|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design显示文摘One of the main challenges in materials discovery is efficiently exploring the vast search space for targeted properties as approaches that rely on trial-and-error are impractical.We review how methods from the information sciences enable us to accelerate the search and discovery of new materials.In particular,active learning allows us to effectively navigate the search space iteratively to identify promising candidates for guiding experiments and computations.The approach relies on the use of uncertainties and making predictions from a surrogate model together with a utility function that prioritizes the decision making process on unexplored data.We discuss several utility functions and demonstrate their use in materials science applications,impacting both experimental and computational research.We summarize by indicating generalizations to multiple properties and multifidelity data,and identify challenges,future directions and opportunities in the emerging field of materials informatics. | Turab Lookman Prasanna V.Balachandran Dezhen Xue Ruihao Yuan | 2019 | npj Computational Materials2019，，1： | 28 |
| 2 | Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning显示文摘Atomic simulations provide an effective means to understand the underlying physics of structural phase transformations.However,this remains a challenge for certain allotropic metals due to the failure of classical interatomic potentials to represent the multitude of bonding.Based on machine-learning(ML)techniques,we develop a hybrid method in which interatomic potentials describing martensitic transformations can be learned with a high degree of fidelity from ab initio molecular dynamics simulations(AIMD).Using zirconium as a model system,for which an adequate semiempirical potential describing the phase transformation process is lacking,we demonstrate the feasibility and effectiveness of our approach.Specifically,the ML-AIMD interatomic potential correctly captures the energetics and structural transformation properties of zirconium as compared to experimental and density-functional data for phonons,elastic constants,as well as stacking fault energies.Molecular dynamics simulations successfully reproduce the transformation mechanisms and reasonably map out the pressure–temperature phase diagram of zirconium. | Hongxiang Zong Ghanshyam Pilania Xiangdong Ding Graeme J.Ackland Turab Lookman | 2018 | npj Computational Materials2018，，1： | 7 |
| 3 | Automated pipeline for superalloy data by text mining显示文摘Data provides a foundation for machine learning,which has accelerated data-driven materials design.The scientific literature contains a large amount of high-quality,reliable data,and automatically extracting data from the literature continues to be a challenge.We propose a natural language processing pipeline to capture both chemical composition and property data that allows analysis and prediction of superalloys.Within 3 h,2531 records with both composition and property are extracted from 14,425 articles,coveringγ′solvus temperature,density,solidus,and liquidus temperatures.A data-driven model forγ′solvus temperature is built to predict unexplored Co-based superalloys with highγ′solvus temperatures within a relative error of 0.81%.We test the predictions via synthesis and characterization of three alloys.A web-based toolkit as an online open-source platform is provided and expected to serve as the basis for a general method to search for targeted materials using data extracted from the literature. | Weiren Wang Xue Jiang Shaohan Tian Pei Liu Depeng Dang Yanjing Su Turab Lookman Jianxin Xie | 2022 | npj Computational Materials2022，，1： | 2 |
| 4 | Relationship between soil properties and phosphate saturation parameters, a transect study in northern belgium显示文摘 | Jansen K Merchx R | 1996 | Geoderma1996，69，： | 1 |
| 5 | Long-term kinetics of phosphate release from soil 显示文摘 | Lookman R Freese D Merckx R | 1995 | Environmental Science & Technology1995，29，6： | 1 |
| 6 | Batch-test study on the dechlorination of 1,1,1-trichloroethane in contaminated aquifer materialby zero-valent iron显示文摘 | LOOKMAN R BASTIAENS L BORREMANS B | 2004 | Journal of Contaminant Hydrology2004，74，1： | 1 |
| 7 | Effects of carbon source amendment on the anaerobic degradation of 1,1,1-trichloroethane (Tca) in a contaminated aquifer显示文摘 | LOOKMAN R BORREMANS B DE CEUSTER T | 2005 | Water Air and Soil Pollution2005，166，14： | 1 |
| 8 | Laudau theory for shape memory polycrystals显示文摘 | LOOKMAN T SAXENA A | 2004 | Acta Mater2004，52，： | 1 |
| 9 | Relationship between soil properties and phosphate saturation parameters a transect study in northern Belgium显示文摘 | Lookman R Jansen K Merckx R | 1996 | Geoderma1996，69，34： | 1 |
| 10 | Domain-Size Dependence of Piezoelectric Properties of Ferroelectrics 显示文摘 | Ahluwalia R Lookman T Saxena A | 2005 | Phys Rev B2005，72，01： | 1 |
| 11 | Effects of Disorder in Ferroelastics:A Spin Model for Strain Glass显示文摘 | Vasseur R Lookman T | | 0，，： | 1 |
| 12 | Relationship between soil properties and phosphate saturation parameters a transect study in northern Belgium显示文摘 | Richard Lookman Katleen Jansen Roel Merckx Karel Vlassak | 1996 | Geoderma1996，，3： | 1 |
| 13 | The simultaneous occurrence of martensitic transformation and reversion of martensite显示文摘 | Yeddu H K Lookman T Saxena A | 2014 | Materials Science and Engineering: A2014，594，： | 1 |
| 14 | Thickness independence of true phase transition temperatures in barium strontium titanate films显示文摘 | LOOKMAN A BOWMAN R M GREGG J M | 2004 | J Appl Phys2004，96，： | 1 |
| 15 | Relationship be- tween soil properties and phosphate saturation parameters a tran- sect study in northern 显示文摘 | Lookman R Jansen K Merckx R | 1996 | Belgium Geoderma1996，69，： | 1 |
| 16 | Relationship between soil properties and phosphate saturation parameters a transect study in northern显示文摘 | Lookman R Jansen K Merckx R | 1996 | Belgium Geoderma1996，69，： | 1 |
| 17 | Resolving the unresolved complex mixture in motor oils using high-performance liquid chromatography followed by comprehensive two-dimensional gas chromatography显示文摘 | Mao D Van De Weghe H Lookman R | 2009 | Fuel2009，88，2： | 1 |
| 18 | Resolving the unresolved complex mixture in motor oils using high -performance liquid chromatography followed by com- prehensive two - dimensional gas chromatography 显示文摘 | MAO D WEGHE H V LOOKMAN R | 2009 | Fuel2009，88，2： | 1 |
| 19 | Chaotic time series analysis of epileptic seizures显示文摘 | Frank G W Lookman T Nerenberg MAH | 1990 | Physica D1990，46，： | 1 |
| 20 | Acta Materialia显示文摘 | Yeddu H K Zong H Lookman T | 2016 | (102) : 97-1072016，，102： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员