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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 | Mean-reversion in short-horizon individual security return显示文摘 | Conrad J Kaul G | 1989 | Journal of Financial Economics1989，29，： | 1 |
| 4 | Separate pathways for cellular uptake of ferric and fer- rous iron显示文摘 | CONRAD M E UMBREIT J N MOORE E G | 2000 | American Journal of Physiology : Gastro- intestinal and Liver Physiology2000，279，： | 1 |
| 5 | Rayleigh-Taylor in- stability and convective thinning of mechanically thickened lithosphere: Effects of non-linear viscosity decreasing expo- nentially with depth and of horizontal shortening of the layer 显示文摘 | Molnar P Houseman G A Conrad C P | 1998 | Geophysical Journal International1998，133，： | 1 |
| 6 | Unbalance compensation using generalized notch filters in the multivariable feedback of magnetic bearing显示文摘 | Raoul H Conrad G Rene L | 1996 | IEEE Transactions on Control Systems Technology1996，4，： | 1 |
| 7 | Components of short-horizon individual security returns显示文摘 | Conrad J Kaul G Nimalendran M | 1991 | Journal of Financial Economics1991，29，： | 1 |
| 8 | Neosporosisin cattle显示文摘 | Anderson M L Andrianarivo A G Conrad P A | 2000 | Animal Reproduction Science2000，60，： | 1 |
| 9 | In vivo model of adeno-associated virus persistence and rescue 显示文摘 | Afione S A Conrad C K Kearns W G | 1996 | J Virol1996，70，： | 1 |
| 10 | The nuclear form of phospholipid hydroperoxide glutathioneperoxidase is a protein thiol peroxidase contributing to sperm chromatin stability显示文摘 | Conrad M Moreno S G Sinowatz F | 2005 | Mol Cell Bio2005，125，： | 1 |
| 11 | Critical national infrastructure reliability modeling and analysis 显示文摘 | Conrad S H LeClaire R J O' Reilly G P | 2006 | Bell Labs Technical Journal2006，11，3： | 1 |
| 12 | Gas metabolism evidence in support of the juxtaposition of hydrogen-producing and methanogenic bacteria in sewage sludge and lake sediments 显示文摘 | Conrad R Phelps T J Zeikus J G | 1985 | Applied and Environmental Microbiology1985，50，3： | 1 |
| 13 | Ethics instruction in the dental hygiene curriculum显示文摘 | KACERIK M G PRAJER R G CONRAD C | 2006 | Dent Hyg2006，80，1： | 1 |
| 14 | Evaluation of chemotherapy response in pediatric hone sarcomas by -fluorodeoxy-D-glueose positron emission tomography 显示文摘 | HAWKINS D S RAJENDRAN J G CONRAD E U 3rd | 2002 | Cancer2002，94，12： | 1 |
| 15 | Modeling the kinetics of silica nano-colloid formation and precipitation in geologically relevant aqueous solutions显示文摘 | CONRAD C F ICOPINI G A YASUHARA H | 2007 | Geochimica et Cosmochimica Acta2007，71，3： | 1 |
| 16 | Interplay between keratinocytes and immune cells-Recent insights into psoriasis pathogenesis 显示文摘 | Tonel G Conrad C | 2009 | lnt J Biochem Cell Bio12009，41，5： | 1 |
| 17 | Methods for fractionation,separation and profiling of proteins and peptides显示文摘 | ISSAQ H J CONRADS T P JANINI G M | 2002 | Electrophoresis2002，23，17： | 1 |
| 18 | The use of a 16S rDNA directed PCR for the detection of endodonto-pathogenic bacteria显示文摘 | Conrads G Gharbia SE Gulabivala K | 1997 | J Endod1997，23，： | 1 |
| 19 | Diagnosis and anti-infective therapy of pefiodontifia显示文摘 | Horz HP Conrads G | 2007 | Expert Rev Anti Infect Ther2007，5，4： | 1 |
| 20 | Regulation of mprF by antisense RNA restores daptomycin susceptibility to daptomycin-resistant isolates of Staphylococcus aureus显示文摘 | Rubio A Conrad M Haselbeck RJ G CK Brown-Driver V Finn J Silverman JA | | 0，，： | 1 |
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