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1

Machine learning for quantum mechanics in a nutshell

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 6.42 MB

english, 2015

2

Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

Rupp, Matthias, Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

3

Requirements Engineering und Management

Chris Rupp,Matthias Simon,Florian Hocker

Journal:

HMD Praxis der Wirtschaftsinformatik

Year:

2009

Language:

german

File:

PDF, 361 KB

german, 2009

4

Understanding kernel ridge regression: Common behaviors from simple functions to density functionals

Vu, Kevin, Snyder, John C., Li, Li, Rupp, Matthias, Chen, Brandon F., Khelif, Tarek, Müller, Klaus-Robert, Burke, Kieron

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 1.33 MB

english, 2015

5

Alcohol ethoxylation kinetics: Proton transfer influence on product distribution in microchannels

Rupp, Matthias, Ruback, Wulf, Klemm, Elias

Journal:

Chemical Engineering and Processing: Process Intensification

Year:

2013

Language:

english

File:

PDF, 809 KB

english, 2013

6

Alveolar epithelial cells type II are major target cells for C. pneumoniae in chronic but not in acute respiratory infection

Jan Rupp, Daniel Droemann, Torsten Goldmann, Peter Zabel, Werner Solbach, Ekkehard Vollmer, Detlev Branscheid, Klaus Dalhoff, Matthias Maass

Journal:

FEMS Immunology & Medical Microbiology

Year:

2004

Language:

english

File:

PDF, 749 KB

english, 2004

7

Truxillic acid derivatives act as peroxisome proliferator-activated receptor γ activators

Ramona Steri, Matthias Rupp, Ewgenij Proschak, Timon Schroeter, Heiko Zettl, Katja Hansen, Oliver Schwarz, Lutz Müller-Kuhrt, Klaus-Robert Müller, Gisbert Schneider, Manfred Schubert-Zsilavecz

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 359 KB

english, 2010

8

Contactless current detection with GMR sensors based on an artificial antiferromagnet (AAF) subsystem

Michael Vieth, Wolfgang Clemens, Hugo van den Berg, Günter Rupp, Joachim Wecker, Matthias Kroeker

Journal:

Sensors and Actuators A: Physical

Year:

2000

Language:

english

File:

PDF, 280 KB

english, 2000

9

Reliability aspects of SiC Schottky diodes

Matthias Holz, Jochen Hilsenbeck, Roland Rupp

Journal:

physica status solidi (a)

Year:

2009

Language:

english

File:

PDF, 1.34 MB

english, 2009

10

Candida glabrata tryptophan-based pigment production via the Ehrlich pathway

Sascha Brunke, Katja Seider, Ricardo Sergio Almeida, Antje Heyken, Christian Benjamin Fleck, Matthias Brock, Dagmar Barz, Steffen Rupp, Bernhard Hube

Journal:

Molecular Microbiology

Year:

2010

Language:

english

File:

PDF, 1.18 MB

english, 2010

11

HeiDATAProVIT—Heidelberg data archiving, tag assembling, processing and visualization tool

Matthias Schablowski, Joachim Schweidler, Rüdiger Rupp

Journal:

Computer Methods and Programs in Biomedicine

Year:

2004

Language:

english

File:

PDF, 874 KB

english, 2004

12

Automated feature assessment in instrumented gait analysis

Sebastian Wolf, Tobias Loose, Matthias Schablowski, Leonhard Döderlein, Rüdiger Rupp, Hans Jürgen Gerner, Georg Bretthauer, Ralf Mikut

Journal:

Year:

2006

Language:

english

File:

PDF, 219 KB

english, 2006

13

[IEEE IC's (ISPSD) - Orlando, FL, USA (2008.05.18-2008.05.22)] 2008 20th International Symposium on Power Semiconductor Devices and IC's - Surge Current Ruggedness of Silicon Carbide Schottky- and Merged-PiN-Schottky Diodes

Heinze, Birk, Lutz, Josef, Neumeister, Matthias, Rupp, Roland, Holz, Matthias

Year:

2008

Language:

english

File:

PDF, 726 KB

english, 2008

14

Object recognition deficit in early- and adult-onset schizophrenia regardless of age at disease onset

Azadmehr, Hedieh, Rupp, André, Andermann, Martin, Pavicic, Dinka, Herwig, Kerstin, Weisbrod, Matthias, Resch, Franz, Oelkers-Ax, Rieke

Journal:

Psychiatry Research: Neuroimaging

Year:

2013

Language:

english

File:

PDF, 1.14 MB

english, 2013

15

Finding Density Functionals with Machine Learning

Snyder, John C., Rupp, Matthias, Hansen, Katja, Müller, Klaus-Robert, Burke, Kieron

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 311 KB

english, 2012

16

Functional Rehabilitation of the Paralyzed Upper Extremity After Spinal Cord Injury by Noninvasive Hybrid Neuroprostheses

Rupp, Rudiger, Rohm, Martin, Schneiders, Matthias, Kreilinger, Alex, Muller-Putz, Gernot R.

Journal:

Proceedings of the IEEE

Year:

2015

Language:

english

File:

PDF, 963 KB

english, 2015

17

Suv4-20h Histone Methyltransferases Promote Neuroectodermal Differentiation by Silencing the Pluripotency-Associated Oct-25 Gene

Nicetto, Dario, Hahn, Matthias, Jung, Julia, Schneider, Tobias D., Straub, Tobias, David, Robert, Schotta, Gunnar, Rupp, Ralph A. W., Ferguson-Smith, Anne C.

Journal:

Year:

2013

Language:

english

File:

PDF, 9.90 MB

english, 2013

18

Association of serum zinc levels with liver function and survival in patients awaiting liver transplantation

Friedrich, Kilian, Baumann, Carina, Brune, Maik, Wannhoff, Andreas, Rupp, Christian, Scholl, Sabine G., Antoni, Christoph, Dollinger, Matthias, Neumann-Haefelin, Christoph, Weiss, Karl Heinz, Stremmel

Journal:

Langenbeck's Archives of Surgery

Year:

2015

Language:

english

File:

PDF, 432 KB

english, 2015

19

Transcranial magnetic stimulation for individual identification of the best electrode position for a motor imagery-based brain-computer interface

Hänselmann, Siegfried, Schneiders, Matthias, Weidner, Norbert, Rupp, Rüdiger

Journal:

Journal of NeuroEngineering and Rehabilitation

Year:

2015

Language:

english

File:

PDF, 1.40 MB

english, 2015

20

Predicting the pKa of Small Molecules

Rupp, Matthias, Korner, Robert, V. Tetko, Igor

Journal:

Combinatorial Chemistry & High Throughput Screening

Year:

2011

Language:

english

File:

PDF, 3.19 MB

english, 2011

21

Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

von Lilienfeld, O. Anatole, Ramakrishnan, Raghunathan, Rupp, Matthias, Knoll, Aaron

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 586 KB

english, 2015

22

Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives

Snyder, John C., Rupp, Matthias, Müller, Klaus-Robert, Burke, Kieron

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 1.05 MB

english, 2015

23

Geospatial Analysis of the Building Heat Demand and Distribution Losses in a District Heating Network

Törnros, Tobias, Resch, Bernd, Rupp, Matthias, Gündra, Hartmut

Journal:

ISPRS International Journal of Geo-Information

Year:

2016

Language:

english

File:

PDF, 1.72 MB

english, 2016

24

Machine-learned multi-system surrogate models for materials prediction

Nyshadham, Chandramouli, Rupp, Matthias, Bekker, Brayden, Shapeev, Alexander V., Mueller, Tim, Rosenbrock, Conrad W., Csányi, Gábor, Wingate, David W., Hart, Gus L. W.

Journal:

npj Computational Materials

Year:

2019

Language:

english

File:

PDF, 755 KB

english, 2019

25

Chemical diversity in molecular orbital energy predictions with kernel ridge regression

Stuke, Annika, Todorović, Milica, Rupp, Matthias, Kunkel, Christian, Ghosh, Kunal, Himanen, Lauri, Rinke, Patrick

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.91 MB

english, 2019

26

Assessment of pesticide inputs into surface waters by agricultural and urban sources - A case study in the Querne/Weida catchment, central Germany

Tauchnitz, Nadine, Kurzius, Florian, Rupp, Holger, Schmidt, Gerd, Hauser, Barbara, SchrÃ¶dter, Matthias, Meissner, Ralph

Journal:

Environmental Pollution

Year:

2020

File:

PDF, 1.04 MB

2020

27

Identifying domains of applicability of machine learning models for materials science

Sutton, Christopher, Boley, Mario, Ghiringhelli, Luca M., Rupp, Matthias, Vreeken, Jilles, Scheffler, Matthias

Journal:

Nature Communications

Year:

2020

File:

PDF, 5.34 MB

2020

28

Chondroitin sulfate A released from platelets blocks RANTES presentation on cell surfaces and RANTES-dependent firm adhesion of leukocytes

Matthias Mack, Jochen Pfirstinger, Christian Weber, Kim S.C. Weber, Peter J. Nelson, Tamara Rupp, Konstantin Maletz, Hilke Brühl, Detlef Schlöndorff

Journal:

European Journal of Immunology

Year:

2002

Language:

english

File:

PDF, 147 KB

english, 2002

29

From Machine Learning to Natural Product Derivatives that Selectively Activate Transcription Factor PPARγ

Matthias Rupp, Timon Schroeter, Ramona Steri, Heiko Zettl, Ewgenij Proschak, Katja Hansen, Oliver Rau, Oliver Schwarz, Lutz Müller-Kuhrt, Manfred Schubert-Zsilavecz, Klaus-Robert Müller, Gisbert Schne

Journal:

Year:

2010

Language:

english

File:

PDF, 212 KB

english, 2010

30

Shapelets: Possibilities and limitations of shape-based virtual screening

Ewgenij Proschak, Matthias Rupp, Swetlana Derksen, Gisbert Schneider

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 177 KB

english, 2008

31

Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches

Matthias Rupp, Petra Schneider, Gisbert Schneider

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 227 KB

english, 2009

32

Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching

Volker Hähnke, Matthias Rupp, Mireille Krier, Friedrich Rippmann, Gisbert Schneider

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 599 KB

english, 2010

33

Target Profile Prediction: Cross-Activation of Peroxisome Proliferator-Activated Receptor (PPAR) and Farnesoid X Receptor (FXR)

Ramona Steri, Petra Schneider, Alexander Klenner, Matthias Rupp , Jan M. Kriegl, Manfred Schubert-Zsilavecz, Gisbert Schneider

Journal:

Molecular Informatics

Year:

2010

Language:

english

File:

PDF, 281 KB

english, 2010

34

Graph Kernels for Molecular Similarity

Matthias Rupp, Gisbert Schneider

Journal:

Molecular Informatics

Year:

2010

Language:

english

File:

PDF, 574 KB

english, 2010

35

Estimation of Acid Dissociation Constants Using Graph Kernels

Matthias Rupp, Robert Körner, Igor V. Tetko

Journal:

Molecular Informatics

Year:

2010

Language:

english

File:

PDF, 409 KB

english, 2010

36

Visual Interpretation of Kernel-Based Prediction Models

Katja Hansen, David Baehrens, Timon Schroeter, Matthias Rupp , Klaus-Robert Müller

Journal:

Molecular Informatics

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

37

Erratum to: “Transmission of Chlamydia pneumoniae infection from blood monocytes to vascular cells in a novel transendothelial migration model” [FEMS Microbiol. Lett. 242 (2005) 203–208]

Jan Rupp, Marcus Koch, Ger van Zandbergen, Werner Solbach, Ernst Brandt, Matthias Maass

Journal:

FEMS Microbiology Letters

Year:

2005

Language:

english

File:

PDF, 43 KB

english, 2005

38

Next-generation sequencing of the CHO cell transcriptome

Jennifer Becker, Christina Timmermann, Tobias Jakobi, Oliver Rupp, Rafael Szczepanowski, Matthias Hackl, Alexander Goesmann, Andreas Tauch, Nicole Borth, Johannes Grillari, Alfred Pühler, Thomas Noll,

Journal:

BMC Proceedings

Year:

2011

Language:

english

File:

PDF, 134 KB

english, 2011

39

Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist

Matthias Rupp, T Schroeter, R Steri, Ewgenij Proschak, K Hansen, H Zettl, O Rau, M Schubert-Zsilavecz, K-R Müller, Gisbert Schneider

Journal:

Journal of Cheminformatics

Year:

2010

Language:

english

File:

PDF, 87 KB

english, 2010

40

OCHEM - on-line CHEmical database & modeling environment

Sergii Novotarskyi, Iurii Sushko, R Körner, Pandey Anil Kumar, Matthias Rupp, VV Prokopenko, Igor Tetko

Journal:

Journal of Cheminformatics

Year:

2010

Language:

english

File:

PDF, 143 KB

english, 2010

41

Graph kernels for chemoinformatics – a critical discussion

Journal:

Journal of Cheminformatics

Year:

2011

Language:

english

File:

PDF, 100 KB

english, 2011

42

Physical Exercise in Patients with Heart Failure Due to Myocarditis and Dilated Cardiomyopathy

Peter Alter, Wolfram Grimm, Matthias Herzum, Michael Ritter, Heinz Rupp, Bernhard Maisch

Journal:

Year:

2004

File:

PDF, 531 KB

2004

43

Treatment of Inflammatory Dilated Cardiomyopathy and (Peri)Myocarditis with Immunosuppression and i.v. Immunoglobulins

Bernhard Maisch, Günther Hufnagel, Susanne Kölsch, Rainer Funck, Annette Richter, Heinz Rupp, Matthias Herzum, Sabine Pankuweit

Journal:

Year:

2004

Language:

english

File:

PDF, 760 KB

english, 2004

44

Transpalpebral measurement of intraocular pressure using the TGDc-01 tonometer versus standard Goldmann applanation tonometry

Annette Lösch, Alexander Scheuerle, Volker Rupp, Gerd Auffarth, Matthias Becker

Journal:

Graefe's Archive for Clinical and Experimental Ophthalmology

Year:

2005

Language:

english

File:

PDF, 168 KB

english, 2005

45

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Matthias Rupp, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Y. Tanchuk, Roberto Todeschini,

Journal:

Journal of Computer-Aided Molecular Design

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

46

Mechanism of the chemo–bio catalyzed cascade synthesis ofR-1-phenylethyl acetate over Pd/Al2O3, lipase, and Ru-catalysts

Alexey Kirilin, Päivi Mäki-Arvela, Matthias Rupp, Esa Toukoniitty, Narendra Kumar, Krizstian Kordas, Leonid M. Kustov, Tapio Salmi, Dmitry Yu. Murzin

Journal:

Research on Chemical Intermediates

Year:

2010

Language:

english

File:

PDF, 601 KB

english, 2010

47

Transmission of Chlamydia pneumoniae infection from blood monocytes to vascular cells in a novel transendothelial migration model

Jan Rupp, Marcus Koch, Ger vanZandbergen, Werner Solbach, Ernst Brandt, Matthias Maass

Journal:

FEMS Microbiology Letters

Year:

2005

Language:

english

File:

PDF, 389 KB

english, 2005

48

Chlamydia pneumoniae directly interferes with HIF-1α stabilization in human host cells

Jan Rupp, Jens Gieffers, Matthias Klinger, Ger Van Zandbergen, Robert Wrase, Matthias Maass, Werner Solbach, Joerg Deiwick, Thomas Hellwig-Burgel

Journal:

Cellular Microbiology

Year:

2007

Language:

english

File:

PDF, 720 KB

english, 2007

49

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, von Lilienfeld, O.

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 734 KB

english, 2012

50

Multi-task learning for pKaprediction

Grigorios Skolidis, Katja Hansen, Guido Sanguinetti, Matthias Rupp

Journal:

Journal of Computer-Aided Molecular Design

Year:

2012

Language:

english

File:

PDF, 1.58 MB

english, 2012

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