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| 1 | Machine-learned multi-system surrogate models for materials prediction显示文摘Surrogate machine-learning models are transforming computational materials science by predicting properties of materials with the accuracy of ab initio methods at a fraction of the computational cost.We demonstrate surrogate models that simultaneously interpolate energies of different materials on a dataset of 10 binary alloys(AgCu,AlFe,AlMg,AlNi,AlTi,CoNi,CuFe,CuNi,FeV,and NbNi)with 10 different species and all possible fcc,bcc,and hcp structures up to eight atoms in the unit cell,15,950 structures in total.We find that the deviation of prediction errors when increasing the number of simultaneously modeled alloys is<1 meV/atom.Several state-of-the-art materials representations and learning algorithms were found to qualitatively agree on the prediction errors of formation enthalpy with relative errors of<2.5% for all systems. | Chandramouli Nyshadham Matthias Rupp Brayden Bekker Alexander V.Shapeev Tim Mueller Conrad W.Rosenbrock Gábor Csányi David W.Wingate Gus L.W.Hart | 2019 | npj Computational Materials2019，，1： | 8 |
| 2 | Machine-learned interatomic potentials for alloys and alloy phase diagrams显示文摘We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions.We compare two different approaches.Moment tensor potentials(MTPs)are polynomial-like functions of interatomic distances and angles.The Gaussian approximation potential(GAP)framework uses kernel regression,and we use the smooth overlap of atomic position(SOAP)representation of atomic neighborhoods that consist of a complete set of rotational and permutational invariants provided by the power spectrum of the spherical Fourier transform of the neighbor density.Both types of potentials give excellent accuracy for a wide range of compositions,competitive with the accuracy of cluster expansion,a benchmark for this system.While both models are able to describe small deformations away from the lattice positions,SOAP-GAP excels at transferability as shown by sensible transformation paths between configurations,and MTP allows,due to its lower computational cost,the calculation of compositional phase diagrams.Given the fact that both methods perform nearly as well as cluster expansion but yield off-lattice models,we expect them to open new avenues in computational materials modeling for alloys. | Conrad W.Rosenbrock Konstantin Gubaev Alexander VShapeev Livia B.Pártay Noam Bernstein Gábor Csányi Gus L.W.Hart | 2021 | npj Computational Materials2021，，1： | 5 |
| 3 | Fitness of hybrids between rapeseed (Brassica napus) and wild Brassica rapa in natural habitats 显示文摘 | Allainguillaume J Alexander M Bullock JM Saunders M Allender CJ King G Ford CS Wilkinson MJ | 2006 | Molec Ecol2006，15，： | 1 |
| 4 | Effect of radiotherapy boost and hypofractionation on outcomes in ductal carcinoma in situ显示文摘 | Wai ES Lesperance ML Alexander CS | 2011 | Cancer2011，117，1： | 1 |
| 5 | Predictors of local recurrence in a population-based cohort of women with ductal carci- noma in situ treated with breast conserving surgery alone 显示文摘 | Wai ES Lesperance ML Alexander CS | 2011 | Ann Surg Oneol2011，18，1： | 1 |
| 6 | Thrombin Inhibition and Cyclophosphamide Synergistically Block Tumor Progression and Metastasis显示文摘 | Alexander ET Minton AR Hayes CS | 2015 | Cancer Biol Ther2015，16，12： | 1 |
| 7 | Effect of exer- cise and dietary modification on serum aminotransferase levels in patients with nonalcoholic steatohepatitis 显示文摘 | Baba CS Alexander G Kalyani B | 2006 | J Gastroenterol Hepatol2006，21，1： | 1 |
| 8 | Prevalence and response to antiretroviral therapy of non - B subtypes of HIV in antiretroviral - naive individuals in British Columbia 显示文摘 | Alexander CS Montessori V Wynhoven B | 2002 | Antiviral Therapy2002，7，1： | 1 |
| 9 | Influnce of right ven- tricular stimulation site on left ventricular function in atrial syn- chronous ventrlcular pacing显示文摘 | Schwaab B Frohlig G Alexander CS | 1999 | J Am Coil Cardiol1999，33，： | 1 |
| 10 | Pvalence and response to antiretroviral therapy of non-B subtypes of HIV in antiretroviral individuals in British Columbia显示文摘 | Alexander CS Montessori V Wynhoven B | 2002 | Antivir Ther2002，7，1： | 1 |
| 11 | Spectacle-mounted prisms as anaid in face-down positioning aher vitrectomy surgery显示文摘 | Copeland CS Pesin SR Alexander KL | | 0，，04： | 1 |
| 12 | Prevalence and response to antiretroviral therapy of non-B subtypes of HIV in antiretroviral-naive individuals in British Columbia显示文摘 | Alexander CS Montessori V Wynhoven B | 2002 | Antivir Ther2002，7，1： | 1 |
| 13 | Endothelial cel s modify the costimulatory capacity of transmigrating leukocytes and promote CD28-mediated CD4+T cel al oactivation显示文摘 | Dent on MD Geehan CS Alexander SI | | 0，，04： | 1 |
| 14 | HIV protease and reverse transcriptase variation and therapy outcome in antiretroviral-nai've individuals from a large North American cohort 显示文摘 | Alexander CS Dong W Chan K | 2001 | AIDS 20012001，，： | 1 |
| 15 | Nature of the cone on- pathway dysfunction in melanoma-associated retinopathy 显示文摘 | Alexander KR Barnes CS Frishman GA | 2002 | Invest Ophthalmol Vis Sci2002，43，： | 1 |
| 16 | On-pathway dysfunction in a patient with acquired unilateral night blindness 显示文摘 | Barnes CS Brigell MG Alexander KR | 1998 | Retina1998，18，： | 1 |
| 17 | Social and psychological influences on HIV preventive behaviors of youth in Haiti显示文摘 | HOLSCHENIDER SOM ALEXANDER CS | 2003 | Journal of Adolescent Health2003，33，： | 1 |
| 18 | Influence of right ventricular stimulation site on left ventrieular funetion in atrial synehronous ventrieular pacing显示文摘 | Schwaab B Frohlig G Alexander CS | 1999 | J Am Coil Cardiol1999，33，： | 1 |
| 19 | Deficits in temporal integration for contrast processing in retinitis pigmentosa显示文摘 | Alexander KR Barnes CS Fishman GA | 2003 | Invest Ophthalmol Vis Sci2003，44，7： | 1 |
| 20 | Asset Pricing and Dual Listing on Foreign - capital Markets - A Note显示文摘 | Alexander GJ Eun CS Janakiramanan S | 1987 | Journal of Finance1987，42，1： | 1 |
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