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Ultra-fast interpretable machine-learning potentials

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npj Computational Materials 2023年第1期9卷 649-657页

作者： Stephen R.Xie matthias Rupp Richard G.Hennig Department of Materials Science and Engineering University of FloridaGainesvilleFLUSA Quantum Theory Project University of FloridaGainesvilleFLUSA Department of Computer and Information Science University of KonstanzKonstanzGermany Materials Research and Technology Department Luxembourg Institute of Science and Technology(LIST)Esch-sur-AlzetteLuxembourg

All-atom dynamics simulations are an indispensable quantitative tool in physics,chemistry,and materials science,but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and predictive *** address this challenge,we combine effective two-and three-body potentials in a cubic B-spline basis with regularized linear regression to obtain machine-learning potentials that are physically interpretable,sufficiently accurate for applications,as fast as the fastest traditional empirical potentials,and two to four orders of magnitude faster than state-of-the-art machine-learning *** data from empirical potentials,we demonstrate the exact retrieval of the *** data from density functional theory,the predicted energies,forces,and derived properties,including phonon spectra,elastic constants,and melting points,closely match those of the reference *** introduced potentials might contribute towards accurate all-atom dynamics simulations of large atomistic systems over long-time scales.

关键词： method spline faster

First steps in reconstructing Early Jurassic sea water temperatures in the Andean Basin of northern Chile based on stable isotope analyses of oyster and brachiopod shells

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Journal of Palaeogeography 2020年第1期9卷 71-87页

作者： matthias Alberti Franz T.Fürsich Nils Andersen Institut für Geowissenschaften Christian-Albrechts-Universitat zu KielLudewig-Meyn-Straβe 1024118 KielGermany GeoZentrum Nordbayern Fachgruppe PalaoUmweltFriedrich-Alexander-Universitat Erlangen-NürnbergLoewenichstraβe 2891054 ErlangenGermany Leibniz Laboratory for Radiometric Dating and Stable Isotope Research Christian-Albrechts-Universitat zu KielMax-Eyth-Straβe 1124118 KielGermany

The stable isotope(δ13 C,δ18 O)composition of a collection of Lower Jurassic brachiopods and oysters from the Andean Basin of northern Chile was *** results allow the first reconstruction of absolute water temperatures for several ammonite zones in the Lower Jurassic of South *** temperature record starts with comparatively high values in the Late Sinemurian(average:27.0℃;Raricostatum Zone).Just before the Sinemurian–Pliensbachian transition,temperatures dropped to an average of 24.3℃.The lowest temperature value in the dataset was recorded for a brachiopod shell of the latest Pliensbachian Spinatum Zone(19.6℃).No data are available for the Early Toarcian,but results for the late Toarcian show again comparatively warm conditions(average:24.4℃;Thouarsense–Levesquei zones).Even though more material and analyses are necessary to corroborate the recorded temperatures,the present dataset seems to indicate the global nature of the Late Pliensbachian Cooling *** contrast,the global warming during the Toarcian Oceanic Anoxic Event has not been recorded due to a lack of Early Toarcian ***δ13 C record of brachiopods and oysters documents a gradual increase in values representing background *** shells were used for high-resolution stable isotope analyses and show seasonal temperature fluctuations over a period of around 3 years in the life time of the *** explained only by temperatures,theδ18 O values point to a minimum estimate for the seasonality in the late Toarcian of slightly more than 3℃.

关键词： Early Jurassic Chile Stable isotopes Palaeoclimate Water temperatures Seasonality

Rule based vs Optimization based Workload Control with and without Exogenous Lead Times:An Assessment by Simulation

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Journal of Systems Science and Systems Engineering 2023年第5期32卷 553-570页

作者： Mingze Yuan Ting Qu matthias Thürer Lin Ma Lei Liu School of Management Jinan UniversityGuangzhou510632China GBA and B&R International Joint Research Center for Smart Logistics Jinan UniversityZhuhai519070China School of Intelligent Systems Science and Engineering Jinan UniversityZhuhai519070China Institute of Physical Internet Jinan UniversityZhuhai519070China Factory Planning and Intralogistics Chemnitz University of TechnologyChemnitz09125Germany Department of Industrial and Systems Engineering The Hong Kong Polytechnic UniversityHong Kong999077China

Order release is a key production planning and control function,specifically in high variety contexts.A large literature on release methods that balance the workload consequently *** Workload Control methods can be rule based,using a simple greedy heuristic,optimization based or optimization based with lead times that are *** all three types of methods have the same objective,their performance has never been *** simulation,this study shows that a better on time delivery performance of jobs can be achieved by the two optimization based release *** importantly,optimization based methods that assume lead times to be exogenous significantly outperform alternative methods in terms of tardiness *** based and optimization based Workload Control without exogenous lead times overemphasize average lateness reduction,which leads to sequence deviations that offset performance improvements through *** contrast,Workload Control methods that assume lead times to be exogenous limit sequence deviations,which leads to a significant reduction in dispersion of *** has important implication for the future design of order release methods,and managerial practice.

关键词： Workload control order release production planning production control make-to-order production

Fluidization behavior of graphitized glassy particles in a fluidized carbon bed cooling process for investment casting

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Particuology 2022年第6期20卷 32-38页

作者： Paul Git matthias Hofmeister Robert F.Singer Carolin Körner Chair of Materials Science and Engineering for Metals(WTM) Friedrich-Alexander UniversitätErlangen-Nürnberg(FAU)Martensstr.591058 ErlangenGermany

Fluidized Carbon Bed Cooling(FCBC)is an innovative investment casting process for directional solidification of superalloy *** takes advantage of a fluidized bed with a base of small glassy carbon beads for cooling and other low-density particles that form an insulating layer by floating to the bed *** so-called“Dynamic Baffle”protects the fluidized bed from the direct heat input from the high-temperature heating zone and provides the basis for an improved bed *** prerequisites for a stable casting process are stable fluidization conditions where neither collapse of the bed nor particle blow out at excessive bubble formation *** work aimed to investigate the fluidization behavior of spherical carbon bed material in argon and air at temperatures between 20 to 350℃.Systematic studies at reduced pressures using the FCBC prototype device were performed to understand the stable fluidization conditions at all stages of the investment casting *** particle shape factor and size distribution characterization and the measurement of the powder’s minimum fluidization velocity and bed voidage show that this material can be fully utilized as a cooling and buoyancy medium during the FCBC process.

关键词： Gas-solid fluidization Glassy carbon Reduced pressure Increased temperature Fluidized carbon bed

Microbial transglutaminase should be considered as an environmental inducer of celiac disease

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World Journal of Clinical Cases 2019年第22期7卷 3912-3914页

作者： Aaron Lerner Torsten matthias AESKU.KIPP Institute

Due to the recent interest in food additives that can act as triggering factors in autoimmune diseases including celiac disease(CD),the present letter to the editor expands on the microbial transglutaminase(mTG).It is heavily consumed by a plethora of food processing industries as“glue of proteins”thus improving product’s stability,texture and shelf ***,more and more information is accumulated lately,questioning its *** cross-linked gliadin complexes are immunogenic in *** enzyme increases gliadin uptake,is transported in a trans-epithelial way and deposited below the enterocyte’s line,has antiphagocytic activity,enhances intestinal permeability and creates luminal resistant isopeptide *** doubt that mTG is beneficial to food industries but a caveat to public health is highly recommended.

关键词： Microbial transglutaminase Transglutaminase 2 Celiac disease Processedfood Food additive Food industry Immunogenicity Pathogenicity Food safety Publichealth

Boosting T cell immunity against cytomegalovirus:a potential strategy combating human aging and age-related diseases

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Signal Transduction and Targeted Therapy 2023年第10期8卷 4417-4418页

作者： matthias Wirth Walburgis Brenner Oliver H.Kramer Department of Hematology Oncology and Cancer ImmunologyCampus Benjamin FranklinCharite-Universitatsmedizin Berlincorporate member of Freie Universitat Berlin and Humboldt-Universitat zu BerlinBerlinGermany University Medical Center Gottingen Department of GeneralVisceral and Pediatric SurgeryGottingenGermany German Cancer Consortium(DKTK) German Cancer Research Center(DKFZ)HeidelbergGermany Clinic for Obstetrics and Women's Health University Medical CenterJohannes Gutenberg University MainzLangenbeckstr.155131 MainzGermany Department of Toxicology University Medical CenterMainzGermany

In a recent publication in Cell,Hasegawa and colleagues reveal that cytotoxic CD4-positive cytotoxic T lymphocytes(CD4+CTLs)eliminate senescent fibroblasts with a surface expression of the immunologically important human leukocyte antigen class Il(HLA-)and the human cytomegalovirus glycoprotein B(HCMV-gB).1 This implies that a virome-immune cell interaction controls the fate of human skin cells that are linked to the aging process and associated diseases.

关键词： immunity cytomegalovirus cytotoxic

Feature-Adaptive Rendering of Loop Subdivision Surfaces on Modern GPUs

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Journal of Computer Science & Technology 2014年第6期29卷 1014-1025页

作者：黄韵岑冯结青 matthias Nie?ner 崔元敏杨宝光 CCF State Key Laboratory of CAD&CG Zhejiang University ACM Computer Graphics Laboratory Stanford UniversityStanfordCA 94305U.S.A. Qualcomm Technologies Incorporation San DiegoCA 92121U.S.A.

We present a novel approach for real-time rendering Loop subdivision surfaces on modern graphics hardware. Our algorithm evaluates both positions and normals accurately, thus providing the true Loop subdivision surface. The core idea is to recursively refine irregular patches using a GPU compute kernel. All generated regular patches are then directly evaluated and rendered using tile hardware tessellation unit. Our approach handles triangular control meshes of arbitrary topologies and incorporates common subdivision surface features such as semi-sharp creases and hierarchical edits. While surface rendering is accurate up to machine precision, we also enforce a consistent bitwise evaluation of positions and normals at patch boundaries. This is particularly useful in the context of displacement mapping which strictly requires inatching surface normals. Furthermore, we incorporate efficient level-of-detail rendering where subdivision depth and tessellation density can be adjusted on-the-fly. Overall, our algorithm provides high-quality results at real-time frame rates, thus being ideally suited to interactive rendering applications such as video games or authoring tools.

关键词： real-time rendering Loop subdivision surface hardware tessellation

The two faces of vaccine-induced immune response:protection or increased risk of HIV infection?!

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Virologica Sinica 2014年第1期29卷 7-9页

作者： Vladimir Temchura matthias Tenbusch Department of Molecular and Medical Virology Ruhr-University Bochum

Since the first HIV vaccine trial in1986 a variety of vaccination strategies have been developed and tested for immunogenicity in clinical phase I safety ***,only six vaccines have been approved for phaseⅡb/Ⅲefficac... 详细信息

关键词：疫苗接种 HIV 感染率免疫反应保护危险性诱导疫苗试验

Anti-CYP4Z1 autoantibodies detected in breast cancer patients

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Cellular & Molecular Immunology 2017年第6期14卷 572-574页

作者： Venkatrao Nunna Nasir Jalal matthias Bureik School of Pharmaceutical Science and Technol-ogy Health Science Platform Tianjin UniversityTianjin 300072 China

Autoantibodies （aAbs） are generated by the immune system in response to a number of stimuli, one of which is believed to be aberrant protein targeting to the plasma surface. In this study, the presence of human cytochrome P450 enzyme CYP4Z1 on the outer surface of the plasma membrane of MCF-7 breast cancer cells is demonstrated by immunofluorescence. Moreover, anti- CYP4Z1 aAbs could clearly be detected in breast cancer patient sera by both immunoprecipitation and western blot analysis, while weak or no signals were obtained when testing controls.

关键词： autoantibodies breast patients