Puck van Gerwen

Publication Activity (10 Years)

Years Active: 2020-2023
Publications (10 Years): 5

Top Topics

Kernel Ridge Regression

Positive Semidefinite

Chemical Reaction

Desirable Properties

Top Venues

Mach. Learn. Sci. Technol.

J. Open Source Softw.

Publications

Puck van Gerwen, Matthew D. Wodrich, Rubén Laplaza, Clémence Corminboeuf
Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'. Mach. Learn. Sci. Technol. 4 (4) (2023)
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Rubén Laplaza, Andreas Krause, Clémence Corminboeuf
EquiReact: An equivariant neural network for chemical reactions. CoRR (2023)
Raimon Fabregat, Puck van Gerwen, Matthieu Haeberle, Friedrich Eisenbrand, Clémence Corminboeuf
Metric learning for kernel ridge regression: assessment of molecular similarity. Mach. Learn. Sci. Technol. 3 (3) (2022)
Puck van Gerwen, Alberto Fabrizio, Matthew D. Wodrich, Clémence Corminboeuf
Physics-based representations for machine learning properties of chemical reactions. Mach. Learn. Sci. Technol. 3 (4) (2022)
Sunghyun Kim, Samantha Hood, Puck van Gerwen, Lucy D. Whalley, Aron Walsh
CarrierCapture.jl: Anharmonic Carrier Capture. J. Open Source Softw. 5 (47) (2020)