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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

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 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

ibm Voice Conversion Systems for 2007 TC-STAR Evaluation

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Tsinghua Science and Technology 2008年第4期13卷 510-514页

作者：双志伟 Raimo Bakis 秦勇 ibm China research Lab Beijing 100084 China ibm Watson research Center Yorktown Height NY 10598 USA

This paper proposes a novel voice conversion method by frequency warping. The frequency warping function is generated based on mapping formants of the source speaker and the target speaker. In addition to frequency warping, fundamental frequency adjustment, spectral envelope equalization, breathiness addition, and duration modification are also used to improve the similarity to the target speaker. The proposed voice conversion method needs only a very small amount of training data for generating the warping function, thereby greatly facilitating its application. Systems based on the proposed method were used for the 2007 TC-STAR intra-lingual voice conversion evaluation for English and Spanish and a cross-lingual voice conversion evaluation for Spanish. The evaluation results show that the proposed method can achieve a much better quality of converted speech than other methods as well as a good balance between quality and similarity. The ibm1 system was ranked No. 1 for English evaluation and No. 2 for Spanish evaluation. Evaluation results also show that the proposed method is a convenient and competitive method for crosslingual voice conversion tasks.

关键词： voice conversion frequency warping mapping formants

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

Software Radio: A Review of Design Considerations and Digital Hardware Choices

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China Communications 2009年第1期6卷 64-72页

作者： Parul Gupta Pradipta Dey Shivkumar Kalyanaraman Wang Qing Chen Jianwen Lin YongHua ibm India research Lab Bangalore ibm India research Lab Delhi ibm China research Lab Beijing

This paper reviews the requirements for Software Defi ned Radio (SDR) systems for high-speed wireless applications and compares how well the different technology choices available-from ASICs, FPGAs to digital signal p... 详细信息

关键词： ASIC FPGA DSP GPP processor software radio SDR wireless networks

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

Lattice-based digital signatures

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National Science Review 2021年第9期8卷 9-10页

作者： Vadim Lyubashevsky Zurich research Laboratory IBM Research

Digital signatures and key exchange protocols are the two most important public key cryptographic primitives used in the electronic transmission of data. The goal of key exchange is to preserve the secrecy of the communication, while the goal of digital signatures is to guarantee the authenticity of the exchanged messages. Constructions of digital signature schemes based on classical mathematical assumptions appeared shortly following the invention of public key cryptography in the late 1970s. And just like with key exchange,

关键词： lattice cryptography digital signatures standardization

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 ...