Chasing Collective Variables Using Autoencoders and Biased Trajectories
Belkacemi, Zineb, Gkeka, Paraskevi, Lelièvre, Tony, Stoltz, Gabriel
Published in Journal of chemical theory and computation (11.01.2022)
Published in Journal of chemical theory and computation (11.01.2022)
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Journal Article
Analyzing Multimodal Probability Measures with Autoencoders
Lelièvre, Tony, Pigeon, Thomas, Stoltz, Gabriel, Zhang, Wei
Published in The journal of physical chemistry. B (21.03.2024)
Published in The journal of physical chemistry. B (21.03.2024)
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Journal Article
Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics
Pigeon, Thomas, Stoltz, Gabriel, Corral-Valero, Manuel, Anciaux-Sedrakian, Ani, Moreaud, Maxime, Lelièvre, Tony, Raybaud, Pascal
Published in Journal of chemical theory and computation (27.06.2023)
Published in Journal of chemical theory and computation (27.06.2023)
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Journal Article
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems
Gkeka, Paraskevi, Stoltz, Gabriel, Barati Farimani, Amir, Belkacemi, Zineb, Ceriotti, Michele, Chodera, John D, Dinner, Aaron R, Ferguson, Andrew L, Maillet, Jean-Bernard, Minoux, Hervé, Peter, Christine, Pietrucci, Fabio, Silveira, Ana, Tkatchenko, Alexandre, Trstanova, Zofia, Wiewiora, Rafal, Lelièvre, Tony
Published in Journal of chemical theory and computation (11.08.2020)
Published in Journal of chemical theory and computation (11.08.2020)
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Journal Article
On the Hill relation and the mean reaction time for metastable processes
Baudel, Manon, Guyader, Arnaud, Lelièvre, Tony
Published in Stochastic processes and their applications (01.01.2023)
Published in Stochastic processes and their applications (01.01.2023)
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Journal Article
The adaptive biasing force algorithm with non-conservative forces and related topics
Lelièvre, Tony, Maurin, Lise, Monmarché, Pierre
Published in ESAIM. Mathematical modelling and numerical analysis (01.03.2022)
Published in ESAIM. Mathematical modelling and numerical analysis (01.03.2022)
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Journal Article
A multiple replica approach to simulate reactive trajectories
Cérou, Frédéric, Guyader, Arnaud, Lelièvre, Tony, Pommier, David
Published in The Journal of chemical physics (07.02.2011)
Published in The Journal of chemical physics (07.02.2011)
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Journal Article
A nonintrusive reduced basis method applied to aeroacoustic simulations
Casenave, Fabien, Ern, Alexandre, Lelièvre, Tony
Published in Advances in computational mathematics (01.10.2015)
Published in Advances in computational mathematics (01.10.2015)
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Journal Article
Pathwise estimates for an effective dynamics
Legoll, Frédéric, Lelièvre, Tony, Olla, Stefano
Published in Stochastic processes and their applications (01.09.2017)
Published in Stochastic processes and their applications (01.09.2017)
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Journal Article
Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states
Belkacemi, Zineb, Bianciotto, Marc, Minoux, Hervé, Lelièvre, Tony, Stoltz, Gabriel, Gkeka, Paraskevi
Published in The Journal of chemical physics (14.07.2023)
Published in The Journal of chemical physics (14.07.2023)
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Journal Article