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Unsupervised machine learning for discovery of promising half-Heusler thermoelectric materials

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npj Computational Materials 2022年第1期8卷 306-314页

作者： Xue Jia Yanshuai Deng Xin Bao Honghao Yao Shan Li Zhou Li Chen Chen Xinyu Wang Jun Mao Feng Cao Jiehe Sui Junwei Wu Cuiping Wang Qian Zhang Xingjun Liu School of Materials Science and Engineering and Institute of Materials Genome&Big DataHarbin Institute of Technology518055ShenzhenP.R.China School of Science Harbin Institute of Technology518055ShenzhenP.R.China State Key Laboratory of Advanced Welding and Joining Harbin Institute of Technology150001HarbinP.R.China Department of Materials Science and Engineering College of MaterialsXiamen University361005XiamenP.R.China

hermoelectric materials can be potentially applied to waste heat recovery and solid-state cooling because they allow a direct energy conversion between heat and electricity and vice versa.The accelerated materials design based on machine learning has enabled the systematic discovery of promising materials.Herein we proposed a successful strategy to discover and design a series of promising half-Heusler thermoelectric materials through the iterative combination of unsupervised machine learning with the labeled known half-Heusler thermoelectric materials.Subsequently,optimized zT values of~0.5 at 925 K for p-type Sc_(0.7)Y_(0.3)NiSb_(0.97)Sn_(0.03)and~0.3 at 778 K for n-type Sc_(0.65)Y_(0.3)Ti_(0.05)NiSb were experimentally achieved on the same parent ScNiSb.

关键词： learning discovery ler

Closed-loop superconducting materials discovery

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npj Computational Materials 2023年第1期9卷 471-478页

作者： Elizabeth A.Pogue Alexander New Kyle McElroy Nam Q.Le Michael J.Pekala Ian McCue Eddie Gienger Janna Domenico Elizabeth Hedrick Tyrel M.McQueen Brandon Wilfong Christine D.Piatko Christopher R.Ratto Andrew Lennon Christine Chung Timothy Montalbano Gregory Bassen Christopher D.Stiles Research and Exploratory Development Department Johns Hopkins University Applied Physics Laboratory11100 Johns Hopkins RoadLaurel 20723 MDUSA Department of Materials Science and Engineering Northwestern University2220 Campus DriveEvanston 60208 ILUSA Department of Materials Science and Engineering Johns Hopkins University3400 N.Charles StreetBaltimore 21218 MDUSA Department of Chemistry Johns Hopkins University3400 N.Charles StreetBaltimore 21218 MDUSA Institute for Quantum Matter William H.Miller III Department of Physics and AstronomyJohns Hopkins University3400 N.Charles StreetBaltimore 21218 MDUSA

discovery of novel materials is slow but necessary for societal progress.Here,we demonstrate a closed-loop machine learning(ML)approach to rapidly explore a large materials search space,accelerating the intentional discovery of superconducting compounds.By experimentally validating the results of the ML-generated superconductivity predictions and feeding those data back into the ML model to refine,we demonstrate that success rates for superconductor discovery can be more than doubled.Through four closed-loop cycles,we report discovery of a superconductor in the Zr-In-Ni system,re-discovery of five superconductors unknown in the training datasets,and identification of two additional phase diagrams of interest for new superconducting materials.Our work demonstrates the critical role experimental feedback provides in ML-driven discovery,and provides a blueprint for how to accelerate materials progress.

关键词： discovery materials loop

Milestones in the discovery of hepatitis C

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World Journal of Gastroenterology 2022年第37期28卷 5395-5402页

作者： Octavio Campollo Gerardo Amaya P Aiden McCormick Center of Studies on Alcohol and Addictions Antiguo Hospital Civil de GuadalajaraDepartment of Medical ClinicsUniversidad de GuadalajaraGuadalajara 44280JaliscoMexico Medical Clinics CUCSUniversidad de GuadalajaraGuadalajara 44280JaliscoMexico Department of Hepatology Saint Vincent’s University HospitalNational Liver Transplant UnitDublin D04Ireland

The discovery of hepatitis C has been a landmark in public health as it brought the opportunity to save millions of lives through the diagnosis,prevention and cure of the disease.The combined work of three researchers,Alter H,Houghton M and Rice C,which set the basis for the diagnosis,treatment and prevention of hepatitis C apart from laying the ground work for a new approach to study infections in general and developing new antiviral agents.This is a story of a transfusion-associated infection.A series of clinical studies demonstrated the existence of an infectious agent associated with hepatitis.That was followed by the identification of what was later known to be the hepatitis C virus(HCV)and the development of diagnostic tests.It all preceded the full molecular identification and demonstration of a causal effect.Finally it ended up with the development and discovery of a new class of therapeutic drugs,the direct acting antivirals,which are now used not only to cure the disease but most probably,to eliminate the problem.This work started with Dr Alter H who demonstrated that a new virus was responsible for the majority of post-transfusion hepatitis followed by Houghton M who cloned the virus and developed the blood test to identify those cases that carried the virus.Finally,the work of Rice C demonstrated that a cloned HCV produced after applying molecular biology techniques could cause long-standing infection and cause the same disease as the one observed in humans.

关键词： Hepatitis C Nobel prize discovery Diagnosis Treatment Elimination World Health Organization initiative

Celebrating the discovery of DNA demethylase

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Journal of Integrative Plant Biology 2022年第12期64卷 2215-2216页

作者： Zhizhong Gong Jian-Kang Zhu State Key Laboratory of Plant Physiology and Biochemistry College of Biological SciencesChina Agricultural UniversityBejing 100193China School of Life Sciences Institute of Life Science and Green DevelopmentHebei UniversityBaoding 071002China School of Life Sciences Institute of Advanced BiotechnologySouthern University of Science and TechnologyShenzhen 518055China

Maintaining correct DNA methylation patterns entails the addition of methyl groups by DNA methyltransferases and the active removal of methylation from DNA.Removing a methyl group from 5-methylcytosine requires breaking a strong C–C bond,suggesting that demethylation might occur by an alternative mechanism that does not involve severing this bond.Indeed,the discovery of the 5-methylcytosine DNA glycosylase(also known as DNA demethylase)REPRESSOR OF SILENCING 1(ROS1)by(Gong et al.,2002)revolutionized thinking in this field.

关键词： breaking discovery

The Knowledge on HCV:From the discovery to the Elimination

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Infectious Microbes & Diseases 2022年第1期4卷 1-6页

作者： Jun Guan Yanli Ren Jing Wang Haihong Zhu State Key Laboratory for Diagnosis and Treatment of Infectious Diseases National Clinical Research Center for Infectious DiseasesCollaborative Innovation Center for Diagnosis and Treatment of Infectious DiseasesThe First Affiliated HospitalZhejiang University School of MedicineHangzhouZhejiangChina

From being described as“non-A,non-B”hepatitis in 1975 and being identified in 1989,to the emergence of direct-acting antiviral drugs(DAAs),knowledge on hepatitis C virus(HCV)has achieved a qualitative leap in recent decades.Although more than 95%of HCV patients can be cured by DAAs,the high detection rate,high treatment cost,and relative high recurrence rate for some subtypes(eg,type 3b)make it still a public health problem worldwide.Due to the widespread availability of DAAs,vaccine research has received relatively little attention.The purpose of this review is to look back to the discovery of the HCV,its life cycle,innate and adaptive immune responses,and the evolution of treatment options for HCV.

关键词： HCV discovery life cycle immune response therapy vaccination

Chromatoprobe as a sample-sparing technique for residual solvent analysis of drug discovery candidates by gas chromatography

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药物分析学报：英文版 2017年第4期7卷 265-269页

作者： Christopher J.Poronsky Jingfang Qian Cutrone Bristol-Myers Squibb Research and DevelopmentWallingfordCT 06492USA

In drug discovery research, residual solvent measurement is an integral part of purity analysis for synthesis of a drug candidate before it is used for toxicity testing. This is usually carried out using gas chromatography(GC)with direct injection sample introduction. This method requires testing compounds to be soluble at high concentrations( > 50 mg/mL, usually in DMSO) to achieve acceptable sensitivity, a hurdle which is not always achievable for some samples such as cyclic peptides and oligonucleotides. To overcome the limitation associated with the direct injection approach, a new method using the Chromatoprobe thermal extraction device was developed for quantifying residual solvents of drug discovery compounds. This method not only consumes significantly less material(less than 1 mg), but also shows higher sensitivity than the direct injection approach.In addition, because no diluent is required with the Chromatoprobe thermal extraction, all residual solvents can be detected and measured without further method optimization. In our study, we compared data from GC residual solvent analysis using the Chromatoprobe solid sample introduction to those of the direct injection method for seven in-house samples. Our results showed a good agreement between the data from these two sample introduction methods. Thus, the Chromatoprobe sample introduction method provided a samplesparing alternative to the direct injection method for the measurement of residual solvents in drug discovery.This method can be particularly useful for residual solvent analysis in samples that are available only in limited amounts, poorly soluble, and/or unstable in the diluents used for the direct injection method.

关键词： Chromatoprobe Thermal extraction Gas chromatography Residual solvent Drug discovery

Drug metabolism in drug discovery and development

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Acta Pharmaceutica Sinica B 2018年第5期8卷 721-732页

作者： Zhoupeng Zhang Wei Tang Department of Pharmacokinetics Pharmacodynamics and Drug Metabolism Merck Sharp & Dohme Corp. Shanghai ChemPartners

Drug metabolism as a discipline plays an important role in drug discovery and development and the effects of drug metabolism on pharmacokinetics(PK), pharmacodynamics(PD), and safety should be carefully considered. This communication provides an overview of common strategies in the area of drug metabolism for improving PK/PD and safety profiles of drug candidates; these include, but are not limited to, collaboration with medicinal chemists on structure–activity relationships(SAR) to overcome high clearance, using deuterium replacement to further optimize a lead, prodrug approaches to circumvent formulation and delivery difficulties, and addressing issues such as species differences in metabolism,drug–drug interactions(DDI) and formation of reactive metabolites.

关键词： Bioactivation Drug discovery and development Drug metabolism Metabolite Pharmacokinetics Pharmacodynamics Safety Toxicity

A field-based service management and discovery method in multiple clouds context

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Frontiers of Computer Science 2019年第5期13卷 976-995页

作者： Shuai ZHANG Xinjun MAO Fu HOU Peini LIU College of Computer National University of Defense Technology Changsha 410073 China National Laboratory for Parallel and Distributed Processing National University of Defense Technology Changsha 410073 China

In diverse and self-governed multiple clouds context, the service management and discovery are greatly challenged by the dynamic and evolving features of services. How to manage the features of cloud services and support accurate and efficient service discovery has becomean open problem in the area of cloud computing. This paper proposes a field model of multiple cloud services and corresponding service discovery method to address the issue. Different from existing researches, our approach is inspired by Bohr atom model. We use the abstraction of energy level and jumping mechanism to describe services status and variations, and thereby to support the service demarcation and discovery. The contributions of this paper are threefold. First, we propose the abstraction of service energy level to represent the status of services, and service jumping mechanism to investigate the dynamic and evolving features as the variations and re-demarcation of cloud services according to their energy levels. Second, we present user acceptable service region to describe the services satisfying users' requests and corresponding service discovery method, which can significantly decrease services search scope and improve the speed and precision of service discovery. Third, a series of algorithms are designed to implement the generation of field model, user acceptable service regions, service jumping mechanism, and user-oriented service discovery. We have conducted an extensive experiments on QWS dataset to validate and evaluate our proposed models and algorithms. The results show that field model can well support the representation of dynamic and evolving aspects of services in multiple clouds context and the algorithms can improve the accuracy and efficiency of service discovery.

关键词： service field service energy level service jumping service management service discovery multiple clouds

A User Requirement Oriented Web Service discovery Approach Based on Logic and Threshold Petri Net

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IEEE/CAA Journal of Automatica Sinica 2019年第6期6卷 1528-1542页

作者： Jing Sha Yuyue Du Liang Qi Shandong University of Science and Technology Qingdao 266590China

In recent years, the number of Web services has increased significantly. Web service discovery has drawn much attention with the development of Web service applications and big data analysis. Under this circumstance, traditional Web service discovery strategies cannot adequately meet high user requirements due to the efficiency and precision of service discovery is low. In order to improve the accuracy and efficiency of service discovery, a user requirement oriented Web service discovery approach based on Petri nets is proposed in this study. A data preprocessing strategy of Web service is first designed. Then, a service clustering method is proposed based on Petri nets, which can conduct service cluster head generation, service cluster composition, and service discovery. The proposed method utilizes a superior data preprocessing method. Using simulation experiments,the efficiency and precision of Web service discovery are illustrated. Finally, the application value of the approach on real Web service is discussed.

关键词： Petri net(PN) service cluster head service clustering service discovery Web service