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. Journées Scientifiques ThéMoSia, Université Paris Cité, Jun 2023, Paris, France. <a target=\"_blank\" href=\"https://univ-artois.hal.science/hal-04385761v1\">⟨hal-04385761⟩</a>", "title_s":["FCInet: A classification neural network to describe the configuration interaction space"], "authFullName_s":["Bastien Casier","Elohan Veillon","Adlane Sayede"], "halId_s":"hal-04385761", "docType_s":"COMM", "producedDateY_i":2023 },{ "citationRef_s":"Journal of Chemical Theory and Computation, 2023, 19 (9), pp.2484-2490. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.2c01216\">⟨10.1021/acs.jctc.2c01216⟩</a>", "citationFull_s":"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. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.2c01216\">⟨10.1021/acs.jctc.2c01216⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04684996v1\">⟨hal-04684996⟩</a>", "title_s":["Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning"], "authFullName_s":["Basile Herzog","Bastien Casier","Sébastien Lebègue","Dario Rocca"], "halId_s":"hal-04684996", "docType_s":"ART", "producedDateY_i":2023 },{ "citationRef_s":"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>", "citationFull_s":"Basile Herzog, Maurício Chagas da Silva, Bastien Casier, Michael Badawi, Fabien Pascale, et al.. 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. <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. 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>. <a target=\"_blank\" href=\"https://hal.sorbonne-universite.fr/hal-02947864v1\">⟨hal-02947864⟩</a>", "title_s":["Using principal component analysis for neural network high-dimensional potential energy surface"], "authFullName_s":["Bastien Casier","Stéphane Carniato","Tsveta Miteva","Nathalie Capron","Nicolas Sisourat"], "halId_s":"hal-02947864", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"Chimie-Physique [physics.chem-ph]. Sorbonne Université, 2019. Français. <a target=\"_blank\" href=\"https://www.theses.fr/2019SORUS052\">⟨NNT : 2019SORUS052⟩</a>", "citationFull_s":"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. <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. ChemPhysChem, 2015, 17 (30), pp.19991-19996. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C5CP02023A\">⟨10.1039/C5CP02023A⟩</a>. <a target=\"_blank\" href=\"https://hal.sorbonne-universite.fr/hal-01198819v1\">⟨hal-01198819⟩</a>", "title_s":["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-01198819", "docType_s":"ART", "producedDateY_i":2015 }] } }

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