Laurent A. Baumes

ExxonMobil (United States)

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D. Farrusseng

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

Avelino Corma

Instituto de Tecnología Química

C. Mirodatos

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

Pierre Collet

École Polytechnique

Pedro Serna

Instituto de Tecnología Química

Frédéric Krüger

Laboratoire des Sciences de l'Ingénieur, de l'Informatique et de l'Imagerie

Hermenegildo Garcı́a

Universitat Politècnica de València

Manuel Moliner

Instituto de Tecnología Química

Catharina Klanner

Max-Planck-Institut für Kohlenforschung

Pedro Montes‐Navajas

Universitat Politècnica de València

Cooperative Institutions

Centre National de la Recherche Scientifique

Universitat Politècnica de València

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

Instituto de Tecnología Química

Université Claude Bernard Lyon 1

Max-Planck-Institut für Kohlenforschung

Consejo Superior de Investigaciones Científicas

Max Planck Society

Université de Strasbourg

Arizona State University

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Dual-response colorimetric sensor array for the identification of amines in water based on supramolecular host–guest complexation

Tetrahedron Letters (2009)

Pedro Montes‐Navajas Laurent A. Baumes Avelino Corma Hermenegildo Garcı́a

Cucurbituril

Primary (astronomy)

Identification

10.1016/j.tetlet.2009.02.189

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Citations (51)

Design of Discovery Libraries for Solids Based on QSAR Models

QSAR & Combinatorial Science (2005)

D. Farrusseng Catharina Klanner Laurent A. Baumes M. Lengliz C. Mirodatos

Abstract A method is described which is used to construct a descriptor vector of solid catalysts in the oxidation of propene. Different methods are described which allow one to construct a correlation between characteristics of the catalysts and their performance in propene oxidation. Successful descriptor vectors are generated which predict catalytic performance substantially better than statistically expected. These descriptor vectors do not contain explicit information on the elemental composition of the catalysts any more, but only parameters that are either derived from the elemental composition, such as the enthalpy of oxide formation, or are related to the synthetic method. The general concept can probably be extended to the development of descriptors for solids to be used in other applications as well.

Propene

Molecular descriptor

10.1002/qsar.200420066

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Citations (55)

High throughput experimentation in oxidation catalysis: Higher integration and “intelligent” software

Catalysis Today (2006)

Ferdi Schüth Laurent A. Baumes Frédèric Clerc Dirk Demuth D. Farrusseng

Footprint

10.1016/j.cattod.2006.05.038

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Citations (32)

Using Artificial Neural Networks to Boost High‐throughput Discovery in Heterogeneous Catalysis

QSAR & Combinatorial Science (2004)

Laurent A. Baumes D. Farrusseng M. Lengliz C. Mirodatos

Abstract The work presents for the first time a detailed methodology which enable to scrutinize and identify solids that are relevant to be tested in a high throughput program. In the present case study, Artificial Neural Networks (ANN) are used to predict performances of catalysts for the Water Gas Shift reaction. In contrast to previous studies, it is shown that the quantitative prediction by ANN of performances is not adapted to a primary screening stage. On the contrary, ANN used as classifier tool within the course of an Evolutionary Strategy are well performing and well suited for high throughput heterogeneous catalysis. The virtual screening enables to pre‐select candidates to be screened experimentally with a very high rate of relevance at an early stage of a high throughput experimentation program, thus reducing significantly the number of trials.

High-Throughput Screening

Relevance

10.1002/qsar.200430900

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Citations (88)

Speedups between ×70 and ×120 for a Generic Local Search (Memetic) Algorithm on a Single GPGPU Chip

Lecture notes in computer science (2010)

Frédéric Krüger Ogier Maitre Santiago Jiménez Laurent A. Baumes Pierre Collet

Memetic algorithm

Upgrade

Graphics processing unit

10.1007/978-3-642-12239-2_52

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Citations (22)

Efficient Parallel Implementation of Evolutionary Algorithms on GPGPU Cards

Lecture notes in computer science (2009)

Ogier Maitre Nicolas Lachiche Philippe Clauss Laurent A. Baumes Avelino Corma

Benchmark (surveying)

Implementation

Speedup

10.1007/978-3-642-03869-3_89

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Citations (23)

Data Management for Combinatorial Heterogeneous Catalysis: Methodology and Development of Advanced Tools

ChemInform (2004)

D. Farrusseng Laurent A. Baumes C. Mirodatos

Abstract For Abstract see ChemInform Abstract in Full Text.

10.1002/chin.200436275

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Citations (1)

A New Mapping/Exploration Approach for HT Synthesis of Zeolites

Chemistry of Materials (2006)

Avelino Corma Manuel Moliner José M. Serra Pedro Serna María J. Díaz‐Cabañas

This work shows a methodology for the synthesis of self-assembled organic−inorganic materials which integrates high-throughput tools for the synthesis and characterization of solid materials and data-mining techniques in materials science. This is illustrated by a detailed exploration of the hydrothermal synthesis in the system SiO2:GeO2:Al2O3:F-:H2O:N(16) methylsparteinium. Data analysis and dimensional reduction were conducted by using principal components analysis and clustering algorithms, allowing the definition of a new and suitable structural vector which summarizes the X-ray diffraction characterization data as well as an improvement of data visualization and interpretation. Different modeling techniques were applied for the prediction of the properties of the materials considering the synthesis descriptors as input of the model. Furthermore, different "material property" descriptors were considered as outcome of the model, that is, the crystallinity of the formed phases, structural principal components computed by principal component analysis, or clustering results. It was found that the final properties of the materials could be successfully modeled using artificial neural networks and decision trees.

Characterization

Hydrothermal Synthesis

10.1021/cm060620k

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Citations (78)

Preface

Catalysis Today (2010)

Florian Ausfelder Laurent A. Baumes D. Farrusseng

10.1016/j.cattod.2010.10.050

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Citations (1)

Graphical Cards for Scientific Calculation

Laurent A. Baumes Santiago Jiménez Ogier Maitre Nicolas Lachiche Pierre Collet

Source

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Citations (0)