Dr. Alain C. Vaucher
Research Scientist, IBM Zurich Research Laboratory
Alain Vaucher is a research scientist at IBM Research Europe, Switzerland. He studied Chemistry at ETH Zurich and completed his Ph.D. in the group of Markus Reiher, also at ETH Zurich, where his research concentrated on interactive approaches for quantum chemistry. After his PhD, Alain devoted his research to applications of artificial intelligence in chemistry, first at BenevolentAI, and then at IBM Research.
Appearances
DateApril 13, 2021With advances in computational models for retrosynthetic analysis in recent years [1-4], it is now possible to routinely propose reliable synthetic routes for target molecules of interest…Presenter
Research Scientist, IBM Zurich Research Laboratory
DateAugust 23, 2021Deep-learning models applied to chemical reactions have received much attention in recent years:Presenter
Research Scientist, IBM Zurich Research LaboratorySpeakers
- DateAugust 23, 2021In the quest to build better automatic retrosynthetic tools, the ability to interface artificial intelligence models with a more traditional computational chemistry software becomes of paramount importance…
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IBM Research ZurichSpeakers
- DateAugust 23, 2021Designing and making new molecules is one of the most impactful outcomes of chemistry. The use of domain knowledge accumulated over multiple decades of laboratory experience, has been a crucial element for the synthesis of many new molecular structures…
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Research Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM ResearchIBM Research Zurich - DateAugust 22, 2021Artificial intelligence is driving one of the most important revolutions in organic chemistry…
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Research Scientist, IBM Zurich Research LaboratoryUniversity of Bern 
DateAugust 22, 2021Deep-learning models applied to chemical reactions have received much attention in recent years:Presenter
Research Scientist, IBM Zurich Research LaboratorySpeakers
- DateMarch 23, 2022In single-step retrosynthesis, a target molecule is broken down by considering the bonds to be changed and/or functional group interconversions. In modern computer-assisted synthesis planning tools, the predictions of these changes are typically carried out automatically…
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Research Scientist, IBM Zurich Research Laboratory - DateAugust 24, 2022In single-step retrosynthesis, a target molecule is broken down by considering the bonds to be changed and/or functional group interconversions…
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Research Scientist, IBM Research EuropeSpeakers
Research Scientist, IBM Zurich Research LaboratoryIBM Research Zurich - DateAugust 24, 2022Finding feasible multistep synthesis pathways is key to accelerating the discovery process in synthetic organic chemistry…
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PhD student, IBM Research EuropeSpeakers
Research Scientist, IBM ResearchResearch Scientist, IBM Zurich Research Laboratory - DateAugust 24, 2022With few exceptions, the majority of machine learning research on computer assisted synthesis and forward reaction prediction has used datasets of chemical reaction records derived from USPTO patents…
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Research Scientist, IBM Zurich Research LaboratorySpeakers
DateAugust 23, 2022The need for more efficient and sustainable catalysts is ever-growing, and so are the costs associated with experimentally searching the chemical space to find a new promising catalyst. Computational methods, such as DFT, allow for screening molecules virtually for their suitability. B. Meyer et al…Presenter
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- Division/Committee: [CATL] Division of Catalysis Science & Technology
Organizer, Presiders
IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State University - Division/Committee: [CATL] Division of Catalysis Science & Technology
Organizer, Presiders
IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State University - Division/Committee: [CATL] Division of Catalysis Science & Technology
Organizer, Presiders
IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State University - Chemical reactions can be classified into distinct categories that encapsulate concepts for how one molecule is transformed into another. One can encode these concepts in rules specifying the set of atoms and bonds that change during a transformation, which is commonly known as a reaction template…
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Research Scientist, IBM Research EuropeResearch Scientist, IBM Zurich Research Laboratory - With the growing amount of chemical data stored digitally, it has become crucial to represent chemical compounds consistently…
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IBM Research ZurichSpeakers
IBM Research ZurichResearch Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM Research Europe - The last decade has witnessed a growing interest in applying machine learning (ML) tools to traditional sciences such as chemistry…
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Research Scientist, IBM Zurich Research LaboratorySpeakers
- Presenters of the symposium will each give 5 – 10 minutes live demonstrations of accessing a particular chemistry or related information API. Audience members are encouraged to bring a laptop or mobile device in order to follow along with speakers…
Presenters
University of AlabamaLibrarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyCambridge Crystallographic Data CentreStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaStaff Scientist, National Institutes of HealthResearch Scientist, IBM Zurich Research Laboratory - : [CATL] Division of Catalysis Science & Technology
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Ames National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIBM Almaden Research CenterIowa State UniversityMassachusetts Institute of TechnologyHead of Machine Learning, IntellegensCarnegie Mellon UniversityCarnegie Mellon University - : [CATL] Division of Catalysis Science & Technology
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IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State UniversityMartin D. Burke, PhD, MDMay and Ving Lee Professor for Chemical Innovation, The University of IllinoisCalifornia Institute of TechnologyHarvard UniversityProfessor, Stony Brook UniversityAir Force Research Laboratory - : [CATL] Division of Catalysis Science & Technology
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IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State UniversityRegius Professor of Chemistry, University of GlasgowSenior Principal Scientist, Bristol-Myers SquibbThe University of British ColumbiaOak Ridge National Laboratory Physical Sciences DirectorateUniversity of Tennessee - : [CATL] Division of Catalysis Science & Technology
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Ames National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIBM Almaden Research CenterIowa State UniversityMassachusetts Institute of TechnologyHead of Machine Learning, IntellegensCarnegie Mellon UniversityCarnegie Mellon University - : [CATL] Division of Catalysis Science & Technology
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IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State UniversityMartin D. Burke, PhD, MDMay and Ving Lee Professor for Chemical Innovation, The University of IllinoisCalifornia Institute of TechnologyHarvard UniversityProfessor, Stony Brook UniversityAir Force Research Laboratory - : [CATL] Division of Catalysis Science & Technology
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IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State UniversityRegius Professor of Chemistry, University of GlasgowSenior Principal Scientist, Bristol-Myers SquibbThe University of British ColumbiaOak Ridge National Laboratory Physical Sciences DirectorateUniversity of Tennessee - Chemical reactions can be classified into distinct categories that encapsulate concepts for how one molecule is transformed into another. One can encode these concepts in rules specifying the set of atoms and bonds that change during a transformation, which is commonly known as a reaction template…
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Research Scientist, IBM Research EuropeResearch Scientist, IBM Zurich Research Laboratory - : [CINF] Division of Chemical Information
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Massachusetts Institute of TechnologyCarnegie Mellon UniversityMerck & Co IncChemistry Fellow, Molecule.oneResearch Scientist, IBM Research EuropeResearch Scientist, IBM Zurich Research LaboratoryPhD, IBMCIBM Research ZurichIBM Research ZurichSenior Machine Learning Engineer, AtomwiseCorteva Agriscience - With the growing amount of chemical data stored digitally, it has become crucial to represent chemical compounds consistently…
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IBM Research ZurichIBM Research ZurichResearch Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM Research Europe - The last decade has witnessed a growing interest in applying machine learning (ML) tools to traditional sciences such as chemistry…
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Research Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM Research - : [CINF] Division of Chemical Information
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Librarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyUniversity of AlabamaStaff Scientist, National Institutes of HealthProgram Head of Chemistry, National Center for Biotechnology InformationStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaResearch Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM ResearchCambridge Crystallographic Data Centre - Presenters of the symposium will each give 5 – 10 minutes live demonstrations of accessing a particular chemistry or related information API. Audience members are encouraged to bring a laptop or mobile device in order to follow along with speakers…
Speakers
University of AlabamaLibrarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyCambridge Crystallographic Data CentreStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaStaff Scientist, National Institutes of HealthResearch Scientist, IBM Zurich Research Laboratory - : [CINF] Division of Chemical Information
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Librarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyUniversity of AlabamaPhD Candidate, University of SouthamptonProfessor of Physical Chemistry, Univeristy of SouthamptonStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaProf. Chemistry, St Olaf CollegeCambridge Crystallographic Data CentreStaff Scientist, National Institutes of HealthResearch Scientist, IBM Zurich Research Laboratory - : [CATL] Division of Catalysis Science & Technology
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Ames National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIBM Almaden Research CenterIowa State UniversityMassachusetts Institute of TechnologyHead of Machine Learning, IntellegensCarnegie Mellon UniversityCarnegie Mellon University - : [CATL] Division of Catalysis Science & Technology
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IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State UniversityMartin D. Burke, PhD, MDMay and Ving Lee Professor for Chemical Innovation, The University of IllinoisCalifornia Institute of TechnologyHarvard UniversityProfessor, Stony Brook UniversityAir Force Research Laboratory - : [CATL] Division of Catalysis Science & Technology
Speakers
IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State UniversityRegius Professor of Chemistry, University of GlasgowSenior Principal Scientist, Bristol-Myers SquibbThe University of British ColumbiaOak Ridge National Laboratory Physical Sciences DirectorateUniversity of Tennessee - Chemical reactions can be classified into distinct categories that encapsulate concepts for how one molecule is transformed into another. One can encode these concepts in rules specifying the set of atoms and bonds that change during a transformation, which is commonly known as a reaction template…
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Research Scientist, IBM Research EuropeResearch Scientist, IBM Zurich Research Laboratory - : [CINF] Division of Chemical Information
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Massachusetts Institute of TechnologyCarnegie Mellon UniversityMerck & Co IncChemistry Fellow, Molecule.oneResearch Scientist, IBM Research EuropeResearch Scientist, IBM Zurich Research LaboratoryPhD, IBMCIBM Research ZurichIBM Research ZurichSenior Machine Learning Engineer, AtomwiseCorteva Agriscience - With the growing amount of chemical data stored digitally, it has become crucial to represent chemical compounds consistently…
Speakers
IBM Research ZurichIBM Research ZurichResearch Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM Research Europe - The last decade has witnessed a growing interest in applying machine learning (ML) tools to traditional sciences such as chemistry…
Speakers
Research Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM Research - : [CINF] Division of Chemical Information
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Librarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyUniversity of AlabamaStaff Scientist, National Institutes of HealthProgram Head of Chemistry, National Center for Biotechnology InformationStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaResearch Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM ResearchCambridge Crystallographic Data Centre - Presenters of the symposium will each give 5 – 10 minutes live demonstrations of accessing a particular chemistry or related information API. Audience members are encouraged to bring a laptop or mobile device in order to follow along with speakers…
Speakers
University of AlabamaLibrarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyCambridge Crystallographic Data CentreStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaStaff Scientist, National Institutes of HealthResearch Scientist, IBM Zurich Research Laboratory - : [CINF] Division of Chemical Information
Speakers
Librarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyUniversity of AlabamaPhD Candidate, University of SouthamptonProfessor of Physical Chemistry, Univeristy of SouthamptonStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaProf. Chemistry, St Olaf CollegeCambridge Crystallographic Data CentreStaff Scientist, National Institutes of HealthResearch Scientist, IBM Zurich Research Laboratory - : [CATL] Division of Catalysis Science & Technology
Speakers
Ames National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIBM Almaden Research CenterIowa State UniversityMassachusetts Institute of TechnologyHead of Machine Learning, IntellegensCarnegie Mellon UniversityCarnegie Mellon University - : [CATL] Division of Catalysis Science & Technology
Speakers
IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State UniversityMartin D. Burke, PhD, MDMay and Ving Lee Professor for Chemical Innovation, The University of IllinoisCalifornia Institute of TechnologyHarvard UniversityProfessor, Stony Brook UniversityAir Force Research Laboratory - : [CATL] Division of Catalysis Science & Technology
Speakers
IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State UniversityRegius Professor of Chemistry, University of GlasgowSenior Principal Scientist, Bristol-Myers SquibbThe University of British ColumbiaOak Ridge National Laboratory Physical Sciences DirectorateUniversity of Tennessee - Chemical reactions can be classified into distinct categories that encapsulate concepts for how one molecule is transformed into another. One can encode these concepts in rules specifying the set of atoms and bonds that change during a transformation, which is commonly known as a reaction template…
Speakers
Research Scientist, IBM Research EuropeResearch Scientist, IBM Zurich Research Laboratory - : [CINF] Division of Chemical Information
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Massachusetts Institute of TechnologyCarnegie Mellon UniversityMerck & Co IncChemistry Fellow, Molecule.oneResearch Scientist, IBM Research EuropeResearch Scientist, IBM Zurich Research LaboratoryPhD, IBMCIBM Research ZurichIBM Research ZurichSenior Machine Learning Engineer, AtomwiseCorteva Agriscience - With the growing amount of chemical data stored digitally, it has become crucial to represent chemical compounds consistently…
Speakers
IBM Research ZurichIBM Research ZurichResearch Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM Research Europe - The last decade has witnessed a growing interest in applying machine learning (ML) tools to traditional sciences such as chemistry…
Speakers
Research Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM Research - : [CINF] Division of Chemical Information
Speakers
Librarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyUniversity of AlabamaStaff Scientist, National Institutes of HealthProgram Head of Chemistry, National Center for Biotechnology InformationStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaResearch Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM ResearchCambridge Crystallographic Data Centre - Presenters of the symposium will each give 5 – 10 minutes live demonstrations of accessing a particular chemistry or related information API. Audience members are encouraged to bring a laptop or mobile device in order to follow along with speakers…
Speakers
University of AlabamaLibrarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyCambridge Crystallographic Data CentreStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaStaff Scientist, National Institutes of HealthResearch Scientist, IBM Zurich Research Laboratory - : [CINF] Division of Chemical Information
Speakers
Librarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyUniversity of AlabamaPhD Candidate, University of SouthamptonProfessor of Physical Chemistry, Univeristy of SouthamptonStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaProf. Chemistry, St Olaf CollegeCambridge Crystallographic Data CentreStaff Scientist, National Institutes of HealthResearch Scientist, IBM Zurich Research Laboratory - DateMarch 27, 2023DIVISION/COMMITTEE: [CATL] Division of Catalysis Science & Technology
Organizer, Presiders
IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State University - DateMarch 27, 2023DIVISION/COMMITTEE: [CATL] Division of Catalysis Science & Technology
Organizer, Presiders
IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State University - DateMarch 28, 2023DIVISION/COMMITTEE: [CATL] Division of Catalysis Science & Technology
Organizer, Presiders
IBM Almaden Research CenterAmes National LaboratoryResearch Scientist, IBM Zurich Research LaboratoryIowa State University - DateMarch 28, 2023Chemical reactions can be classified into distinct categories that encapsulate concepts for how one molecule is transformed into another. One can encode these concepts in rules specifying the set of atoms and bonds that change during a transformation, which is commonly known as a reaction template…
Presenter
Speakers
Research Scientist, IBM Research EuropeResearch Scientist, IBM Zurich Research Laboratory - DateMarch 28, 2023With the growing amount of chemical data stored digitally, it has become crucial to represent chemical compounds consistently…
Presenter
IBM Research ZurichSpeakers
IBM Research ZurichResearch Scientist, IBM Zurich Research LaboratoryResearch Scientist, IBM Research Europe - DateMarch 26, 2023The last decade has witnessed a growing interest in applying machine learning (ML) tools to traditional sciences such as chemistry…
Presenter
Research Scientist, IBM Zurich Research LaboratorySpeakers
- DateMarch 26, 2023Presenters of the symposium will each give 5 – 10 minutes live demonstrations of accessing a particular chemistry or related information API. Audience members are encouraged to bring a laptop or mobile device in order to follow along with speakers…
Presenters
University of AlabamaLibrarian for Chemistry and Chemical Engineering, Massachusetts Institute of TechnologyCambridge Crystallographic Data CentreStuart J. Chalk, Ph.D.Professor of Chemical Informatics, University of North FloridaStaff Scientist, National Institutes of HealthResearch Scientist, IBM Zurich Research Laboratory - DateAugust 16, 2023The application of machine learning models in chemistry has made remarkable strides in recent years. From enhancing retrosynthesis over expediting DFT calculations to predicting new drug candidates, the field has seen immense progress…
Presenter
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Research Scientist, IBM Zurich Research Laboratory 
DateAugust 14, 2023Learning from laboratory data at scale poses a bottleneck in research workflows…Presenter
Research Scientist, IBM Research EuropeSpeakers
Research Scientist, IBM ResearchResearch Scientist, IBM Zurich Research Laboratory- DateAugust 16, 2023Machine learning models in chemistry have made impressive progress in recent years. From enhancing retrosynthesis over folding proteins to predicting new drug candidates, the field has seen immense advances…
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Research Scientist, IBM Zurich Research Laboratory - DateMarch 20, 2024The application of machine learning models in chemistry has made remarkable strides in recent years. From expediting DFT calculations over enhancing retrosynthesis to translating a synthesis into robot executable steps, the field has seen immense progress…
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Research Scientist, IBM Zurich Research Laboratory - DateAugust 19, 2024In chemistry, the prevalence of negative data is a significant yet often overlooked facet of research. Despite improvements in experimental design, it is still believed that unsuccessful experimental outcomes (negative data) are almost one order of magnitude larger than positive results…
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IBM Research ZurichResearch Scientist, IBM Zurich Research LaboratoryPresenter
