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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 | 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 |
| 3 | 伦理学与SARS:多伦多的教训显示文摘SARS的流行说明传染病在世界范围内流行是件多么容易的事,为了更好地应对下一次流行病,我们不仅要解决医学方面的问题,也同样需要解决伦理学方面的问题。 | Peter A Singer Solomon R Benatar Mark Bernstein Abdallah S Daar Bernard M Dickens Susan K MacRae Ross E G Upshur Linda Wright Randi Zlotnik Shaul 肖月 | 2004 | 英国医学杂志中文版2004，7，4： | 3 |
| 4 | Sofosbuvir with pegylated interferon alfa-2a and ribavirin for treatment-naive patients with hepatitis C genotype-1 infection (ATOMIC): an open-label, randomised, multicentre phase 2 trial显示文摘 | Kris V Kowdley Eric Lawitz Israel Crespo Tarek Hassanein Mitchell N Davis Michael DeMicco David E Bernstein Nezam Afdhal John M Vierling Stuart C Gordon Jane K Anderson Robert H Hyland Hadas Dvory-Sobol Di An Robert G Hindes Efsevia Albanis William T Symo | 2013 | The Lancet2013，，9883： | 3 |
| 5 | 生理性线粒体破碎是心脏适应能量需求增加的正常现象显示文摘线粒体在心脏中起着双重作用:负责满足能量需求和调节细胞凋亡。通常认为,线粒体的分裂和碎裂是病理性应激(如缺血)的结果,是线粒体质量差的指标,并导致线粒体自噬和细胞死亡。然而,最近的研究表明,抑制裂变也导致线粒体功能减弱和心脏损害,说明裂变对维持心脏和线粒体生物能量平衡十分重要。 | 刘莉 叶鹏 Coronado M Fajardo G Nguyen K Zhao M Kooiker KB Jung G Hu DQ Reddy S Sandoval E Stotland A Gottlieb RA Bernstein D | 2018 | 中华高血压杂志2018，26，1： | 2 |
| 6 | The rest is silence显示文摘 | Bernstein E Denli A M Hannon G J | 2001 | RNA2001，7，11： | 1 |
| 7 | BULLET: a computer simulation of shotgun DNA sequencing 显示文摘 | Smith G D K E Bernstein | 1995 | Comput Appl Biosci (S0266-7061)1995，11，2： | 1 |
| 8 | Plasma characterization and room temperature growth of carbon nanotubes and nano-onions by excimer laser ablation 显示文摘 | RADHAKRISHNAN G ADAMS P M BERNSTEIN L S | 2007 | Applied Surface Science2007，253，19： | 1 |
| 9 | Regional hemodynamic adaptation during the menstrual cycle显示文摘 | Bernstein I Badger G | 1999 | J Obstet Gynecol1999，94，： | 1 |
| 10 | Maintenance infliximab treat- ment is associated with improved bone mineral density in crohn' s disease 显示文摘 | Bernstein M Irwin S Grunberg G R | 2005 | Am J Gastroentem12005，100，9： | 1 |
| 11 | A fundamental approach to grate coolers显示文摘 | BERNSTEIN V G L MOLES F D | 1995 | ZKG-international1995，，3： | 1 |
| 12 | The rest is silence显示文摘 | Bernstein E Denli A M Hannon G J | 2001 | RNA2001，7，： | 1 |
| 13 | Regional hemodynamicadaptation during the menstrual cycle显示文摘 | Ziegler WF Bernstein I Badger G | 1999 | Obstet Gynecol1999，94，5： | 1 |
| 14 | The Protein Data Bank: a computebased archival file for macromolecular structures显示文摘 | Bernstein F C Koetzle T F Williams G J | 1977 | Journal of Molecular Biology1977，112，3： | 1 |
| 15 | Day surgery awake craniotomy for removing brain tumours:technical note describing a simple protocol显示文摘 | Carrabba G Venkatraghavan L Bernstein M | 2008 | Minim Invasive Neurosurg2008，51，4： | 1 |
| 16 | Kinetics of internalization and degradation of N-type voltage-gated calcium channels:Role of the α2/δ subunit显示文摘 | Bernstein G M Jones O T | 2007 | Cell Calcium2007，41，： | 1 |
| 17 | Os- teochondral tissue regeneration using a bilayered composite hy drogel with modulating dual growth factor release kinetics in a rabbit model显示文摘 | BERNSTEIN A NIEMEYER P SALZMANN G | 2013 | Acta Biomaterialia2013，9，12： | 1 |
| 18 | School phobia:The overlap of affective and anxiety disorders显示文摘 | Bernstein G L BARRY M D | 1986 | Journal of the American Academy of Child Psychiatry1986，25，2： | 1 |
| 19 | Lymphocyte subpopulations and cytokines in nasal polyps: is there a local immune system in the nasal polyp? 显示文摘 | BERNSTEIN J M BALLOW M RICH G | 2004 | Otolaryngol Head Neck Surg2004，130，5： | 1 |
| 20 | Beacon-like/ubiquitin-5-like immunoreactivity is highly expressed in human hypothalamus and increased in haloperldoltreated schizophrenics and a rat model of schizophrenia 显示文摘 | BERNSTEIN H G LENDECKEL U DOBROWOLNY H | 2008 | Psychoneuroendocrinology2008，33，3： | 1 |
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