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| 1 | Active learning for accelerated design of layered materials显示文摘Hetero-structures made from vertically stacked monolayers of transition metal dichalcogenides hold great potential for optoelectronic and thermoelectric devices.Discovery of the optimal layered material for specific applications necessitates the estimation of key material properties,such as electronic band structure and thermal transport coefficients.However,screening of material properties via brute force ab initio calculations of the entire material structure space exceeds the limits of current computing resources.Moreover,the functional dependence of material properties on the structures is often complicated,making simplistic statistical procedures for prediction difficult to employ without large amounts of data collection.Here,we present a Gaussian process regression model,which predicts material properties of an input hetero-structure,as well as an active learning model based on Bayesian optimization,which can efficiently discover the optimal hetero-structure using a minimal number of ab initio calculations.The electronic band gap,conduction/valence band dispersions,and thermoelectric performance are used as representative material properties for prediction and optimization.The Materials Project platform is used for electronic structure computation,while the BoltzTraP code is used to compute thermoelectric properties.Bayesian optimization is shown to significantly reduce the computational cost of discovering the optimal structure when compared with finding an optimal structure by building a regression model to predict material properties.The models can be used for predictions with respect to any material property and our software,including data preparation code based on the Python Materials Genomics(PyMatGen)library as well as python-based machine learning code,is available open source. | Lindsay Bassman Pankaj Rajak Rajiv K.Kalia Aiichiro Nakano Fei Sha Jifeng Sun David J.Singh Muratahan Aykol Patrick Huck Kristin Persson Priya Vashishta | 2018 | npj Computational Materials2018，，1： | 10 |
| 2 | Stapled gastro/duodenojejunostomy shortens reconstruction time during pylorus-preserving pancreaticoduodenectomy显示文摘AIM:To investigate whether a stapled technique is superior to the conventional hand-sewn technique for gastro/duodenojejunostomy during pylorus-preserving pancreaticoduodenectomy(PpPD).METHODS:In October 2010,we introduced a mechanical anastomotic technique of gastro-or duodenojejunostomy using staplers during PpPD.We compared clinical outcomes between 19 patients who underwent PpPD with a stapled gastro/duodenojejunostomy(stapled anastomosis group)and 19 patients who underwent PpPD with a conventional hand-sewn duodenojejunostomy(hand-sewn anastomosis group).RESULTS:The time required for reconstruction was significantly shorter in the stapled anastomosis group than in the hand-sewn anastomosis group(186.0±29.4 min vs 219.7±50.0 min,P=0.02).In addition,intraoperative blood loss was significantly less(391.0±212.0 mL vs 647.1±482.1 mL,P=0.03)and the time to oral intake was significantly shorter(5.4±1.7d vs 11.3±7.9 d,P=0.002)in the stapled anastomosis group than in the hand-sewn anastomosis group.There were no differences in the incidences of delayed gastric emptying and other postoperative complications between the groups.CONCLUSION:These results suggest that stapled gastro/duodenojejunostomy shortens reconstruction time during PpPD without affecting the incidence of delayed gastric emptying. | Norihiro Sato Kei Yabuki Shiro Kohi Yasuhisa Mori Noritaka Minagawa Toshihisa Tamura Aiichiro Higure Koji Yamaguchi | 2013 | World Journal of Gastroenterology2013，19，48： | 6 |
| 3 | Multiobjective genetic training and uncertainty quantification of reactive force fields显示文摘The ReaxFF reactive force-field approach has significantly extended the applicability of reactive molecular dynamics simulations to a wide range of material properties and processes.ReaxFF parameters are commonly trained to fit a predefined set of quantummechanical data,but it remains uncertain how accurately the quantities of interest are described when applied to complex chemical reactions.Here,we present a dynamic approach based on multiobjective genetic algorithm for the training of ReaxFF parameters and uncertainty quantification of simulated quantities of interest.ReaxFF parameters are trained by directly fitting reactive molecular dynamics trajectories against quantum molecular dynamics trajectories on the fly,where the Pareto optimal front for the multiple quantities of interest provides an ensemble of ReaxFF models for uncertainty quantification.Our in situ multiobjective genetic algorithm workflow achieves scalability by eliminating the file I/O bottleneck using interprocess communications.The in situ multiobjective genetic algorithm workflow has been applied to high-temperature sulfidation of MoO_(3) by H_(2)S precursor,which is an essential reaction step for chemical vapor deposition synthesis of MoS_(2) layers.Our work suggests a new reactive molecular dynamics simulation approach for far-from-equilibrium chemical processes,which quantitatively reproduces quantum molecular dynamics simulations while providing error bars. | Ankit Mishra Sungwook Hong Pankaj Rajak Chunyang Sheng Ken-ichi Nomura Rajiv K.Kalia Aiichiro Nakano Priya Vashishta | 2018 | npj Computational Materials2018，，1： | 3 |
| 4 | Effects of oxide-shell structures on the dynamics of oxida- tion of Al nanoparticles 显示文摘 | Wang Wei-qiang Richard Clark Aiichiro Nakano | 2010 | Applied Physics Letters2010，，： | 1 |
| 5 | Electrochemical detection of sa- ccharides by the redox cycle of chiral ferrocenylboronic acid derivative:A novel method for sugar sensing显示文摘 | Aiichiro Ori Seiji Shinkai | 1995 | J Chem Soc Chem Commun1995，17，： | 1 |
| 6 | Recombinant human soluble thrombomodulin decreases the plasma high-mobility group box-1 protein levels, whereas improving the acute liver injury and survival rates in experimental endotoxemia显示文摘 | Masaru Nagato Kohji Okamoto Yukio Abe Aiichiro Higure Koji Yamaguchi | 2009 | Critical Care Medicine2009，，7： | 1 |
| 7 | Dynamics of oxidation of aluminum nanoclusters using variable charge molecular-dynamics simulations on parallel computers 显示文摘 | Campbell Timothy Kalia Rajiv K Nakano Aiichiro | 1999 | Phys Rev Lett1999，82，24： | 1 |
| 8 | Three-Component Coupling Based on Flash Chemistry Carbolithiation of Benzyne with Functionalized Aryllithiums Followed by Reactions with Electrophiles显示文摘 | AIICHIRO N DAISUKE I YOSHIDA J | 2014 | Journal of the American Chemical Society2014，136，12： | 1 |
| 9 | Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials显示文摘Mechanical behavior of 2D materials such as MoS_(2) can be tuned by the ancient art of kirigami.Experiments and atomistic simulations show that 2D materials can be stretched more than 50%by strategic insertion of cuts.However,designing kirigami structures with desired mechanical properties is highly sensitive to the pattern and location of kirigami cuts.We use reinforcement learning(RL)to generate a wide range of highly stretchable MoS_(2) kirigami structures.The RL agent is trained by a small fraction(1.45%)of molecular dynamics simulation data,randomly sampled from a search space of over 4 million candidates for MoS_(2)kirigami structures with 6 cuts.After training,the RL agent not only proposes 6-cut kirigami structures that have stretchability above 45%,but also gains mechanistic insight to propose highly stretchable(above 40%)kirigami structures consisting of 8 and 10 cuts from a search space of billion candidates as zero-shot predictions. | Pankaj Rajak Beibei Wang Ken-ichi Nomura Ye Luo Aiichiro Nakano Rajiv Kalia Priya Vashishta | 2021 | npj Computational Materials2021，，1： | 1 |
| 10 | Advanced Thermal Protection Systems for Reusable Launch Vehicles显示文摘 | Aiichiro Tsukahara Hiroyuki Yamao | 1909 | AIAA2001-1909，2001，： | 1 |
| 11 | Oxidation of aluminum nanoclusters显示文摘 | Timothy Campbell Rajiv Kalai Aiichiro Nakano | 2005 | Phys Rev B2005，71，20： | 1 |
| 12 | Control of extremely fast competitive consecutive reactions using micromixing:selective friedel-crafts aminoalkylation显示文摘 | Aiichiro N Manabu T Seijie S | 2005 | Journal of American Chemistry Society2005，127，11： | 1 |
| 13 | Effect of oxide-shell structure on the dynamics of oxidation of A1 nanoparticles显示文摘 | Wang Weiqiang Clark Richard Nakano Aiichiro | 2010 | Applied Physics Letters2010，96，： | 1 |
| 14 | Scalable Molecular Dynamics,Visualization,and Data-Management Algorithms for Materials Simulations显示文摘 | Rajiv K Kalia Priya Vashishta | 1999 | Computing in Science & Engineering (S1521-9615)1999，1999，： | 1 |
| 15 | Highly selective friedel crafts monoalkylation using micromixing 显示文摘 | Suga Seiji Nagaki Aiichiro Yoshida Junichi | 2003 | Chemical communication2003，，3： | 1 |
| 16 | Rare combination of familial adenomatous polyposis and gallbladder polyps显示文摘Familial adenomatous polyposis is associated with a high incidence of malignancies in the upper gastrointestinal tract(particularly ampullary adenocarcinomas).However,few reports have described a correlation between familial adenomatous polyposis and gallbladder neoplasms.We present a case of a 60-year-old woman with familial adenomatous polyposis who presented with an elevated mass in the neck of the gallbladder(measuring 16 mm×8 mm in diameter)and multiple small cholecystic polyps.She had undergone a total colectomy for ascending colon cancer associated with familial adenomatous polyposis 22 years previously.The patient underwent laparoscopic cholecystectomyunder a preoperative diagnosis of multifocal gallbladder polyps.Pathologic examination of the resected gallbladder revealed more than 70 adenomatous lesions,a feature consistent with adenoma of the gallbladder.This case suggests a requirement for long-term surveillance of the biliary system in addition to the gastrointestinal tract in patients with familial adenomatous polyposis. | Yasuhisa Mori Norihiro Sato Nobutaka Matayoshi Toshihisa Tamura Noritaka Minagawa Kazunori Shibao Aiichiro Higure Mitsuhiro Nakamoto Masashi Taguchi Koji Yamaguchi | 2014 | World Journal of Gastroenterology2014，20，46： | 1 |
| 17 | Oxidation of aluminum nanoclusters显示文摘 | Timothy Campbell Rajiv Kalai Aiichiro Nakano | 2005 | Physical Review B2005，71，20： | 1 |
| 18 | Synthesis of functionalized aryl fluorides using organolithium reagents in flow microreactors 显示文摘 | Aiichiro N Yuki U Heejin K | 2013 | Chemistry-an Asian Journal2013，8，： | 1 |
| 19 | Molecular Dynamics Simulation of Covalent Amorphous Insulators on Parallel Computers显示文摘 | Priya V Aiichiro N | 1995 | Journal of Non-crystalline Solids1995，182，3： | 1 |
| 20 | Author Correction:Active learning for accelerated design of layered materials显示文摘Since the publication of this work,Lindsay Bassman Oftelie has changed their name from Lindsay Bassman.This has now been amended. | Lindsay Bassman Oftelie Pankaj Rajak Rajiv KKalia Aiichiro Nakano Fei Sha Jifeng Sun David JSingh Muratahan Aykol Patrick Huck Kristin Persson Priya Vashishta | 2022 | npj Computational Materials2022，，1： | 0 |
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