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Accelerating material design with the generative toolkit for scientific discovery

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npj Computational Materials 2023年第1期9卷 1649-1654页

作者： Matteo Manica Jannis Born Joris Cadow Dimitrios Christofidellis Ashish Dave Dean Clarke Yves Gaetan Nana Teukam Giorgio Giannone Samuel C.Hoffman Matthew Buchan Vijil Chenthamarakshan Timothy Donovan Hsiang Han Hsu Federico Zipoli Oliver Schilter Akihiro Kishimoto Lisa Hamada Inkit Padhi Karl Wehden Lauren McHugh Alexy Khrabrov Payel Das Seiji Takeda John R.Smith ibm research Europe-Zurich RüschlikonSwitzerland ibm research-UK HursleyUK ibm research-Yorktown Heights New YorkUSA ibm research-Tokyo TokyoJapan ibm research-almaden San JoseUSA

With the growing availability of data within various scientific domains,generative models hold enormous potential to accelerate scientific *** harness powerful representations learned from datasets to speed up the formulation of novel hypotheses with the potential to impact material discovery *** present the Generative Toolkit for Scientific Discovery(GT4SD).This extensible open-source library enables scientists,developers,and researchers to train and use state-of-the-art generative models to accelerate scientific discovery focused on organic material design.

关键词： enable scientific formulation

A Quadratic Lower Bound for Three-Query Linear Locally Decodable Codes over Any Field

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Journal of Computer Science & Technology 2012年第4期27卷 678-686页

作者： David P.Woodruff ibm almaden research center Yorktown HeightsN.Y.10598U.S.A.

A linear （q,δ,ε, m（n））-locally decodable code （LDC） C ： F^n → F^m（n） is a linear transformation from the vector 1 space F^m（n） to the space F^m（n） for which each message symbol xi can be recovered with probability at least 1/｜F｜＋ε from C（x） by a randomized algorithm that queries only q positions of C（x）, even if up to δm（n） positions of C（x） are corrupted. In a recent work of Dvir, the author shows that lower bounds for linear LDCs can imply lower bounds for arithmetic circuits. He suggests that proving lower bounds for LDCs over the complex or real field is a good starting point for approaching one of his conjectures. Our main result is an re（n） =Ω（n^2） lower bound for linear 3-query LDCs over any, possibly infinite, field. The constant in the Ω（·） depends only on ε and δ. This is the first lower bound better than the trivial re（n） = Ω（n） for arbitrary fields and more than two queries.

关键词： error-correcting code complexity theory lower bound

Accelerating materials discovery using artificial intelligence, high performance computing and robotics

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npj Computational Materials 2022年第1期8卷 767-775页

作者： Edward O.Pyzer-Knapp Jed W.Pitera Peter W.J.Staar Seiji Takeda Teodoro Laino Daniel P.Sanders James Sexton John R.Smith Alessandro Curioni ibm research Europe-Daresbury DaresburyUK ibm almaden research Centre San JoseCAUSA ibm research Europe Zurich RüschlikonSwitzerland ibm research Tokyo TokyoJapan ibm Thomas J.Watson research Centre Yorktown HeightsNYUSA

New tools enable new ways of working,and materials science is no *** materials discovery,traditional manual,serial,and human-intensive work is being augmented by automated,parallel,and iterative processes driven by Artificial Intelligence (AI),simulation and experimental *** this perspective,we describe how these new capabilities enable the acceleration and enrichment of each stage of the discovery *** show,using the example of the development of a novel chemically amplified photoresist,how these technologies’ impacts are amplified when they are used in concert with each other as powerful,heterogeneous workflows.

关键词： artificial computing enable

A Temporal Locality-Aware Page-Mapped Flash Translation Layer

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Journal of Computer Science & Technology 2013年第6期28卷 1025-1044页

作者： Youngjae Kim Aayush Gupta Bhuvan Urgaonkar National center for Computational Sciences Oak Ridge National Laboratory ibm almaden research center ACM IEEE Department of Computer Science and Engineering Pennsylvania State UniversityUniversity Park

The poor performance of random writes has been a cause of major concern which needs to be addressed to better utilize the potential of flash in enterprise-scale environments. We examine one of the important causes of this poor performance： the design of the flash translation layer （FTL） which performs the virtual-to-physical address translations and hides the erase-before-write characteristics of flash. We propose a complete paradigm shift in the design of the core FTL engine from the existing techniques with our Demand-Based Flash Translation Layer （DFTL） which selectively caches page- level address mappings. Our experimental evaluation using FlashSim with realistic enterprise-scale workloads endorses the utility of DFTL in enterprise-scale storage systems by demonstrating： 1） improved performance, 2） reduced garbage collection overhead and 3） better overload behavior compared with hybrid FTL schemes which are the most popular implementation methods. For example, a predominantly random-write dominant I/O trace from an OLTP application running at a large financial institution shows a 78% improvement in average response time （due to a 3-fold reduction in operations of the garbage collector）, compared with the hybrid FTL scheme. Even for the well-known read-dominant TPC-H benchmark, for which DFTL introduces additional overheads, we improve system response time by 56%. Moreover, interestingly, when write-back cache on DFTL-based SSD is enabled, DFTL even outperforms the page-based FTL scheme, improving their response time by 72% in Financial trace.

关键词： flash memory flash translation layer storage system

Nurses'attitude toward patients'safety climate during COVID-19 pandemic:a cross-sectional study

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Frontiers of Nursing 2024年第1期11卷 39-46页

作者： Asra Nassehi Kobra Ghorbanzadeh Somaye Moayedi Javad Jafari Parvin Mahmoodi Mojtaba Jafari Department of Nursing Bam University of Medical SciencesBamIran Department of Nursing Khalkhal University of Medical SciencesKhalkhalIran Community Nursing research center Department of NursingZahedan University of Medical SciencesZahedanIran Clinical Care research center Department of NursingNursing and Midwifery SchoolKurdistan University of Medical SciencesSanandajIran

Objective:Patient safety is a fundamental factor in improving the quality of care provided in ***,it is considered a significant parameter by all healthcare organizations around the *** present study was conducted to investigate the attitude of nurses toward the patient safety climate during the Coronavirus Disease 2019(COVID-19)pandemic in the southeast of ***:This is a cross-sectional descriptive *** all the nurses working in one of the hospitals in the southeast of Iran,171 nurses participated in the study through convenience sampling *** survey was conducted between June 1 and July 30,2020.A 2-part questionnaire including demographic information and an assessment of nurses'attitudes toward patients'safety climate was used for data collection in *** content validity of the scale is(0.77)and reliability was re-calculated and confirmed by the present study with Cronbach's alpha(α=0.9).Data were analyzed by SPSS 20(ibm Corporation,Armonk,New York,United States)using descriptive and analytical statistical ***:The mean score of safety climates was 3.2±5.20(out of 5 scores).The results showed that among all dimensions of the safety climate,only the education dimension was statistically significant between males and females(P<0.001).Also,there was a significant relationship between the overall average of the safety climate and its dimensions according to the people's position only in the dimension of supervisors'attitude(P<0.01)and burnout(P<0.01).Additionally,a significant correlation between the education level and the overall score of safety climate(P<0.01),as well as the supervisor's attitude dimension(P<0.01),was ***:The results showed that the safety climate was at a relatively favorable *** the impact of nurses'attitudes on the safety climate of patients,its improvement seems *** is recommended to design training courses and educate nurses in order to promote a p

关键词： COVID-19 Iran nurses patient safety climate

Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

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npj Computational Materials 2021年第1期7卷 619-627页

作者： Qi Gao Gavin O.Jones Mario Motta Michihiko Sugawara Hiroshi CWatanabe Takao Kobayashi Eriko Watanabe Yu-ya Ohnishi Hajime Nakamura Naoki Yamamoto Mitsubishi Chemical Corporation Science&Innovation CenterYokohamaJapan Quantum Computing center Keio UniversityYokohamaJapan ibm Quantum IBM Research-AlmadenSan JoseCAUSA Materials Informatics Initiative Yokkaichi Research CenterJSR CorporationYokkaichiMieJapan ibm research-Tokyo TokyoJapan Department of Applied Physics and Physico-Informatics Keio UniversityYokohamaJapan

A quantum chemistry study of the first singlet(S_(1))and triplet(T_(1))excited states of phenylsulfonyl-carbazole compounds,proposed as useful thermally activated delayed fluorescence(TADF)emitters for organic light emitting diode(OLED)applications,was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver(qEOM-VQE)and Variational Quantum Deflation(VQD)algorithms on quantum simulators and *** quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals(HOMO,LUMO)of the TADF *** differences in energy separations between S_(1) and T_(1)(ΔEST)predicted by calculations on quantum simulators were found to be in excellent agreement with experimental *** of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms,respectively,to perform simulations on quantum devices without error *** utilizing state tomography to purify the quantum states and correct energy values,the large errors found for unmitigated results could be improved to differences of,at most,4 mHa with respect to exact ***,excellent agreement could be found between values ofΔEST predicted by quantum simulations and those found in experiments.

关键词： quantum excited occupied

Model-based system configuration approach for Internetware

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Science China(Information Sciences) 2013年第8期56卷 21-40页

作者： LI Ying SUN KeWei YANG Jie LIU TianCheng ZENG LiangZhao ibm research-China National Engineering research center for Software Engineering Peking University ibm Thomas J.Watson research center

Internetware,a new software paradigm,enables systems to be built and evolved for better service quality according to changes in the ***,at the same time Internetware greatly complicates system management tasks due to the autonomy,cooperation and evolution of its *** fact,the configuration of large-scale Internet-based software in the real scenarios is likely to involve a large number of components and hundreds of associated configuration options with variables,whose values may be dynamically determined depending on the execution environment,or to cope with needs of *** this paper,we firstly analyze the configuration issues of Internetware,and then present a model-based engineering approach to managing the configuration for Internetware *** on the Architecture Based Composition model,an internetware configuration process model is proposed that abstracts the configuration in the lifecycle of *** on the fundamental activities in configuration process,the methods and mechanisms of analyzing and performing the configuration in terms of its constraints,dependencies,heterogeneity and dynamics,with supporting tools to realize the configuration automation,are *** proposed methods and mechanisms have been implemented,validated and rolled out in ibm software products and Cloud center.

关键词： Internetware system configuration model-based dynamic scaling

Multi level cell (MLC) in 3D crosspoint phase change memory array

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Science China(Information Sciences) 2021年第6期64卷 225-226页

作者： Nanbo GONG ibm T.J.Watson research center

The success of memory technology is of vital importance in order to handle emerging mass amount of data in our daily lives. Let us take one example here: The ibm summit is the supercomputer released in 2018 and it plays an important role to help researchers run large numbers of calculations and better understand COVID-191). To enable such powerful computing capability, the ibm summit includes250 petabytes storage capacity2). To make a fair comparison, this is larger than the total number of all the ants we can find on the earth(on the order of 10;–10;)3).

关键词： MLC Multi level cell in 3D crosspoint phase change memory array

Nanogel Star Polymers as Interesting Soft Colloid Materials for Biomedical Applications: No Assembly Required

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Nanogel Star Polymers as Interesting Soft Colloid Materials ...