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A general-purpose machine learning framework for predicting properties of inorganic materials

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npj Computational Materials 2016年第1期2卷 70-76页

作者： Logan Ward Ankit Agrawal alok choudhary Christopher Wolverton Department of Materials Science and Engineering Northwestern UniversityEvanstonILUSA Department of Electrical Engineering and Computer Science Northwestern UniversityEvanstonILUSA

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials *** prior examples have demonstrated successful models for some applications,many more applications exist where machine learning can make a strong *** enable faster development of machine-learning-based models for such applications,we have created a framework capable of being applied to a broad range of materials *** method works by using a chemically diverse list of attributes,which we demonstrate are suitable for describing a wide variety of properties,and a novel method for partitioning the data set into groups of similar materials to boost the predictive *** this manuscript,we demonstrate how this new method can be used to predict diverse properties of crystalline and amorphous materials,such as band gap energy and glass-forming ability.

关键词： method properties inorganic

Recent advances and applications of deep learning methods in materials science

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npj Computational Materials 2022年第1期8卷 548-573页

作者： Kamal choudhary Brian DeCost Chi Chen Anubhav Jain Francesca Tavazza Ryan Cohn Cheol Woo Park alok choudhary Ankit Agrawal Simon J.L.Billinge Elizabeth Holm Shyue Ping Ong Chris Wolverton Materials Science and Engineering Division National Institute of Standards and TechnologyGaithersburgMD20899USA Theiss Research La JollaCA92037USA DeepMaterials LLC Silver SpringMD20906USA Material Measurement Science Division National Institute of Standards and TechnologyGaithersburgMD20899USA Department of NanoEngineering University of California San DiegoSan DiegoCA92093USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCAUSA Department of Materials Science and Engineering Carnegie Mellon UniversityPittsburghPA15213USA Department of Materials Science and Engineering Northwestern UniversityEvanstonIL60208USA Department of Electrical and Computer Engineering Northwestern UniversityEvanstonIL60208USA Department of Applied Physics and Applied Mathematics and the Data Science Institute Fu Foundation School of Engineering and Applied SciencesColumbia UniversityNew YorkNY10027USA

Deep learning(DL)is one of the fastest-growing topics in materials data science,with rapidly emerging applications spanning atomistic,image-based,spectral,and textual data *** allows analysis of unstructured data and automated identification of *** recent development of large materials databases has fueled the application of DL methods in atomistic prediction in *** contrast,advances in image and spectral data have largely leveraged synthetic data enabled by high-quality forward models as well as by generative unsupervised DL *** this article,we present a high-level overview of deep learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation,materials imaging,spectral analysis,and natural language *** each modality we discuss applications involving both theoretical and experimental data,typical modeling approaches with their strengths and limitations,and relevant publicly available software and *** conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations,challenges,and potential growth areas for DL methods in materials science.

关键词： learning limitations textual

Study of damage behavior and repair effectiveness of patch repaired carbon fiber laminate under quasi-static indentation loading

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Defence Technology（防务技术） 2024年第4期34卷 29-41页

作者： alok Kumar Chinmaya Kumar Sahoo A.Arockiarajan Department of Applied Mechanics Indian Institute of Technology MadrasChennai 600036India

Damage caused due to low-velocity impacts in composites leads to substantial deterioration in their residual strength and eventually provokes structural *** work presents an experimental investigation on the effects of different patch and parent laminate stacking sequences on the enhancement of impact strength of Carbon Fiber Reinforced Polymers(CFRP)composites by utilising the adhesively bonded external patch repair *** evolution study is also performed with the aid of Acoustic Emission(AE).Two different quasi-isotropic configurations were selected for the parent laminate,viz.,[45°/45°/0°/0°]s and[45°/0°/45°/0°]*** Static Indentation(QSI)test was performed on both the pristine laminates,and damage areas were detected by using the C-scan inspection *** laminates were repaired by using a single-sided patch of two different configurations,viz.,[45°/45°/45°/45°]and[45°/0°/0°/45°],and employing a circular plug to fill the damaged *** different combinations of repaired laminates with two configurations of each parent and patch laminate were produced,which were further subjected to the QSI *** results reveal the effectiveness of the repair method,as all the repaired laminates show higher impact resistance compared to the respective pristine *** of[45°/0°/0°/45°]configuration when repaired by taking[45°/45°/0°/0°]s and[45°/0°/45°/0°]s as parents exhibited 68%and 73%higher peak loads,respectively,than the respective pristine ***,parent and patch of configuration[45°/0°/45°/0°]s and[45°/0°/0°/45°],respectively,attain the highest peak load,whereas[45°/45°/0°/0°]s and[45°/45°/45°/45°]combinations possess the most gradual decrease in the load.

关键词： Carbon fiber reinforced polymers(CFRP) Quasi-isotropic laminate Quasi static indentation(QSI) Acoustic emission(AE) Composite repair

An improved reverse time migration for subsurface imaging over complex geological structures:A numerical study

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Energy Geoscience

Energy Geoscience 2024年第2期5卷 290-297页

作者： alok Kumar Routa Priya Ranjan Monahty Department of Applied Geophysics IIT(ISM)DhanbadJharkhandIndia

In seismic exploration,it is a critical task to image and interpret different seismic signatures over complex geology due to strong lateral velocity contrast,steep reflectors,overburden strata and dipping *** understand the behavior of these seismic signatures,nowadays Reverse Time Migration(RTM)technique is used extensively by the oil&gas *** the extrapolation phase of RTM,the source wavefield needs to be saved,which needs high storage memory and large computing *** two are the main obstacles of RTM for production *** order to overcome these disadvantages,in this study,a second-generation improved RTM technique is *** this improved form,a shift operator is introduced at the time of imaging condition of RTM algorithm which is performed automatically both in space and time *** effort is made to produce a better-quality image by minimizing the computational time as well as numerical *** proposed method is applied over various benchmark models and validated by implementing over one field data set from the Jaisalmer Basin,*** the analysis,it is observed that the method consumes a minimum of 45%less storage space and reduce the execution time by 20%,as compared to conventional *** proposed RTM is found to work efficiently in comparison to the conventional RTM both in terms of imaging quality and minimization of numerical artefacts for all the benchmark models as well as field data.

关键词： Imaging condition Reverse time migration(RTM) Seismic imaging Velocity-depth model Wave propagation

Characterization and Propagation of Historical and Projected Droughts in the Umatilla River Basin, Oregon, USA

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Advances in Atmospheric Sciences 2024年第2期41卷 247-262,I0020-I0028页

作者： Sudip GAUTAM alok SAMANTARAY Meghna BABBAR-SEBENS Meenu RAMADAS School of Civil and Construction Engineering Oregon State UniversityCorvallisOR 97331USA School of Infrastructure Indian Institute of TechnologyBhubaneswarOdisha 752050India

Climate change is expected to have long-term impacts on drought and wildfire risks in Oregon as summers continue to become warmer and drier. This paper investigates the projected changes in drought characteristics and drought propagation in the Umatilla River Basin in northeastern Oregon for mid-century(2030–2059) and late-century(2070–2099) climate scenarios. Drought characteristics for projected climates were determined using downscaled CMIP5 climate datasets from ten climate models and Soil and Water Assessment Tool to simulate effects on hydrologic processes. Short-term(three months) drought characteristics(frequency, duration, and severity) were analyzed using four drought indices, including the Standardized Precipitation Index(SPI-3), Standardized Precipitation-Evapotranspiration Index(SPEI-3), Standardized Streamflow Index(SSI-3), and the Standardized Soil Moisture Index(SSMI-3). Results indicate that short-term meteorological droughts are projected to become more prevalent, with up to a 20% increase in the frequency of SPI-3drought events. Short-term hydrological droughts are projected to become more frequent(average increase of 11% in frequency of SSI-3 drought events), more severe, and longer in duration(average increase of 8% for short-term droughts).Similarly, short-term agricultural droughts are projected to become more frequent(average increase of 28% in frequency of SSMI-3 drought events) but slightly shorter in duration(average decrease of 4%) in the future. Historically, drought propagation time from meteorological to hydrological drought is shorter than from meteorological to agricultural drought in most sub-basins. For the projected climate scenarios, the decrease in drought propagation time will likely stress the timing and capacity of water supply in the basin for irrigation and other uses.

关键词： Umatilla drought SPI SPEI SSI SSMI

Insight into Metabolomic Profiling of Tinospora cordifolia: Recent Advances and Future Perspectives of Quality Control

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World Journal of Traditional Chinese Medicine 2024年第2期10卷 137-148页

作者： Atiqul Islam C.Anurag Nazia Siddiqui Xianting Ding alok Sharma College of Pharmacy JSS Academy of Technical EducationNoidaUttar PradeshIndia Department of Pharmaceutical Technology MIETMeerutUttar PradeshIndia Institute for Personalized Medicine School of Biomedical EngineeringShanghai Jiao Tong UniversityShanghaiChina

The objective of this study was to offer a review of previous works on Tinospora cordifolia(TC) metabolomics with a highlight on the use of metabolomics in comparative evaluations between varieties and selection of optimum cultivation, collection, and extraction procedures, providing insights into pharmaceutical and food product quality monitoring. Scholarly databases were searched to gather relevant information on TC's therapeutic usefulness, phytoconstituent studies, metabolomics, and applications. Pub Chem was used to learn the structures of several of the metabolites. The various medicinal properties of TC were extensively researched. The most essential portions of the plant in Ayurvedic medicines are the stems. Bioactive phytochemicals such as steroidal lactones, alkaloids, diterpenoids, and phenolic compounds are present in the roots and leaves. Metabolomic analysis revealed that, in addition to the season and geographical region of the sample collected, the metabolite profiles of TC also depend on the parts of the plant taken as a sample and also the plant's stage of growth. The amounts of secondary metabolites differed between morpho/chemotypes within the TC species. Despite the fact that research on TC began several decades ago, the diversity of phytoconstituents was not appreciated because of a lack of reliable techniques for phytochemical fingerprinting. The uncovering of several novel metabolites was aided by advances in chromatography combined with mass spectrometry. To produce a full metabolomic profile, researchers used mutually complementary techniques. Following that, data analysis and searches against spectrum databases allowed for signal annotation and interpretation of metabolites in large quantities without separating them separately. The current review includes a critical assessment of metabolomic data and an overview of the technique's various applications. It is vital to establish the metrics of quality control of herbal medicines in order to

关键词： Analytical tools metabolomics quality control secondary metabolites Tinospora cordifolia

Lipid-nanoparticle-enabled nucleic acid therapeutics for liver disorders

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Acta Pharmaceutica Sinica B 2024年第7期14卷 2885-2900页

作者： Porkizhi Arjunan Durga Kathirvelu Gokulnath Mahalingam Ashish Kumar Goel Uday George Zacharaiah alok Srivastava Srujan Marepally Center for Stem Cell Research(A Unit of inStem Bengaluru)Christian Medical College CampusBagayamVellore 632002Tamil NaduIndia Manipal academy for higher education Mangalore 576104KarnatakaIndia Department of Hematology Christian Medical College&HospitalVellore 632004Tamil NaduIndia Department of Hepatology Christian Medical College&HospitalVellore 632004Tamil NaduIndia

Inherited genetic disorders of the liver pose a significant public health *** transplantation is often limited by the availability of donor livers and the exorbitant costs of immunosuppressive *** overcome these limitations,nucleic acid therapy provides a hopeful alternative that enables gene repair,gene supplementation,and gene silencing with suitable *** viral vectors are the most efficient and preferred for gene therapy,pre-existing immunity debilitating immune responses limit their *** a potential alternative,lipid nanoparticle-mediated vectors are being explored to deliver multiple nucleic acid forms,including pDNA,mRNA,siRNA,and ***,we discuss the broader applications of lipid nanoparticles,from protein replacement therapy to restoring the disease mechanism through nucleic acid delivery and gene editing,as well as multiple preclinical and clinical studies as a potential alternative to liver transplantation.

关键词： Lipid nanoparticle Liver disorders Gene therapy Gene editing Nucleic acid delivery pDNA mRNA siRNA ASO Clinical trials

Plant based metabolomics:a future prospective and versatile tool for metabolite databases of Curcuma longa

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未来食品学报(英文) 2024年第1期4卷 37-47页

作者： Shuvendhu Gupta Amrat Pal Singh Gurpreet Singh Xianting Ding alok Sharma Department of Pharmacognosy ISF College of PharmacyMoga 142001India Department of Pharmaceutical Chemistry ISF College of PharmacyMoga 142001India School of Biomedical Engineering Med-X Research InstituteShanghai Jiao Tong UniversityShanghai 200030China

Sophisticated analytical instruments are used for quality evaluation and scientific validation to compliance the Sophisticated analytical instruments are used for quality evaluation and scientific validation to compliance the market ***,increase in demand of Curcuma longa has led to a high swing in small and medium food *** present review is devoted to an in-depth information on metabolite database of *** from different analytical techniques such as high-performance thin-layer chromatography(HPTLC),liquid chromatography-mass spectrometry,gas chromatography-mass spectrometry and nuclear magnetic *** work highlights different extraction methods,phytochemistry along with structure activity relationship,nutritional profiling,market viability and pharmacology of *** bioactives of *** depends on various factors such as plants growth,temperature,humidity,soil type,collection,drying and extraction *** factors can contribute in quality evaluation of the food supplements if need to be *** introduction of omics approaches can helpful to explore the quality and identification of potential lead of *** results could play an essential role in the area of food-phyto based ***,metabolomics techniques may provide a analytical platfom by combination of different"omics"data souces for future esearch to food sand herbal based products.

关键词： Curcuma longa Omics approaches Multidisciplinary method Quality control Metabolomics

Bioelectronic medicine in modulation of cortical spreading depolarization and beyond

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Neural Regeneration Research 2025年第2期20卷 481-482页

作者： Khaled alok Timothy G.White Chunyan Li Department of Neurosurgery Donald and Barbara Zucker School of Medicine at Hofstra/NorthwellHempsteadNYUSA Translational Brain Research Laboratory The Feinstein Institutes for Medical ResearchManhassetNYUSA

Bioelectronic interventions,specifically trigeminal nerve st imulat ion(TNS),have attracted considerable attention in conditions where cortical spreading depolarizations(CSDs)accompanied by compromised cerebral perfusion may exacerbate neurological *** pharmacological interventions have demonstrated initial potential in addressing CSDs,a standardized treatment approach has not yet been *** objective of this perspective is to explore emerging bioelectronic methodologies for addressing CSDs,particularly emphasizing TNS,and to underscore TNS’s capacity to enhance neurovascular coupling and cerebral perfusion.

关键词： cerebral perfusion electronic