Efficiency of random search procedures along the silicon cluster series: Sin (n = 5-10, 15, and 20). - Fabrice Avaltroni; Clémence Corminboeuf (J. Comput. Chem., 2011)

Identifying clusters as low-lying mimina - efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels. - Fabrice Avaltroni; Clémence Corminboeuf (J. Comput. Chem., 2012)

Bonding analysis of planar hypercoordinate atoms via the generalized BLW-LOL. - Laetitia Bomble; Stephan N. Steinmann; Nancy Perez-Peralta; Gabriel Merino; Clémence Corminboeuf (J. Comput. Chem., 2013)

Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry. - Riccardo Petraglia; Adrien Nicolaï; Matthew D. Wodrich; Michele Ceriotti; Clémence Corminboeuf (J. Comput. Chem., 2016)

Metric learning for kernel ridge regression: assessment of molecular similarity. - Raimon Fabregat; Puck van Gerwen; Matthieu Haeberle; Friedrich Eisenbrand; Clémence Corminboeuf (Mach. Learn. Sci. Technol., 2022)

Physics-based representations for machine learning properties of chemical reactions. - Puck van Gerwen; Alberto Fabrizio; Matthew D. Wodrich; Clémence Corminboeuf (Mach. Learn. Sci. Technol., 2022)

EquiReact: An equivariant neural network for chemical reactions. - Puck van Gerwen; Ksenia R. Briling; Charlotte Bunne; Vignesh Ram Somnath; Rubén Laplaza; Andreas Krause 001; Clémence Corminboeuf (CoRR, 2023)

Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'. - Puck van Gerwen; Matthew D. Wodrich; Rubén Laplaza; Clémence Corminboeuf (Mach. Learn. Sci. Technol., 2023)

Integer linear programming for unsupervised training set selection in molecular machine learning. - Matthieu Haeberle; Puck van Gerwen; Rubén Laplaza; Ksenia R. Briling; Jan Weinreich; Friedrich Eisenbrand; Clémence Corminboeuf (CoRR, 2024)

3DReact: Geometric Deep Learning for Chemical Reactions. - Puck van Gerwen; Ksenia R. Briling; Charlotte Bunne; Vignesh Ram Somnath; Rubén Laplaza; Andreas Krause 001; Clémence Corminboeuf (J. Chem. Inf. Model., 2024)

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. - Frédéric Célerse; Matthew D. Wodrich; Sergi Vela; Simone Gallarati; Raimon Fabregat; Veronika Jurásková; Clémence Corminboeuf (J. Chem. Inf. Model., 2024)