CarrierCapture.jl: Anharmonic Carrier Capture. - Sunghyun Kim 002; Samantha Hood; Puck van Gerwen; Lucy D. Whalley; Aron Walsh (J. Open Source Softw., 2020)

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)

Could ChatGPT get an Engineering Degree? Evaluating Higher Education Vulnerability to AI Assistants. - Beatriz Borges; Negar Foroutan; Deniz Bayazit; Anna Sotnikova; Syrielle Montariol; Tanya Nazaretzky; Mohammadreza Banaei; Alireza Sakhaeirad; Philippe Servant; Seyed Parsa Neshaei; Jibril Frej; Angelika Romanou; et al. (CoRR, 2024)

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)