22 citations · 78 across the 7 of their papers we have counts for
7 papers
Integer linear programming for unsupervised training set selection in molecular machine learning
Matthieu Haeberle, Puck van Gerwen, Ruben Laplaza +4
Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-i…
3DReact: Geometric deep learning for chemical reactions
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne +4
Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficie…
SPAM(a,b): encoding the density information from guess Hamiltonian in quantum machine learning representations
Ksenia R. Briling, Yannick Calvino Alonso, Alberto Fabrizio +1
Recently, we introduced a class of molecular representations for kernel-based regression methods -- the spectrum of approximated Hamiltonian matrices (SPAM) -- that ta…
SPAM: the Spectrum of Approximated Hamiltonian Matrices representations
Alberto Fabrizio, Ksenia R. Briling, Clemence Corminboeuf
Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity,…
Impact of quantum-chemical metrics on the machine learning prediction of electron density
Ksenia R. Briling, Alberto Fabrizio, Clemence Corminboeuf
Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain th…
Learning on-top: regressing the on-top pair density for real-space visualization of electron correlation
Alberto Fabrizio, Ksenia R. Briling, David D. Girardier +1
The on-top pair density [] is a local quantum-chemical property that reflects the probability of two electrons of any spin to occupy the same position in sp…
Atomic effective potentials for starting molecular electronic structure calculations
Dimitri N. Laikov, Ksenia R. Briling
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molec…