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| 1 | A general-purpose machine learning framework for predicting properties of inorganic materials显示文摘A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data.While prior examples have demonstrated successful models for some applications,many more applications exist where machine learning can make a strong impact.To 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 data.Our 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 accuracy.In 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. | Logan Ward Ankit Agrawal Alok Choudhary Christopher Wolverton | 2016 | npj Computational Materials2016，，1： | 83 |
| 2 | Underground void filling by cemented mill tailings显示文摘Underground mining always create voids.These voids can cause subsidence of surface.So it is always a demand to fill the void in such a manner that the effect of underground mining can be minimized.Void filling using mill tailings especially in metal mining is one of the best techniques.The tailings produced in milling process have traditionally been disposed in tailing ponds creating a waste disposal and environmental problems in terms of land degradation,air and water pollution,etc.This disposal practice is more acute in the metal milling industry where the fine grinding,required for value liberation,results in the production of very fine tailings in large percentage.This paper includes discussions on the effectiveness of different paste mixes with varying cement contents in paste backfilling operations.The results revealed that material composition and use of super plasticizer strongly influenced the strength of cemented backfill. | Choudhary Bhanwar Singh Kumar Santosh | 2013 | International Journal of Mining Science and Technology2013，23，6： | 18 |
| 3 | 山银花化学成分与其生物活性的研究进展(英文)显示文摘山银花作为中国传统中药,在中国有数千年历史。目前,山银花在湖南省有广泛栽培,主要作为清热药和消毒药应用。山银花主要包括咖啡酸衍生物、挥发油、黄酮类化合物、环烯醚萜苷和萜类化合物,主要有抗炎、抗肿瘤、抗氧化、抗过敏、免疫调节及抗菌活性等。本文通过查阅相关文献,对山银花的化学成分及其生物活性进行了全面的系统总结。 | 汤嫣然 曾婷 Salman zafar 袁汉文 李斌 彭彩云 王思成 翦雨青 覃艳 Muhammad Iqbal Choudhary 王炜 | 2018 | Digital Chinese Medicine2018，1，2： | 17 |
| 4 | Effect of precut sphincterotomy on post-endoscopic retrograde cholangiopancreatography pancreatitis:A systematic review and meta-analysis显示文摘AIM:To conduct a systemic review and meta-analysis to investigate the role of early precut technique.Multiple randomized controlled trails(RCTs)have reported conflicting results of the early precut sphincterotomy.METHODS:MEDLINE/PubMed,EMBASE,Cochrane Central Register of Controlled Trials and Database of Systematic Reviews,and recent abstracts from major conference proceedings were searched(June 2013).Randomized and non-randomized studies comparing early precut technique with prolonged standard methods were included.Pooled estimates of post-endoscopic retrograde cholangiopancreatography(ERCP)pancreatitis(PEP),cannulation and adverse events were analyzed by using odds ratio(OR).Random and fixed effects models were used as appropriate.Publication bias was assessed by funnel plots.Heterogeneity among studies was assessed by calculating I2 measure of inconsistency.RESULTS:Seven randomized and seven non-randomized trials met inclusion criteria.Meta-analysis of RCTs showed a decrease trend for PEP with early precut sphincterotomy but was not statistically significant(OR=0.58;95%CI:0.32-1.05;P=0.07).No heterogeneity was noted among the studies with I2 of 0%.CONCLUSION:Early precut technique for common bile duct cannulation decreases the trend of post-ERCP pancreatitis. | Abhishek Choudhary Jessica Winn Sameer Siddique Murtaza Arif Zainab Arif Ghassan M Hammoud Srinivas R Puli Jamal A Ibdah Matthew L Bechtold | 2014 | World Journal of Gastroenterology2014，20，14： | 13 |
| 5 | Development and characterization of an atorvastatin solid dispersion formulation using skimmed milk for improved oral bioavailability显示文摘Atorvastatin has low aqueous solubility resulting in low oral bioavailability(12%)and thus presents a challenge in formulating a suitable dosage form.To improve the aqueous solubility,a solid dispersion formulation of atorvasta tin was prepared by lyophilization utilising skimmed milk as a carrier.Six different formulations were prepared with varying ratios of drug and carrier and the corresponding physical mixtures were also prepared.The formation of a solid dispersion formulation was confirmed by differential scanning ca lorimetry and X-ray diffraction studies.The optimum drug-to-carrier ratio of 1:9 en hanced solubility nearly 33-fold as compared to pure drug.In vitro drug release studies exhibited a cumulative release of 83.69% as compared to 22.7% for the pure drug.Additionally,scanning electron microscopy studies suggested the conversion of crystalline atorvastatin to an amorphous form.In a Triton-induced hyperlipidemia model,a 3-fold increase in the lipid lowering potential was obtained with the reformulated drug as compared to pure drug.These results suggest that solid dispersion of atorvastatin using skimmed milk as carrier is a promising approach for oral delivery of atorvastatin. | Ankush Choudhary Avtar C.Rana Geeta Aggarwal Virender Kumar Foziyah Zakir | 2012 | Acta Pharmaceutica Sinica B2012，2，4： | 10 |
| 6 | The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design显示文摘The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)techniques.JARVIS is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment. | Kamal Choudhary Kevin F.Garrity Andrew C.E.Reid Brian DeCost Adam J.Biacchi Angela R.Hight Walker Zachary Trautt Jason Hattrick-Simpers A.Gilad Kusne Andrea Centrone Albert Davydov Jie Jiang Ruth Pachter Gowoon Cheon Evan Reed Ankit Agrawal Xiaofeng Qian Vinit Sharma Houlong Zhuang Sergei V.Kalinin Bobby G.Sumpter Ghanshyam Pilania Pinar Acar Subhasish Mandal Kristjan Haule David Vanderbilt Karin Rabe Francesca Tavazza | 2020 | npj Computational Materials2020，，1： | 10 |
| 7 | Bowel preparation prior to colonoscopy:A continual search for excellence显示文摘Bowel preparation prior to colonoscopy is essential to maximize the benefits of colonoscopy.Numerous bowel preparations have been studied,ranging from 4 L polyethylene glycol(PEG) to split-dose regimens to 2 L PEG with an adjunct laxative(senna,bisacodyl,ascorbic acid).Due to the large volume of PEG required for adequate bowel preparation,many studies have focused on reducing this large volume to only 2 L PEG with the addition of an adjunct.Recently,a randomized controlled trial by Tajika et al showed that the addition of mosapride to only 1.5 L PEG was non-inferior to mosapride and 2 L PEG for bowel cleansing but did provide improvements in patient tolerance.This study offers yet another potential bowel preparation for patients undergoing colonoscopy and may trigger further studies with 1.5 L PEG with an adjunct.In this letter,we discuss the current state of bowel preparation prior to colonoscopy and offer information to guide clinicians on choosing the appropriate bowel preparation for their patients. | Matthew L Bechtold Abhishek Choudhary | 2013 | World Journal of Gastroenterology2013，19，2： | 9 |
| 8 | ROS and oxidative burst:Roots in plant development显示文摘Reactive oxygen species(ROS)are widely generated in various redox reactions in plants.In earlier studies.ROS were considered toxic byproducts of aerobic metabolism.In recent years,it has become clear that ROS act as plant signaling molecules that participate in various processes such as growth and development.Several studies have elucidated the roles of ROS from seed germination to senescence.However,there is much to discover about the diverse roles of ROS as signaling molecules and their mechanisms of sensing and response.ROS may provide possible benefits to plant physiological processes by supporting cellular proliferation in cells that maintain basal levels prior to oxidative effects.Although ROS are largely perceived as either negative by-products of aerobic metabolism or makers for plant stress,elucidating the range of functions that ROS play in growth and development still require attention. | Anuj Choudhary Antul Kumar Nirmaljit Kaur | 2020 | Plant Diversity2020，42，1： | 9 |
| 9 | Recent advances and applications of deep learning methods in materials science显示文摘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 modalities.DL allows analysis of unstructured data and automated identification of features.The recent development of large materials databases has fueled the application of DL methods in atomistic prediction in particular.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 methods.In 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 processing.For 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 datasets.We 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. | 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 | 2022 | npj Computational Materials2022，，1： | 9 |
| 10 | Kadsura coccinea:A rich source of structurally diverse and biologically important compounds显示文摘Kadsura coccinea belongs to medicinally important genus Kadsura from the Schisandraceae family.It has been used in traditional Chinese medicine(TCM)for the treatment of rheumatoid arthritis and gastroenteric disorders.The initial phytochemical work focused on the identification of some structurally novel and diverse natural products,which turned the attention of many researchers towards this plant.Thus far,202 compounds have been reported in this plant.Lignans and terpenoids were found as the main chemical constituents of this plant.Some of the triterpenoids and sesquiterpenoids with novel structures are of particular interest for natural product researchers.The isolated compounds of this plant have shown different bioactivities including anti-tumor,anti-HIV,anti-inflammatory,nitric oxide(NO)production inhibitory and other pharmacological effects.This review systematically summarizes all the phytochemical and pharmacological work done so far on K.coccinea,and can be used as a reference for future research on this plant. | Yu-pei Yang Nusrat Hussain Liu Zhang Yan-zhe Jia Yu-qing Jian Bin Li Muhammad Iqbal Choudhary Atta-ur Rahman Wei Wang | 2020 | Chinese Herbal Medicines2020，12，3： | 8 |
| 11 | High-throughput density functional perturbation theory and machine learning predictions of infrared,piezoelectric,and dielectric responses显示文摘Many technological applications depend on the response of materials to electric fields,but available databases of such responses are limited.Here,we explore the infrared,piezoelectric,and dielectric properties of inorganic materials by combining highthroughput density functional perturbation theory and machine learning approaches.We computeΓ-point phonons,infrared intensities,Born-effective charges,piezoelectric,and dielectric tensors for 5015 non-metallic materials in the JARVIS-DFT database.We find 3230 and 1943 materials with at least one far and mid-infrared mode,respectively. | Kamal Choudhary Kevin F.Garrity Vinit Sharma Adam J.Biacchi Angela R.Hight Walker Francesca Tavazza | 2020 | npj Computational Materials2020，，1： | 7 |
| 12 | Antiglycation,antioxidant and toxicological potential of polyphenol extracts of alligator pepper,ginger and nutmeg from Nigeria显示文摘Objective:To evaluate the antioxidant and antiglycation potential of polyphenols from three spices;alligator pepper,ginger and nutmeg.Methods:Polyphenol extracts of these spices were subjected to brine-shrimp lethality assay,phyloloxicily test,DPPH and superoxide anion radical scavenging as well as BSA-glucose antiglycation assay.Results:Results obtained showed that polyphenol extract of ginger has the highest anlioxidant potential with IC_(50)0.075 and 0.070 mg/mL.for DPPH and superoxide anion radical scavenging assay while alligator pepper displayed highest antiglycation activity with IC_(50)0.125 mg/mL.However,nutmeg extract exhibited weakest cytotoxic and phytotoxic potential with LD_(50)4359.70 and 1490μg/mL respectively.Conclusions:It can be concluded that the polyphenol extracts of alligator pepper,ginger and nutmeg displayed good antioxidant as well as antiglycation potential and are,safe for consumption. | Kazeem MI Akanji MA Hafizur Rahman M Choudhary MI | 2012 | Asian Pacific Journal of Tropical Biomedicine2012，2，9： | 7 |
| 13 | 巴基斯坦传统医学发展现状与展望显示文摘巴基斯坦传统医学主要包括TIBB-E-UNANI、AYURVEDIC、顺势疗法、草药与非对抗疗法。近年来,巴基斯坦政府开始加强了传统医学的教育、科研、生产、贸易和立法管理。巴基斯坦政府和民间十分重视与我国在传统医学领域的合作。主要就巴基斯坦传统医学概况进行了介绍。 | 张新国 刘新民 Ahsana Dar Iqbal Choudhary | 2007 | 亚太传统医药2007，3，9： | 6 |
| 14 | Atomistic Line Graph Neural Network for improved materials property predictions显示文摘Graph neural networks(GNN)have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models.While most existing GNN models for atomistic predictions are based on atomic distance information,they do not explicitly incorporate bond angles,which are critical for distinguishing many atomic structures.Furthermore,many material properties are known to be sensitive to slight changes in bond angles.We present an Atomistic Line Graph Neural Network(ALIGNN),a GNN architecture that performs message passing on both the interatomic bond graph and its line graph corresponding to bond angles.We demonstrate that angle information can be explicitly and efficiently included,leading to improved performance on multiple atomistic prediction tasks.We ALIGNN models for predicting 52 solid-state and molecular properties available in the JARVIS-DFT,Materials project,and QM9 databases.ALIGNN can outperform some previously reported GNN models on atomistic prediction tasks by up to 85%in accuracy with better or comparable model training speed. | Kamal Choudhary Brian DeCost | 2021 | npj Computational Materials2021，，1： | 6 |
| 15 | Bowel preparation with split-dose polyethylene glycol before colonoscopy: a meta-analysis of randomized controlled trials显示文摘 | Todd W. Kilgore Abdillahi A. Abdinoor Nicholas M. Szary Samuel W. Schowengerdt Jamie B. Yust Abhishek Choudhary Michelle L. Matteson Srinivas R. Puli John B. Marshall Matthew L. Bechtold | 2011 | Gastrointestinal Endoscopy2011，，6： | 6 |
| 16 | Structural insights into Cas13b-guided CRISPR RNA maturation and recognition显示文摘Dear Editor,CRISPR-Cas (clustered regularly interspaced short palindromic repeats and CRISPR-associated proteins)systems are RNA-guided adaptive immune systems in prokaryotes.^1,2 Class 2 CRISPR-Cas systems (including type Ⅱ,Ⅴ,and Ⅵ)involve large single effector proteins in complex with crRNA for interference. | Bo Zhang Weiwei Ye Yangmiao Ye Huan Zhou Abdullah F.U.H.Saeed Jing Chen Jinying Lin Vanja Perculija Qi Chen Chun-Jung Chen Ming-Xian Chang Muhammad lqbal Choudhary Songying Ouyang | 2018 | Cell Research2018，28，12： | 5 |
| 17 | 南五味子属植物三萜类化合物及其药理作用研究进展(英文)显示文摘五味子科南五味子属植物在民间治疗类风湿性关节炎和胃肠疾病具有悠久历史,研究表明其主要活性成分为木脂素和三萜类化合物。三萜类化合物是五味子科五味子属和南五味子属植物的主要差异性化学成分。本文对近三十年(1987-2017年)南五味子属植物中的214种三萜类化合物的结构分类及其药理活性的研究进展进行了系统综述,以期为进一步的研究提供理论参考。 | 刘永蓓 杨玉佩 袁汉文 李明姣 邱伊星 Muhammad Iqbal CHOUDHARY 王炜 | 2018 | Digital Chinese Medicine2018，1，3： | 5 |
| 18 | Author Correction:Atomistic Line Graph Neural Network for improved materials property predictions显示文摘The original version of this Article contained errors in values of ALIGNN data in Table 5.As a result,the following changes have been made to the original version of this Article:In Table 5,the data for“OrbNetens5”column were removed and values for“ALIGNN”column were updated.The correct version of Table 5 appears below. | Kamal Choudhary Brian DeCost | 2022 | npj Computational Materials2022，，1： | 4 |
| 19 | Separation and estimation of nanofiltration membrane transport parameters for cerium and neodymium显示文摘Lanthanides are widely used in various commercial applications, which results in public exposure to them, and it is a matter of concern. Many methods were used to remove lanthanides from wastewaters generated from their commercial use. In the present work, nanofiltration membrane process was used to remove the cerium and neodymium from their respective feed solutions. The feed and permeates were analyzed for solute concentration by inductively coupled plasma-atomic emission spectroscopy. Irreversible thermodynamics Spiegler-Kedem model, in combination with the film theory, was used to estimate the membrane transport parameters, viz., reflection coefficient of membrane and solute permeability, and mass transfer coefficient to study their dependence on feed solute concentration. | Zagabathuni Venkata Panchakshari MURTHY Anshul CHOUDHARY | 2012 | Rare Metals2012，31，5： | 4 |
| 20 | Computational search for magnetic and non-magnetic 2D topological materials using unified spin-orbit spillage screening显示文摘Two-dimensional topological materials(2D TMs)have a variety of properties that make them attractive for applications including spintronics and quantum computation.However,there are only a few such experimentally known materials.To help discover new 2D TMs,we develop a unified and computationally inexpensive approach to identify magnetic and non-magnetic 2D TMs,including gapped and semi-metallic topological classifications,in a high-throughput way using density functional theory-based spin–orbit spillage,Wannier-interpolation,and related techniques. | Kamal Choudhary Kevin F.Garrity Jie Jiang Ruth Pachter Francesca Tavazza | 2020 | npj Computational Materials2020，，1： | 4 |
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