Publications by Andrea Anelli | EPFL Graph Search

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The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...

Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally observed NMR chemica ...

Searching for novel materials involves identifying potential candidates and selecting those that have desirable properties and facile synthesis. It is relatively easy to generate large numbers of potential candidates, for instance, by computational searche ...

In committee of experts strategies, small datasets are extracted from a larger one and utilised for the training of multiple models. These models' predictions are then carefully weighted so as to obtain estimates which are dominated by the model(s) that ar ...

Andrea Anelli

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Learning the electronic density of states in condensed matter

Characterising Structure and Stability of Materials using Machine Learning

A Bayesian approach to NMR crystal structure determination

Generalized convex hull construction for materials discovery

Divide-and-conquer potentials enable scalable and accurate predictions of forces and energies in atomistic systems