Matthias Rupp - Publications, H-index & Citations

Matthias Rupp

University of Basel

31H指数

107论文数

1.1W被引数

收录论文 21

发表时间

Machine Learning, Density Functional Theory, and Experiments to Understand the Photocatalytic Reduction of CO2 on CuPt/TiO2

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2024-08-15

PREAI

Sumaria, Vaidish; Rawal, Takat B.; Li, Young Feng; Sommer, David; Vikoren, Jake; Bondi, Robert J.; Rupp, Matthias; Prasad, Amrit; Prasad, Deeptanshu

Guest editorial: Special Topic on software for atomistic machine learning

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-08-09

OAAI

Rupp, Matthias; Kucukbenli, Emine; Csanyi, Gabor

Ultra-fast interpretable machine-learning potentials 超快速可解释的机器学习潜力

NPJ COMPUTATIONAL MATERIALS

IF11.9

2023-09-02

OAAI

Xie, Stephen R.; Rupp, Matthias; Hennig, Richard G.

Unified representation of molecules and crystals for machine learning 用于机器学习的分子和晶体的统一表示

MACHINE LEARNING-SCIENCE AND TECHNOLOGY

IF4.6

2022-11-21

115

OAAI

Huo, Haoyan; Rupp, Matthias

Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning

NPJ COMPUTATIONAL MATERIALS

IF11.9

2022-03-16

OAAI

Langer, Marcel F.; Goessmann, Alex; Rupp, Matthias

Identifying domains of applicability of machine learning models for materials science

NATURE COMMUNICATIONS

IF15.7

2020-09-04

OAAI

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

Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-07-09

OAAI

del Rosario, Zachary; Rupp, Matthias; Kim, Yoolhee; Antono, Erin; Ling, Julia

Chemical diversity in molecular orbital energy predictions with kernel ridge regression

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2019-05-31

OAAI

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

Machine-learned multi-system surrogate models for materials prediction

NPJ COMPUTATIONAL MATERIALS

IF11.9

2019-04-18

125

OAAI

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

Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2018-06-27

OAAI

Rupp, Matthias; von Lilienfeld, O. Anatole; Burke, Kieron

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach 大数据符合量子化学近似: Δ 机器学习方法

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2015-04-23

711

OAAI

Ramakrishnan, Raghunathan; Dral, Pavlo O.; Rupp, Matthias; von Lilienfeld, O. Anatole

Orbital-free bond breaking via machine learning

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2013-12-10

111

OAAI

Snyder, John C.; Rupp, Matthias; Hansen, Katja; Blooston, Leo; Mueller, Klaus-Robert; Burke, Kieron

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2013-07-30

551

PREAI

Hansen, Katja; Montavon, Gregoire; Biegler, Franziska; Fazli, Siamac; Rupp, Matthias; Scheffler, Matthias; von Lilienfeld, O. Anatole; Tkatchenko, Alexandre; Mueller, Klaus-Robert

Multi-task learning for pKa prediction 用于pKa预测的多任务学习

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2012-06-20

PREAI

Skolidis, Grigorios; Hansen, Katja; Sanguinetti, Guido; Rupp, Matthias

Optimizing transition states via kernel-based machine learning

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2012-05-01

101

PREAI

Pozun, Zachary D.; Hansen, Katja; Sheppard, Daniel; Rupp, Matthias; Mueller, Klaus-Robert; Henkelman, Graeme

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information 在线化学建模环境 (OCHEM): 用于数据存储，模型开发和化学信息发布的web平台

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2011-06-10

509

OAAI

Sushko, Iurii; Novotarskyi, Sergii; Koerner, Robert; Pandey, Anil Kumar; Rupp, Matthias; Teetz, Wolfram; Brandmaier, Stefan; Abdelaziz, Ahmed; Prokopenko, Volodymyr V.; Tanchuk, Vsevolod Y.; Todeschini, Roberto; Varnek, Alexandre; Marcou, Gilles; Ertl, Peter; Potemkin, Vladimir; Grishina, Maria; Gasteiger, Johann; Schwab, Christof; Baskin, Igor I.; Palyulin, Vladimir A.; Radchenko, Eugene V.; Welsh, William J.; Kholodovych, Vladyslav; Chekmarev, Dmitriy; Cherkasov, Artem; Aires-de-Sousa, Joao; Zhang, Qing-You; Bender, Andreas; Nigsch, Florian; Patiny, Luc; Williams, Antony; Tkachenko, Valery; Tetko, Igor V.

Pharmacophore Alignment Search Tool: Influence of Canonical Atom Labeling on Similarity Searching

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2010-09-08

PREAI

Haehnke, Volker; Rupp, Matthias; Krier, Mireille; Rippmann, Friedrich; Schneider, Gisbert

From Machine Learning to Natural Product Derivatives that Selectively Activate Transcription Factor PPARγ 从机器学习到选择性激活转录因子ppar γ 的天然产物衍生物

CHEMMEDCHEM

IF3.4

2010-01-26

PREAI

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

Distance Phenomena in High-Dimensional Chemical Descriptor Spaces: Consequences for Similarity-Based Approaches

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2009-08-24

OAAI

Rupp, Matthias; Schneider, Petra; Schneider, Gisbert

Kernel approach to molecular similarity based con iterative graph similarity

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2007-11-07

PREAI

Rupp, Matthias; Proschak, Ewgenij; Schneider, Gisbert.

研究方向