized with H 2 SO 4 and HNO 3 with continuing sonication and polished by H 2 O 2 . The appearance of Fourier transform infrared absorption bands in the PMMA/MWCNT nanocomposites showed that the functionalized MWCNT interacted chemically with PMMA macromolecules. The surface morphology of functionalized MWCNT and PMMA/MWCNT nanocomposites were studied by scanning electron microscopy. The dispersion of MWCNT in PMMA matrix was evidenced by high resolution transmission electron microscopy. The oxygen permeability of PMMA/MWCNT nanocomposites gradually decreased with increasing MWCNT concentrations.

关键词： Nanocomposites Morphology Permeability Dispersion