Marlen Neubert
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View article: Learning Potential Energy Surfaces of Hydrogen Atom Transfer Reactions in Peptides
Learning Potential Energy Surfaces of Hydrogen Atom Transfer Reactions in Peptides Open
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need …
View article: PAL – parallel active learning for machine-learned potentials
PAL – parallel active learning for machine-learned potentials Open
An automated, modular, and parallel active learning (PAL) library that integrates AL tasks and manages their execution and communication on shared- and distributed-memory systems using the Message Passing Interface (MPI).
View article: PAL -- Parallel active learning for machine-learned potentials
PAL -- Parallel active learning for machine-learned potentials Open
Constructing datasets representative of the target domain is essential for training effective machine learning models. Active learning (AL) is a promising method that iteratively extends training data to enhance model performance while min…
View article: Graph neural networks for materials science and chemistry
Graph neural networks for materials science and chemistry Open
Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new materi…