27 citations · 52 across the 10 of their papers we have counts for
5 papers · 1 filter
Local invertibility and sensitivity of atomic structure-feature mappings
Sergey N. Pozdnyakov, Liwei Zhang, Christoph Ortner +2
The increasingly common applications of machine-learning schemes to atomic-scale simulations have triggered efforts to better understand the mathematical properties of the mapping…
Physics-inspired structural representations for molecules and materials
Felix Musil, Andrea Grisafi, Albert P. Bartók +3
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and…
Atomic Permutationally Invariant Polynomials for Fitting Molecular Force Fields
Alice Allen, Gábor Csányi, Geneviève Dusson +1
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of dat…
On the Completeness of Atomic Structure Representations
Sergey N. Pozdnyakov, Michael J. Willatt, Albert P. Bartók +3
Many-body descriptors are widely used to represent atomic environments in the construction of machine learned interatomic potentials and more broadly for fitting, classification an…
Preconditioners for the geometry optimisation and saddle point search of molecular systems
Letif Mones, Gabor Csanyi, Christoph Ortner
A class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms,…