Clémence Corminboeuf

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2025 J jnl
Integer linear programming for unsupervised training set selection in molecular machine learning.
Mach. Learn. Sci. Technol.
Matthieu Haeberle, Puck van Gerwen, Rubén Laplaza, Ksenia R. Briling, Jan Weinreich, Friedrich Eisenbrand, Clémence Corminboeuf
2024 J jnl
3DReact: Geometric Deep Learning for Chemical Reactions.
J. Chem. Inf. Model.
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Rubén Laplaza, Andreas Krause, Clémence Corminboeuf
2024 J jnl
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials.
J. Chem. Inf. Model.
Frédéric Célerse, Matthew D. Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Jurásková, Clémence Corminboeuf
2024 J jnl
Integer linear programming for unsupervised training set selection in molecular machine learning.
CoRR
Matthieu Haeberle, Puck van Gerwen, Rubén Laplaza, Ksenia R. Briling, Jan Weinreich, Friedrich Eisenbrand, Clémence Corminboeuf
2023 J jnl
EquiReact: An equivariant neural network for chemical reactions.
CoRR
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Rubén Laplaza, Andreas Krause, Clémence Corminboeuf
2023 J jnl
Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'.
Mach. Learn. Sci. Technol.
Puck van Gerwen, Matthew D. Wodrich, Rubén Laplaza, Clémence Corminboeuf
2022 J jnl
Metric learning for kernel ridge regression: assessment of molecular similarity.
Mach. Learn. Sci. Technol.
Raimon Fabregat, Puck van Gerwen, Matthieu Haeberle, Friedrich Eisenbrand, Clémence Corminboeuf
2022 J jnl
Physics-based representations for machine learning properties of chemical reactions.
Mach. Learn. Sci. Technol.
Puck van Gerwen, Alberto Fabrizio, Matthew D. Wodrich, Clémence Corminboeuf
2016 J jnl
Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry.
J. Comput. Chem.
Riccardo Petraglia, Adrien Nicolaï, Matthew D. Wodrich, Michele Ceriotti, Clémence Corminboeuf
2013 J jnl
Bonding analysis of planar hypercoordinate atoms via the generalized BLW-LOL.
J. Comput. Chem.
Laetitia Bomble, Stephan N. Steinmann, Nancy Perez-Peralta, Gabriel Merino, Clémence Corminboeuf
2012 J jnl
Identifying clusters as low-lying mimina - efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels.
J. Comput. Chem.
Fabrice Avaltroni, Clémence Corminboeuf
2011 J jnl
Efficiency of random search procedures along the silicon cluster series: Si
J. Comput. Chem.
Fabrice Avaltroni, Clémence Corminboeuf