Publications de Matthias Linus Kellner

Publications associées (5)

Uncertainty quantification by direct propagation of shallow ensembles

Michele Ceriotti, Matthias Linus Kellner

Statistical learning algorithms provide a generally-applicable framework to sidestep time-consuming experiments, or accurate physics-based modeling, but they introduce a further source of error on top of the intrinsic limitations of the experimental or the ...

2024

A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy

Florian Mathieu Pascal Viscosi, Ruben Rodriguez Madrid, David Lyndon Emsley, Michele Ceriotti, Matthias Linus Kellner, Jacob Brian Holmes, Yuxuan Zhang

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critical ...

AMER CHEMICAL SOC2025

Prediction rigidities for data-driven chemistry

Michele Ceriotti, Federico Grasselli, Philip Robin Loche, Matthias Linus Kellner, Sanggyu Chong, Filippo Bigi

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the training efficiency w ...

2024

i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

Michele Ceriotti, Guillaume André Jean Fraux, Matthias Linus Kellner, Davide Tisi

Atomic-scale simulations have progressed tremendously over the past decade, largely thanks to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the ability to reach ...

2024

Observation of Transient Prenucleation Species of Calcium Carbonate by DNP-Enhanced NMR

Mattia Negroni, David Lyndon Emsley, Gabriele Stevanato, Yu Rao, Martins Balodis, Josephine Lederballe Meibom, Matthias Linus Kellner

Knowledge of the mechanism by which polymorphic inorganic species, such as carbonates, are formed is crucial to understand and guide the selective crystallization of end products. Recently it has been shown that a key step in the crystallization of calcium ...

2024