Bastien Casier

Maître de conférences CNU : SECTION 31 - CHIMIE THEORIQUE, PHYSIQUE, ANALYTIQUE

UMR 8181 - UNITE DE CATALYSE ET DE CHIMIE DU SOLIDE

Publications

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An ab-initio screening pipeline to evaluate metrics used in generative ML models for materials. 2èmes Journées Plénières du GDR IAMAT 2024, Groupement de Recherche \"Intelligence Artificielle en sciences des MATériaux\" (GDR 2123), Jul 2024, Toulouse (FR), France. <a target=\"_blank\" href=\"https://univ-artois.hal.science/hal-04646126v1\">⟨hal-04646126⟩</a>", "title_s":["An ab-initio screening pipeline to evaluate metrics used in generative ML models for materials"], "authFullName_s":["Elohan Veillon","Astrid Klipfel","Bastien Casier","Zied Bouraoui","Adlane Sayede"], "halId_s":"hal-04646126", "docType_s":"COMM", "producedDateY_i":2024 },{ "citationRef_s":"Journées Scientifiques ThéMoSia, Université Paris Cité, Jun 2023, Paris, France", "citationFull_s":"Bastien Casier, Elohan Veillon, Adlane Sayede. FCInet: A classification neural network to describe the configuration interaction space. 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Journal of Chemical Theory and Computation, 2022, 18 (3), pp.1382-1394. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.1c01034\">⟨10.1021/acs.jctc.1c01034⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04685015v1\">⟨hal-04685015⟩</a>", "title_s":["Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond"], "authFullName_s":["Basile Herzog","Maurício Chagas da Silva","Bastien Casier","Michael Badawi","Fabien Pascale","Tomáš Bučko","Sébastien Lebègue","Dario Rocca"], "halId_s":"hal-04685015", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"Journal of Computational Chemistry, 2021, 42 (20), pp.1390--1401. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.26550\">⟨10.1002/jcc.26550⟩</a>", "citationFull_s":"Bastien Casier, Mauricio Chagas Da Silva, Michael Badawi, Fabien Pascale, Tomáš Bučko, et al.. Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids. Journal of Computational Chemistry, 2021, 42 (20), pp.1390--1401. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.26550\">⟨10.1002/jcc.26550⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lorraine.fr/hal-03603262v1\">⟨hal-03603262⟩</a>", "title_s":["Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids"], "authFullName_s":["Bastien Casier","Mauricio Chagas Da Silva","Michael Badawi","Fabien Pascale","Tomáš Bučko","Sébastien Lebègue","Dario Rocca"], "halId_s":"hal-03603262", "docType_s":"ART", "producedDateY_i":2021 },{ "citationRef_s":"Chemical Physics, 2021, 541, pp.111031. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.chemphys.2020.111031\">⟨10.1016/j.chemphys.2020.111031⟩</a>", "citationFull_s":"Bastien Casier, Stéphane Carniato, Tsveta Miteva, Nicolas Sisourat, Nathalie Capron. Ionization energies of hydrogen-bonded dimers with the outer-valence Green’s function method. Chemical Physics, 2021, 541, pp.111031. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.chemphys.2020.111031\">⟨10.1016/j.chemphys.2020.111031⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03962820v1\">⟨hal-03962820⟩</a>", "title_s":["Ionization energies of hydrogen-bonded dimers with the outer-valence Green’s function method"], "authFullName_s":["Bastien Casier","Stéphane Carniato","Tsveta Miteva","Nicolas Sisourat","Nathalie Capron"], "halId_s":"hal-03962820", "docType_s":"ART", "producedDateY_i":2021 },{ "citationRef_s":"The Journal of Chemical Physics, 2020, 152 (23), pp.234103. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0009264\">⟨10.1063/5.0009264⟩</a>", "citationFull_s":"Bastien Casier, Stéphane Carniato, Tsveta Miteva, Nathalie Capron, Nicolas Sisourat. Using principal component analysis for neural network high-dimensional potential energy surface. 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Français. <a target=\"_blank\" href=\"https://www.theses.fr/2019SORUS052\">⟨NNT : 2019SORUS052⟩</a>. <a target=\"_blank\" href=\"https://theses.hal.science/tel-03406142v1\">⟨tel-03406142⟩</a>", "title_s":["Étude AIM et expérience pompe-sonde de la réaction de tautomérie céto-énolique dans l’acétylacétone","AIM Study and pumb-probe experiment for the keto-enol reaction in acetylacetone"], "authFullName_s":["Bastien Casier"], "halId_s":"tel-03406142", "docType_s":"THESE", "producedDateY_i":2019 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2018, 20 (1), pp.695-695. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c7cp90269g\">⟨10.1039/c7cp90269g⟩</a>", "citationFull_s":"Nathalie Capron, Bastien Casier, Nicolas Sisourat, Maria Novella Piancastelli, Marc Simon, et al.. Correction: Probing keto–enol tautomerism using photoelectron spectroscopy. Physical Chemistry Chemical Physics, 2018, 20 (1), pp.695-695. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c7cp90269g\">⟨10.1039/c7cp90269g⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03965062v1\">⟨hal-03965062⟩</a>", "title_s":["Correction: Probing keto–enol tautomerism using photoelectron spectroscopy"], "authFullName_s":["Nathalie Capron","Bastien Casier","Nicolas Sisourat","Maria Novella Piancastelli","Marc Simon","Stéphane Carniato"], "halId_s":"hal-03965062", "docType_s":"ART", "producedDateY_i":2018 },{ "citationRef_s":"ChemPhysChem, 2015, 17 (30), pp.19991-19996. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C5CP02023A\">⟨10.1039/C5CP02023A⟩</a>", "citationFull_s":"Nathalie Capron, Bastien Casier, Nicolas Sisourat, Maria Novella Piancastelli, Marc Simon, et al.. Probing keto–enol tautomerism using photoelectron spectroscopy. 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hal-04646126

Elohan Veillon, Astrid Klipfel, Bastien Casier, Zied Bouraoui, Adlane Sayede

An ab-initio screening pipeline to evaluate metrics used in generative ML models for materials

2èmes Journées Plénières du GDR IAMAT 2024, Groupement de Recherche "Intelligence Artificielle en sciences des MATériaux" (GDR 2123), Jul 2024, Toulouse (FR), France

hal-04385761

Bastien Casier, Elohan Veillon, Adlane Sayede

FCInet: A classification neural network to describe the configuration interaction space

Journées Scientifiques ThéMoSia, Université Paris Cité, Jun 2023, Paris, France

hal-04684996

Basile Herzog, Bastien Casier, Sébastien Lebègue, Dario Rocca

Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning

Journal of Chemical Theory and Computation, 2023, 19 (9), pp.2484-2490. ⟨10.1021/acs.jctc.2c01216⟩

hal-04685015

Basile Herzog, Maurício Chagas da Silva, Bastien Casier, Michael Badawi, Fabien Pascale, Tomáš Bučko, Sébastien Lebègue, Dario Rocca

Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

Journal of Chemical Theory and Computation, 2022, 18 (3), pp.1382-1394. ⟨10.1021/acs.jctc.1c01034⟩

hal-03603262

Bastien Casier, Mauricio Chagas Da Silva, Michael Badawi, Fabien Pascale, Tomáš Bučko, Sébastien Lebègue, Dario Rocca

Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids

Journal of Computational Chemistry, 2021, 42 (20), pp.1390--1401. ⟨10.1002/jcc.26550⟩

hal-03962820

Bastien Casier, Stéphane Carniato, Tsveta Miteva, Nicolas Sisourat, Nathalie Capron

Ionization energies of hydrogen-bonded dimers with the outer-valence Green’s function method

Chemical Physics, 2021, 541, pp.111031. ⟨10.1016/j.chemphys.2020.111031⟩

hal-02947864

Bastien Casier, Stéphane Carniato, Tsveta Miteva, Nathalie Capron, Nicolas Sisourat

Using principal component analysis for neural network high-dimensional potential energy surface

The Journal of Chemical Physics, 2020, 152 (23), pp.234103. ⟨10.1063/5.0009264⟩

tel-03406142

Bastien Casier

Étude AIM et expérience pompe-sonde de la réaction de tautomérie céto-énolique dans l’acétylacétone

Chimie-Physique [physics.chem-ph]. Sorbonne Université, 2019. Français. ⟨NNT : 2019SORUS052⟩

hal-03965062

Nathalie Capron, Bastien Casier, Nicolas Sisourat, Maria Novella Piancastelli, Marc Simon, Stéphane Carniato

Correction: Probing keto–enol tautomerism using photoelectron spectroscopy

Physical Chemistry Chemical Physics, 2018, 20 (1), pp.695-695. ⟨10.1039/c7cp90269g⟩

hal-01198819

Nathalie Capron, Bastien Casier, Nicolas Sisourat, Maria Novella Piancastelli, Marc Simon, Stéphane Carniato

Probing keto–enol tautomerism using photoelectron spectroscopy

ChemPhysChem, 2015, 17 (30), pp.19991-19996. ⟨10.1039/C5CP02023A⟩

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Bastien Casier

Publications