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| 1 | On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events显示文摘Machine learned force fields typically require manual construction of training sets consisting of thousands of first principles calculations,which can result in low training efficiency and unpredictable errors when applied to structures not represented in the training set of the model.This severely limits the practical application of these models in systems with dynamics governed by important rare events,such as chemical reactions and diffusion.We present an adaptive Bayesian inference method for automating the training of interpretable,low-dimensional,and multi-element interatomic force fields using structures drawn on the fly from molecular dynamics simulations.Within an active learning framework,the internal uncertainty of a Gaussian process regression model is used to decide whether to accept the model prediction or to perform a first principles calculation to augment the training set of the model.The method is applied to a range of single-and multi-element systems and shown to achieve a favorable balance of accuracy and computational efficiency,while requiring a minimal amount of ab initio training data.We provide a fully opensource implementation of our method,as well as a procedure to map trained models to computationally efficient tabulated force fields. | Jonathan Vandermause Steven B.Torrisi Simon Batzner Yu Xie Lixin Sun Alexie M.Kolpak Boris Kozinsky | 2020 | npj Computational Materials2020，，1： | 17 |
| 2 | 不锈钢电弧炉粉尘直接还原回收工艺研究显示文摘电弧炉粉尘已被列为有害废物 ,直接还原回收粉尘中有价金属不仅可保护环境 ,而且可充分利用宝贵的金属资源。采用中频感应电炉模拟电弧炉冶炼工艺进行了A、B、C和D系列实验研究。通过气体成分的检测、钢锭和炉渣的成分分析 ,了解工艺参数对还原过程的影响 ,认为电弧炉粉尘直接还原回收工艺切实可行 ,不影响钢产品质量 ,为该新工艺的生产实践提供了依据。 | 彭兵 张传福 彭及 柴立元 Jonathan Lobel JanuszA. Kozinski | 2002 | 上海金属2002，24，5： | 11 |
| 3 | Thermodynamics calculation on the oxidation and sulfur removal abilities of slag in EAF dust pellet reduction process显示文摘The valuable metals in the dust can be recycled by mixing it with reducing agent carbon and lignosulfonate as the binder to make pellets, then returning the pellets to electric arc furnace (EAF) and adding ferro silicon. Part of valuable metals in the dust is reduced by carbon and part of them reduced by ferro silicon for the economical consideration. The reduced metals get into the steel in the stainless steel or special steel production. But the sulfur in the lignosulfonate may affect the quality of produced steel, which is dependent on the status of the smelting slag. The experiments were conducted in the way of changing the ratio of start iron, pellets, ferro silicon and lime. The content of the slag was checked by XRF for the calculation thermodynamics study. The active concentrations of materials in the slag, the slag abilities of oxidation and sulfur removal in EAF dust reduction process were determined by thermodynamics calculation study on CaO MgO FeO Fe 2O 3 SiO 2 S slag at 1 550 ℃. The oxidation ability of slag can be expressed as N (FetO)= N (FeO)+6 N (Fe 2O 3)+8 N (Fe 3O 4). The sulfur removal ability is dependent on the amount of added ferro silicon and the basicity of the slag. The calculation thermodynamics model was set up and it could be applied to the practical production. | PENG Bing 1,PENG Ji 1,ZHANG Chuan fu 1,Jonathan Lobel 2,Janusz A. Kozinski 2 (1 Department of Metallurgical Science and Engineering, Central South University, Changsha 410083, China 2 Department of Metallurgical Engineering, McGill University | 2001 | Journal of Central South University of Technology2001，8，1： | 6 |
| 4 | Graphene oxide paper as a saturable absorber for Er-and Tm-doped fiber lasers显示文摘In this work pulse generation in both the 1.5 and 2 μm spectral ranges using a graphene oxide(GO)-paper-based saturable absorber in Er-and Tm-doped fiber lasers is presented. The article describes the fabrication method of GO paper and its characterization. The performance of both lasers is discussed in detail. Stable, mode-locked operation provides 613 fs and 1.36 ps soliton pulses centered at 1565.9 and 1961.6 nm in Er-and Tm-doped fiber lasers, respectively. Furthermore, scaling of spectral width, and hence the pulse duration, by increasing the number of GO paper layers in the Er-doped laser is described. The versatility and simplicity of GO paper fabrication combined with the possibility of scaling the optical spectrum full width at half-maximum are essential features that make it a good candidate for ultrafast low-power mode-locked lasers operating in different spectral regions. | Jakub Boguslawski Jaroslaw Sotor Grzegorz Sobon Rafal Kozinski Krzysztof Librant Magdalena Aksienionek Ludwika Lipinska Krzysztof MAbramski | 2015 | Photonics Research2015，3，4： | 5 |
| 5 | Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture显示文摘Recently,machine learning(ML)has been used to address the computational cost that has been limiting ab initio molecular dynamics(AIMD).Here,we present GNNFF,a graph neural network framework to directly predict atomic forces from automatically extracted features of the local atomic environment that are translationally-invariant,but rotationally-covariant to the coordinate of the atoms.We demonstrate that GNNFF not only achieves high performance in terms of force prediction accuracy and computational speed on various materials systems,but also accurately predicts the forces of a large MD system after being trained on forces obtained from a smaller system.Finally,we use our framework to perform an MD simulation of Li7P3S11,a superionic conductor,and show that resulting Li diffusion coefficient is within 14%of that obtained directly from AIMD.The high performance exhibited by GNNFF can be easily generalized to study atomistic level dynamics of other material systems. | Cheol Woo Park Mordechai Kornbluth Jonathan Vandermause Chris Wolverton Boris Kozinsky Jonathan P.Mailoa | 2021 | npj Computational Materials2021，，1： | 2 |
| 6 | Biosorption of heavy metal ions using wheat based biosorbents – A review of the recent literature显示文摘 | Umar Farooq Janusz A. Kozinski Misbahul Ain Khan Makshoof Athar | 2010 | Bioresource Technology2010，，14： | 2 |
| 7 | Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene显示文摘We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features.This allows for automated active learning of models combining near-quantum accuracy,built-in uncertainty,and constant cost of evaluation that is comparable to classical analytical models,capable of simulating millions of atoms.Using this approach,we perform large-scale molecular dynamics simulations of the stability of the stanene monolayer.We discover an unusual phase transformation mechanism of 2D stanene,where ripples lead to nucleation of bilayer defects,densification into a disordered multilayer structure,followed by formation of bulk liquid at high temperature or nucleation and growth of the 3D bcc crystal at low temperature.The presented method opens possibilities for rapid development of fast accurate uncertainty-aware models for simulating long-time large-scale dynamics of complex materials. | Yu Xie Jonathan Vandermause Lixin Sun Andrea Cepellotti Boris Kozinsky | 2021 | npj Computational Materials2021，，1： | 2 |
| 8 | Experimental investigation of the effect of fuel nozzle geometry on the stability of a swirling non-premixed methane flame显示文摘 | Christopher O. Iyogun Madjid Birouk Janusz A. Kozinski | 2011 | Fuel2011，，4： | 1 |
| 9 | Biosorption of heavy metal ions using wheat ba~ed biosorbents--a review of the recent literature显示文摘 | Farooq U Kozinski J A Khan M A | 2010 | Bioresource Technology2010，101，： | 1 |
| 10 | Thyroid ultrasound in diabetic patients without overt thyroid disease显示文摘 | Junik R Kozinski M Debska-Kozinska K | 2006 | Acta Radiol2006，47，7： | 1 |
| 11 | 查看详情显示文摘 | Fang Z Sato T Smith R L J Inomata H Arai K Kozinski J A | | 0，，09： | 1 |
| 12 | Thyroid ultrasound in diabetic patients without overt thyroid disease显示文摘 | Junik R Kozinski M Debska KK | | 0，，07： | 1 |
| 13 | Genetic determi- nants of platelet response to clopidogrel 显示文摘 | Kubica A Kozinski M Grzesk G | 2011 | J Thromb Thrombolysis2011，32，4： | 1 |
| 14 | Thermal events occurring during the combustion of biomass residue 显示文摘 | Zheng G Kozinski J A | 2000 | Fuel2000，79，2： | 1 |
| 15 | Biosorption of heavy metal ions using wheat based biosorbents-A review of the recent literature显示文摘 | Farooq U Kozinski J A Khan M A | 2010 | Bioresource Technology2010，101，14： | 1 |
| 16 | Percutaneous coronary intervention triggers a systemicinflammatory response in patients treated for in-stent restenosiscomparison with stable and unstable angina 显示文摘 | KOZINSKI M KRZEWINA-KOWALSKA A KUBICA J | 2005 | Inflamm Res2005，54，5： | 1 |
| 17 | Usefulness of C-reactive protein as a marker of early post-infarct left ventricular systolic dysfunction显示文摘 | Iwona Swiatkiewicz Marek Kozinski Przemyslaw Magielski Joanna Gierach Tomasz Fabiszak Aldona Kubica Adam Sukiennik Eliano Navarese Grazyna Odrowaz-Sypniewska Jacek Kubica | 2012 | Inflammation Research2012，，7： | 1 |
| 18 | Non-isothermal reduction kinetics of EAF dust-basedpellets显示文摘 | Peng B Lobel J Kozinski J A | | 0，，1049： | 1 |
| 19 | A Comparative Study of Polystyrene Decomposition in Supercritical Water and Air Environments Using Diamond Anvil Cell显示文摘 | Zheng Fang Janusz A Kozinski | 2001 | Journal of Applied Polymer Science2001，81，： | 1 |
| 20 | Genetic de- terminants of platelet response to c]opidogrel O显示文摘 | KUBICA A KOZINSKI M GRZESK G | 2011 | J Thromb Thrombolysis2011，32，4： | 1 |
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