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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

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

MAGNETIC RELAXATION STUDIES OF COORDINATED SOLVENT MOLECULES IN METALLOPROTEINS

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分子科学学报 1982年第4期 129-140页

作者： SeymourH.Koenig RodneyD.Brown Ⅲ ibm thomas j.watson research Center Yorktown Heights New York 10598 ibm thomas j.watson research Center Yorktown Heights New York 10598 ibm thomas j.watson research Center Yorktown Heights New York 10598

IN the early investigations of nuclear magnetic resonance in li-quids,paramagnetic ions were added to regulate the magnetic re-laxation rates of solvent protons and to study the ion-solventcomplexes *** theory of relaxation that was developedas experimental techniques improved was very successful for de-scribing the observed ***,the same theory ap-plied to analogous studies of solutions in which these paramagne-tic ions are complexed with protein gave ambiguous *** advent of NMRD data (i.e.,relaxation rate as a function ofmagnetic field),it became increasingly clear that the theoryadequate for aquoions was inadequate for ion-protein *** trace this history,in part using data now readily attainablewith greatly improved instrumentation,and show that the majorreason for the inadequacy relates to the need for new models forsolvent-protein *** phenomena are far richer thanoriginally anticipated.

关键词： MAGNETIC RELAXATION STUDIES OF COORDINATED SOLVENT MOLECULES IN METALLOPROTEINS

Clustering by Pattern Similarity

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journal of Computer Science & Technology 2008年第4期23卷 481-496页

作者：王海勋裴健 ibm T.j.watson research Center HawthorneNY 10533 Simon Fraser University British Columbia

The task of clustering is to identify classes of similar objects among a set of objects. The definition of similarity varies from one clustering model to another. However, in most of these models the concept of similarity is often based on such metrics as Manhattan distance, Euclidean distance or other Lp distances. In other words, similar objects must have close values in at least a set of dimensions. In this paper, we explore a more general type of similarity. Under the pCluster model we proposed, two objects are similar if they exhibit a coherent pattern on a subset of dimensions. The new similarity concept models a wide range of applications. For instance, in DNA microarray analysis, the expression levels of two genes may rise and fall synchronously in response to a set of environmental stimuli. Although the magnitude of their expression levels may not be close, the patterns they exhibit can be very much alike. Discovery of such clusters of genes is essential in revealing significant connections in gene regulatory networks. E-commerce applications, such as collaborative filtering, can also benefit from the new model, because it is able to capture not only the closeness of values of certain leading indicators but also the closeness of （purchasing, browsing, etc.） patterns exhibited by the customers. In addition to the novel similarity model, this paper also introduces an effective and efficient algorithm to detect such clusters, and we perform tests on several real and synthetic data sets to show its performance.

关键词： data mining clustering pattern similarity

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Active learning of deep surrogates for PDEs:application to metasurface design

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npj Computational Materials 2020年第1期6卷 312-318页

作者： Raphaël Pestourie Youssef Mroueh Thanh V.Nguyen Payel Das Steven G.johnson Department of Mathematics Massachusetts Institute of Technology77 Massachusetts AveCambridgeMA 02139USA ibm research AI IBM Thomas J Watson Research CenterYorktown HeightsYorktownNY 10598USA MIT-ibm watson AI Lab CambridgeMA 02139USA Iowa State University AmesIA 50011USA

Surrogate models for partial differential equations are widely used in the design of metamaterials to rapidly evaluate the behavior of composable ***,the training cost of accurate surrogates by machine learning can rapidly increase with the number of *** photonic-device models,we find that this training becomes especially challenging as design regions grow larger than the optical *** present an active-learning algorithm that reduces the number of simulations required by more than an order of magnitude for an NN surrogate model of optical-surface components compared to uniform random *** show that the surrogate evaluation is over two orders of magnitude faster than a direct solve,and we demonstrate how this can be exploited to accelerate large-scale engineering optimization.

关键词： optimization surrogate faster

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Phase change memory

Science China(Information Sciences) 2011年第5期54卷 1061-1072页

作者： LAM Chung ibm research T.J. Watson Research Center Yorktown Heights New York 10598 USA

Phase change memory (PCM) is a non-volatile solid-state memory technology based on the large resistivity contrast between the amorphous and crystalline states in phase change materials. We present the physics behind this large resistivity contrast and describe how it is being exploited to create high density PCM. We address the challenges facing this technology, including the design of PCM cells, fabrication, device variability, thermal cross-talk and write disturb. We discuss the scalability, assess the performance, and examine the reliability of PCM including data retention, multi-bit storage and endurance.

关键词： solid state memory non-volatile DRAM flash phase change resistive memory data retention write endurance solid-state drive computer memory

Physical and toxicological profiles of human IAPP amyloids and plaques

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Science Bulletin 2019年第1期64卷 26-35页

作者： Aleksandr Kakinen Yunxiang Sun Ibrahim javed Ava Faridi Emily H.Pilkington Pouya Faridi Anthony W.Purcell Ruhong Zhou Feng Ding Sijie Lin Pu Chun Ke thomas P.Davis ARC centre of Excellence in Convergent Bio-Nano Science and Technology Monash Institute of Pharmaceutical Sciences Monash University Department of Physics and Astronomy Clemson University College of Environmental Science and Engineering Shanghai Institute of Pollution Control and Ecological Security Biomedical Multidisciplinary Innovation Research Institute Shanghai East Hospital Tongji University Infection and Immunity Program & Department of Biochemistry and Molecular Biology Biomedicine Discovery Institute Monash University ibm thomas j.watson research Center Department of Chemistry Columbia University

Although much has been learned about the fibrillization kinetics, structure and toxicity of amyloid proteins, the properties of amyloid fibrils beyond the saturation phase are often perceived as chemically and biologically inert, despite evidence suggesting otherwise. To fill this knowledge gap, we examined the physical and biological characteristics of human islet amyloid polypeptide(IAPP) fibrils that were aged up to two months. Not only did aging decrease the toxicity of IAPP fibrils, but the fibrils also sequestered fresh IAPP and suppressed their toxicity in an embryonic zebrafish model. The mechanical properties of IAPP fibrils in different aging stages were probed by atomic force microscopy and sonication, which displayed comparable stiffness but age-dependent fragmentation, followed by self-assembly of such fragments into the largest lamellar amyloid structures reported to date. The dynamic structural and toxicity profiles of amyloid fibrils and plaques suggest that they play active, long-term roles in cell degeneration and may be a therapeutic target for amyloid diseases.

关键词： IAPP Amyloid Plaque Self assembly Toxicity

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Highly efficient GaAs solar cells by limiting light emission angle

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Light(Science & Applications) 2013年第1期2卷 236-241页

作者： Emily D Kosten jackson H Atwater james Parsons Albert Polman Harry A Atwater thomas j.watson Laboratories of Applied Physics California Institute of TechnologyPasadenaCA 91125 USA Center for Nanophotonics FOM-Institute AMOLFScience Park 1041098XG AmsterdamThe Netherlands

In a conventional flat plate solar cell under direct sunlight,light is received from the solar disk,but is re-emitted *** isotropic emission corresponds to a significant entropy increase in the solar cell,with a corresponding drop in ***,using a detailed balance model,we show that limiting the emission angle of a high-quality GaAs solar cell is a feasible route to achieving power conversion efficiencies above 38%with a single *** highest efficiencies are predicted for a thin,light trapping cell with an ideal back reflector,though the scheme is robust to a non-ideal back *** with a conventional planar cell geometry illustrates that limiting emission angle in a light trapping geometry not only allows for much thinner cells,but also for significantly higher overall efficiencies with an excellent rear ***,we present ray-tracing and detailed balance analysis of two angular coupler designs,show that significant efficiency improvements are possible with these couplers,and demonstrate initial fabrication of one coupler design.

关键词： detailed balance GaAs solar cell light trapping photovoltaics two photon lithography

CLEAN:Frequent Pattern-Based Trajectory Compression and Computation on Road Networks

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China Communications 2020年第5期17卷 119-136页

作者： Peng Zhao Qinpei Zhao Chenxi Zhang Gong Su Qi Zhang Weixiong Rao Tongji University Shanghai 201804China ibm T.j.watson research Center New York 10598USA

The volume of trajectory data has become tremendously huge in recent years. How to effectively and efficiently maintain and compute such trajectory data has become a challenging task. In this paper, we propose a trajectory spatial and temporal compression framework, namely CLEAN. The key of spatial compression is to mine meaningful trajectory frequent patterns on road network. By treating the mined patterns as dictionary items, the long trajectories have the chance to be encoded by shorter paths, thus leading to smaller space cost. And an error-bounded temporal compression is carefully designed on top of the identified spatial patterns for much low space cost. Meanwhile, the patterns are also utilized to improve the performance of two trajectory applications, range query and clustering, without decompression overhead. Extensive experiments on real trajectory datasets validate that CLEAN significantly outperforms existing state-of-art approaches in terms of spatial-temporal compression and trajectory applications.

关键词： trajectory compression pattern mining spatial-temporal compressions range query clustering

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