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| 1 | The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design显示文摘The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)techniques.JARVIS is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment. | Kamal Choudhary Kevin F.Garrity Andrew C.E.Reid Brian DeCost Adam J.Biacchi Angela R.Hight Walker Zachary Trautt Jason Hattrick-Simpers A.Gilad Kusne Andrea Centrone Albert Davydov Jie Jiang Ruth Pachter Gowoon Cheon Evan Reed Ankit Agrawal Xiaofeng Qian Vinit Sharma Houlong Zhuang Sergei V.Kalinin Bobby G.Sumpter Ghanshyam Pilania Pinar Acar Subhasish Mandal Kristjan Haule David Vanderbilt Karin Rabe Francesca Tavazza | 2020 | npj Computational Materials2020，，1： | 10 |
| 2 | Recent advances and applications of deep learning methods in materials science显示文摘Deep learning(DL)is one of the fastest-growing topics in materials data science,with rapidly emerging applications spanning atomistic,image-based,spectral,and textual data modalities.DL allows analysis of unstructured data and automated identification of features.The recent development of large materials databases has fueled the application of DL methods in atomistic prediction in particular.In contrast,advances in image and spectral data have largely leveraged synthetic data enabled by high-quality forward models as well as by generative unsupervised DL methods.In this article,we present a high-level overview of deep learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation,materials imaging,spectral analysis,and natural language processing.For each modality we discuss applications involving both theoretical and experimental data,typical modeling approaches with their strengths and limitations,and relevant publicly available software and datasets.We conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations,challenges,and potential growth areas for DL methods in materials science. | Kamal Choudhary Brian DeCost Chi Chen Anubhav Jain Francesca Tavazza Ryan Cohn Cheol Woo Park Alok Choudhary Ankit Agrawal Simon J.L.Billinge Elizabeth Holm Shyue Ping Ong Chris Wolverton | 2022 | npj Computational Materials2022，，1： | 9 |
| 3 | High-throughput density functional perturbation theory and machine learning predictions of infrared,piezoelectric,and dielectric responses显示文摘Many technological applications depend on the response of materials to electric fields,but available databases of such responses are limited.Here,we explore the infrared,piezoelectric,and dielectric properties of inorganic materials by combining highthroughput density functional perturbation theory and machine learning approaches.We computeΓ-point phonons,infrared intensities,Born-effective charges,piezoelectric,and dielectric tensors for 5015 non-metallic materials in the JARVIS-DFT database.We find 3230 and 1943 materials with at least one far and mid-infrared mode,respectively. | Kamal Choudhary Kevin F.Garrity Vinit Sharma Adam J.Biacchi Angela R.Hight Walker Francesca Tavazza | 2020 | npj Computational Materials2020，，1： | 7 |
| 4 | Computational search for magnetic and non-magnetic 2D topological materials using unified spin-orbit spillage screening显示文摘Two-dimensional topological materials(2D TMs)have a variety of properties that make them attractive for applications including spintronics and quantum computation.However,there are only a few such experimentally known materials.To help discover new 2D TMs,we develop a unified and computationally inexpensive approach to identify magnetic and non-magnetic 2D TMs,including gapped and semi-metallic topological classifications,in a high-throughput way using density functional theory-based spin–orbit spillage,Wannier-interpolation,and related techniques. | Kamal Choudhary Kevin F.Garrity Jie Jiang Ruth Pachter Francesca Tavazza | 2020 | npj Computational Materials2020，，1： | 4 |
| 5 | Stability hierarchy of the pseudomorphic FeSi2 phases-alpha,gamma,and defected cscl显示文摘 | Miglio L Tavazza F Malegori G | 1995 | Application Physics Letter1995，67，16： | 1 |
| 6 | Metabolic engineering of carotenoid biosynthesis in plants显示文摘 | Giovanni Giuliano Raffaela Tavazza Gianfranco Diretto Peter Beyer Mark A. Taylor | 2008 | Trends in Biotechnology2008，，3： | 1 |
| 7 | In vitro adventitious shoot formation on cotyledons of Pinus pinea显示文摘 | Gonzzalez M V Rey M Tavazza R | 1998 | Hort Science1998，33，： | 1 |
| 8 | Simulation ap- proaches for studying the conductance behavior of gold nanowires during tensile deformation 显示文摘 | TAVAZZA F LEVINE L E CHAKA A M | 2011 | Modelling and Simulation Matterials and Engineering2011，19，07： | 1 |
| 9 | Metabolic engineering of carotenoid biosynthesis in plants显示文摘 | Giuliano G Tavazza R Diretto G Beyer P Taylor M A | 2008 | Trends in Biotechnology2008，26，3： | 1 |
| 10 | In vitro adventitious shoot formation on cotyledons of Pinus pinea显示文摘 | Rey M Tavazza R | 1998 | Hort Science1998，33，： | 1 |
| 11 | Metabolic engineering of carotenoid biosynthesis in plants显示文摘 | Tavazza R Diretto G | 2008 | Trends Biotechnol2008，26，3： | 1 |
| 12 | in vitro adventitious shoot formation on cotyledons of Pinus Dinea 显示文摘 | GONZZALEZ M V REV M TAVAZZA R | 1998 | Hort Science1998，33，4： | 1 |
| 13 | Hybrid Monte Carlo-molecular dynamics algorithm for the study of islands and step edges on semiconductor surface: Application to Si/ Si (001) 显示文摘 | Tavazza F Nurminen L Landau D P | 2004 | Phys Rev E2004，70，36： | 1 |
| 14 | Hybrid Monte Carlo-molecular dynamics algorithm for the study of islands and step edges on semiconductor surface:Application to Si/Si(001) 显示文摘 | Tavazza F Nurminen L Landau D P | 2004 | Phys Rev E2004，70，36： | 1 |
| 15 | In vitro adventitious shoot formation on cotyledons of Pinus pinea显示文摘 | Gonzzalez M V Rey M Tavazza R | 1998 | Hort Science1998，33，： | 1 |
| 16 | Hybrid Monte Carlo-molecular dynamics algorithm for the study of islands and step edges on semiconductor surfaces:application to Si/Si(001)显示文摘 | Tavazza F Nurminen L Landau DP | | 0，，3： | 1 |
| 17 | Electron transport in gold nanowires : Stable 1-,2- and 3-dimensional atomic structures and noninteger conduction states 显示文摘 | TAVAZZA F SMITH D T LEVINE L E | 2011 | Pbys Rev Lett2011，107，12： | 1 |
| 18 | Ectopic expression of maize polyamine oxidase and pea copper amine oxidase in the cell wall of tobacco plants显示文摘 | Rea G de Pinto M C Tavazza R | 2004 | Plant Physiol2004，134，： | 1 |
| 19 | Metabolic engineering of potato tuber carotenoids through tuber-specific silencing of lycopene epsilon cyclase显示文摘 | DIRETTO G TAVAZZA R WELSCH R | 2006 | BMC Plant Biol2006，6，1： | 1 |
| 20 | Hairpin RNA-me- diated silencing of Plum pox virus P1 and HC-Pro genes for efficient and predictable resistance to the virus显示文摘 | Di N E Brunetti A Tavazza M | 2005 | Transgenic Res2005，14，： | 1 |
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