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Filippo Bigi

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Related units (1)

Laboratory of Computational Science and Modelling

EPFL
STI
IMX
COSMO

Related publications (5)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

Prediction rigidities for data-driven chemistry

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

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

Wigner kernels: Body-ordered equivariant machine learning without a basis

Michele Ceriotti, Sergey Pozdnyakov, Filippo Bigi

Machine-learning models based on a point-cloud representation of a physical object are ubiquitous in scientific applications and particularly well-suited to the atomic-scale description of molecules and materials. Among the many different approaches that h ...

AIP Publishing2024

A prediction rigidity formalism for low-cost uncertainties in trained neural networks

Michele Ceriotti, Sanggyu Chong, Filippo Bigi, Federico Grasselli

Quantifying the uncertainty of regression models is essential to ensure their reliability, particularly since their application often extends beyond their training domain. Based on the solution of a constrained optimization problem, this work proposes ‘pre ...

2024