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| 1 | De novo exploration and self-guided learning of potentialenergy surfaces显示文摘Interatomic potential models based on machine learning(ML)are rapidly developing as tools for material simulations.However,because of their flexibility,they require large fitting databases that are normally created with substantial manual selection and tuning of reference configurations.Here,we show that ML potentials can be built in a largely automated fashion,exploring and fitting potential-energy surfaces from the beginning(de novo)within one and the same protocol.The key enabling step is the use of a configuration-averaged kernel metric that allows one to select the few most relevant and diverse structures at each step.The resulting potentials are accurate and robust for the wide range of configurations that occur during structure searching,despite only requiring a relatively small number of single-point DFT calculations on small unit cells.We apply the method to materials with diverse chemical nature and coordination environments,marking an important step toward the more routine application of ML potentials in physics,chemistry,and materials science. | Noam Bernstein Gábor Csányi Volker L.Deringer | 2019 | npj Computational Materials2019，，1： | 10 |
| 2 | Gastroprotection induced by capsaicin in healthy human subjects显示文摘AIM: To evaluate the gastro-protectlve effect of capsaicin against the ethanol- and indomethacin (IND)-induced gastric mucosal damage in healthy human subjects. METHODS: The effects of small doses (1-8 μg/mL, 100 mL) of capsaicin on the gastric acid secretion basal acid output (BAO) and its electrolyte concentration, gastric transmucosal potential difference (GTPD), ethanol- (5 mL 300 mL/L i.g.) and IND- (3×25 mg/d) induced gastric mucosal damage were tested in a randomized, prospective study of 84 healthy human subjects. The possible role of desensitization of capsaicin-sensitive afferents was tested by repeated exposures and during a prolonged treatment. RESULTS: Intragastric application of capsaicin decreased the BAO and enhanced 'non-parietal' component, GTPD in a dose-dependent manner. The decrease of GTPD evoked by ethanol was inhibited by the capsaicin application, which was reproducible. Gastric microbleeding induced by IND was inhibited by co-administration with capsaicin, but was not influenced by two weeks pretreatment with a daily capsaicin dose of 3x400 μg i.g. CONCLUSION: Capsaicin in low concentration range protects against gastric injuries induced by ethanol or IND, which is attributed to stimulation of the sensory nerve endings. | Gyula Mózsik János Szolcsányi István Rácz | 2005 | World Journal of Gastroenterology2005，11，33： | 10 |
| 3 | Machine-learned interatomic potentials by active learning:amorphous and liquid hafnium dioxide显示文摘We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential(GAP).Our active learning scheme consists of an unsupervised machine learning(ML)scheme coupled with a Bayesian optimization technique that evaluates the GAP model.We apply this scheme to a Hafnium dioxide(HfO2)dataset generated from a“melt-quench”ab initio molecular dynamics(AIMD)protocol.Our results show that the active learning scheme,with no prior knowledge of the dataset,is able to extract a configuration that reaches the required energy fit tolerance.Further,molecular dynamics(MD)simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO2 with near ab initio precision and quench rates(i.e.,1.0 K/ps)not accessible via AIMD.The melt and amorphous X-ray structural factors generated from our simulation are in good agreement with experiment.In addition,the calculated diffusion constants are in good agreement with previous ab initio studies. | Ganesh Sivaraman Anand Narayanan Krishnamoorthy Matthias Baur Christian Holm Marius Stan Gábor Csányi Chris Benmore Álvaro Vázquez-Mayagoitia | 2020 | npj Computational Materials2020，，1： | 10 |
| 4 | 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 |
| 5 | Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential显示文摘The plastic flow behavior of bcc transition metals up to moderate temperatures is dominated by the thermally activated glide of screw dislocations,which in turn is determined by the atomic-scale screw dislocation core structure and the associated kink-pair nucleation mechanism for glide.Modeling complex plasticity phenomena requires the simulation of many atoms and interacting dislocations and defects.These sizes are beyond the scope of first-principles methods and thus require empirical interatomic potentials.Especially for the technological important case of bcc Fe,existing empirical interatomic potentials yield spurious behavior.Here,the structure and motion of the screw dislocations in Fe are studied using a new Gaussian Approximation Potential(GAP)for bcc Fe,which has been shown to reproduce the potential energy surface predicted by density-functional theory(DFT)and many associated properties.The Fe GAP predicts a compact,non-degenerate core structure,a single-hump Peierls potential,and glide on{110},consistent with DFT results.The thermally activated motion at finite temperatures occurs by the expected kink-pair nucleation and propagation mechanism.The stress-dependent enthalpy barrier for screw motion,computed using the nudgedelastic-band method,follows closely a form predicted by standard theories with a zero-stress barrier of~1 eV,close to the experimental value of 0.84 eV,and a Peierls stress of~2 GPa consistent with DFT predictions of the Peierls potential. | Francesco Maresca Daniele Dragoni Gábor Csányi Nicola Marzari William A.Curtin | 2018 | npj Computational Materials2018，，1： | 5 |
| 6 | 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 |
| 7 | Seminal concentrations of trace elements in various animalsand their correlations显示文摘Aim: To determine the seminal concentrations of copper, zinc, iron, cadmium, lead and nickel in bulls,rams, boars, stallions and foxes and study their correlations. Methods: Semen samples were obtained, digested and analyzed by means of the atomic absorption spectrophotometer. Data were analyzed statistically with the Student's t-test and Scheffe''s test using PC programs SAS and Excel. Results: The seminal copper concentration was significantly higher in ram [(2.49±0.18) mg/kg] and fox [(2.16±0.53) mg/kg] than that in bull [(1.64±0.21) mg/kg], boar[(1.64±0.28) mg/kg] and stallion (0.86 mg/kg). In boar a significantly higher seminal zinc concentration (171.74±65.72) mg/kg] was found in comparison with stallion [(86.20±45.88) mg/kg], bull [(83.15±61.61) mg/kg], ram [(60.46±35.37) mg/kg] and fox (13.09±5.22) mg/kg]. The iron concentration in semen was significantly higher in ram[(40.32±10.81) mg/kg), bull [(38.04±22.07) mg/kg] and fox [(33.16±24.36) mg/kg] than that in boar [(16.14±10.35)mg/kg] and stallion (12.68 mg/kg). The seminal cadmium concentration was relatively low [(0.05-0.12) mg/kg] in all studied species. The seminal lead concentration was the highest in ram [(0.35±0.68) mg/kg], which was much higher than in fox [(0.08±0.06) mg/kg], bull [(0.06±0.04) mg/kg], stallion [(0.05±0.05) mg/kg] and boar [0.02±0.03)mg/kg]. The level of seminal nickel was significantly higher in fox [(0.35±0.24) mg/kg] and ram [(0.31±0.19) mg/kg] in comparison with bull [(0.12±0.07) mg/kg] and boar [(0.06±0.08) mg/kg]. The concentration of nickel in the semen of stallion was (0.20±0.24) mg/kg. There was a high positive correlation between seminal iron and zinc in bull(r=0.723) and stallion (r=0.723), between cadmium and lead in ram (r=0.976) and boar (r=0.973) and between iron and cadmium (r=0.783) and iron and lead (r=0.791) in boar. A high negative correlation between seminal nickel and copper in ram (r=-0.709) and between seminal copper and lead in fox (r=-0.854) was found. Conclusion: There are significant differences in the concentrations of seminal elements in different animals. There is a high concentration of seminal copper in ram and fox, a high zinc level in boar, a high iron level in bull, ram and fox and a high nickel level in ram and fox. (Asian J Androl 2003 Jun; 5:101-104 ) | P.Massányi J.Trandzik P.Nad R.Toman M.Skalická B.Koréneková | 2003 | Asian Journal of Andrology2003，5，2： | 5 |
| 8 | Lipotoxicity in the liver显示文摘Obesity due to excessive food intake and the lack of physical activity is becoming one of the most serious public health problems of the 21stcentury. With the increasing prevalence of obesity, non-alcoholic fatty liver disease is also emerging as a pandemic. While previously this pathophysiological condition was mainly attributed to triglyceride accumulation in hepatocytes,recent data show that the development of oxidative stress, lipid peroxidation, cell death, inflammation and fibrosis are mostly due to accumulation of fatty acids,and the altered composition of membrane phospholipids. In fact, triglyceride accumulation might play a protective role, and the higher toxicity of saturated or trans fatty acids seems to be the consequence of a blockade in triglyceride synthesis. Increased membrane saturation can profoundly disturb cellular homeostasis by impairing the function of membrane receptors,channels and transporters. However, it also inducesendoplasmic reticulum stress via novel sensing mechanisms of the organelle's stress receptors. The triggered signaling pathways in turn largely contribute to the development of insulin resistance and apoptosis. These findings have substantiated the lipotoxic liver injury hypothesis for the pathomechanism of hepatosteatosis.This minireview focuses on the metabolic and redox aspects of lipotoxicity and lipoapoptosis, with special regards on the involvement of endoplasmic reticulum stress responses. | Veronika Zámbó Laura Simon-Szabó Péter Szelényi va Kereszturi Gábor Bánhegyi Miklós Csala | 2013 | World Journal of Hepatology2013，5，10： | 3 |
| 9 | Impact of proteolytic enzymes in colorectal cancer development and progression显示文摘Tumor invasion and metastasis is a highly complicated, multi-step phenomenon. In the complex event of tumor progression, tumor cells interact with basement membrane and extracellular matrix components. Proteolytic enzymes(proteinases) are involved in the degradation of extracellular matrix, but also in cancer invasion and metastasis. The four categories of proteinases(cysteine-, serine-, aspartic-, and metalloproteinases) are named and classified according to the essential catalytic component in their active site. We and others have shown that proteolytic enzymes play a major role not only in colorectal cancer(CRC) invasion and metastasis, but also in malignant transformation of precancerous lesions into cancer. Tissue and serumplasma antigen concentrations of proteinases might be of great value in identifying patients with poor prognosis in CRC. Our results, in concordance with othersindicate the potential tumor marker impact of proteinases for the early diagnosis of CRC. In addition, proteinases may also serve as potential target molecules for therapeutic agents. | László Herszényi Loránd Barabás István Hritz Gábor István Zsolt Tulassay | 2014 | World Journal of Gastroenterology2014，20，37： | 3 |
| 10 | Performant implementation of the atomic cluster expansion(PACE)and application to copper and silicon显示文摘The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions.Here we implement the atomic cluster expansion in the performant C++code PACE that is suitable for use in large-scale atomistic simulations.We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation.We demonstrate that the atomic cluster expansion as implemented in PACE shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate calculations.Moreover,general purpose parameterizations are presented for copper and silicon and evaluated in detail.We show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations. | Yury Lysogorskiy Cas van der Oord Anton Bochkarev Sarath Menon Matteo Rinaldi Thomas Hammerschmidt Matous Mrovec Aidan Thompson Gábor Csányi Christoph Ortner Ralf Drautz | 2021 | npj Computational Materials2021，，1： | 3 |
| 11 | Applications of sensitivity analysis to combustion chemistry显示文摘 | Tamás Turányi | 1997 | Reliability Engineering and System Safety1997，，1： | 2 |
| 12 | Elevated insulin-like growth factor 1 receptor, hepatocyte growth factor receptor and telomerase protein expression in mild ulcerative colitis显示文摘 | Ferenc Sipos Orsolya Galamb László Herszényi Béla Molnár Norbert Solymosi Tamás Zágoni Lajos Berczi Zsolt Tulassay | 2008 | Scandinavian Journal of Gastroenterology2008，，3： | 2 |
| 13 | Drying of suspensions and solutions on inert particle surface in mechanically spouted bed dryer显示文摘To eliminate some disadvantages of the conventional spouted bed dryers the mechanically spouted bed (MSB) system was developed. This dryer type is convenient to use inert particles providing an increased surface area for drying of materials of high-moisture content and heat sensitive materials. On three different drying tasks are demonstrated the experimental optimization of process parameters to obtain products of demanded quality. The main object was at drying of AlO(OH) suspension to preserve the particle size under 2.5 m and to obtain product with a moisture content of about 0.05 kg/kg (d.b.). For this reason a very thin particle coating and intensive abrasion had to be assured. At drying of tomato concentrates the thermoplasticity makes the process very difficult. To jump over the deliquescent and sticky state developed at the critical temperature-moisture content values a very short drying time (8-10 s) must be provided. The third task was to form powder-like product from bovine serum albumin (BSA) solution having very low solid content (2-4%). The selected process parameters given in this paper resulted in a mean particle size of less than 20 m while the soluble preserved protein content was higher than 90%. | Elisabeth Pallai-Varsányi Judit Tóth János Gyenis | 2007 | China Particuology2007，5，5： | 2 |
| 14 | On the evolution of random graphs显示文摘 | Erds P Rényi A | 1960 | Publ Math Inst Hung Acad Sci1960，5，： | 1 |
| 15 | Formation and transformation of binary intermetallic phases in high purity Al-Fe alloys显示文摘 | Griger A Stefániay Vilmos Kovács-Csetényi Erzsébet | | 0，，： | 1 |
| 16 | Development of immunosensor based on OWLS technique for determining Aflatoxin B1 and Ochratoxin A显示文摘 | Adányi N Levkovets I A Rodriguez-Gil S | 2007 | Biosens Bioelectron2007，22，6： | 1 |
| 17 | On a problem in the theory of gaphs显示文摘 | Erdos P Rényi A | 1962 | Publ Math Inst Hungar Acad Sci1962，7，： | 1 |
| 18 | On the evolution of random graphs显示文摘 | Erd s P Rényi A | 1960 | Publication of the Mathematical Institute of the Hungarian Academy of Sciences1960，38，1： | 1 |
| 19 | Clique percolation in random networks显示文摘 | Palla G Vicsek T | 2005 | Physical Review Letters2005，94，16： | 1 |
| 20 | On the evolution of random graphs显示文摘 | Erd's P R é nyi A | 2007 | Publications of the Mathematical Instiutte of the Hungarian Academy ofScie nce2007，12，15： | 1 |
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