Publications de Alexander Jan Goscinski

Efficient and insightful descriptors for representing molecular and material space

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling

Michele Ceriotti, Alexander Jan Goscinski

The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of density functional theory (DFT). However, running large simulation cells with DFT is computationally demanding, wh ...

2024

Optimal radial basis for density-based atomic representations

Michele Ceriotti, Sergey Pozdnyakov, Jigyasa Nigam, Félix Benedito Clément Musil, Alexander Jan Goscinski

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular representations ...

2021

Efficient implementation of atom-density representations

Michele Ceriotti, Guillaume André Jean Fraux, Till Junge, Félix Benedito Clément Musil, Michael John Willatt, Max David Veit, Alexander Jan Goscinski

Physically motivated and mathematically robust atom-centered representations of molecular structures are key to the success of modern atomistic machine learning. They lie at the foundation of a wide range of methods to predict the properties of both materi ...

2021

The role of feature space in atomistic learning

Michele Ceriotti, Guillaume André Jean Fraux, Giulio Imbalzano, Alexander Jan Goscinski

Efficient, physically-inspired descriptors of the structure and composition of molecules and materials play a key role in the application of machine-learning techniques to atomistic simulations. The proliferation of approaches, as well as the fact that eac ...

2021