Publications de Mario Geiger | EPFL Graph Search

A recipe for cracking the quantum scaling limit with machine learned electron densities

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

Relative stability toward diffeomorphisms indicates performance in deep nets

Matthieu Wyart, Alessandro Favero, Mario Geiger, Leonardo Petrini

Understanding why deep nets can classify data in large dimensions remains a challenge. It has been proposed that they do so by becoming stable to diffeomorphisms, yet existing empirical measurements support that it is often not the case. We revisit this qu ...

IOP Publishing Ltd2022

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Mario Geiger

An E(3)-equivariant deep learning interatomic potential is introduced for accelerating molecular dynamics simulations. The method obtains state-of-the-art accuracy, can faithfully describe dynamics of complex systems with remarkable sample efficiency. ...

Nature Portfolio2022

Geometric compression of invariant manifolds in neural networks

Matthieu Wyart, Mario Geiger, Leonardo Petrini

We study how neural networks compress uninformative input space in models where data lie in d dimensions, but the labels of which only vary within a linear manifold of dimension d(parallel to) < d. We show that for a one-hidden-layer network initialized wi ...

IOP PUBLISHING LTD2021

Finding symmetry breaking order parameters with Euclidean neural networks

Mario Geiger

Curie's principle states that "when effects show certain asymmetry, this asymmetry must be found in the causes that gave rise to them." We demonstrate that symmetry equivariant neural networks uphold Curie's principle and can be used to articulate many sym ...

AMER PHYSICAL SOC2021

Relative stability toward diffeomorphisms indicates performance in deep nets

Matthieu Wyart, Alessandro Favero, Mario Geiger, Leonardo Petrini

Understanding why deep nets can classify data in large dimensions remains a challenge. It has been proposed that they do so by becoming stable to diffeomorphisms, yet existing empirical measurements support that it is often not the case. We revisit this qu ...

2021

Landscape and training regimes in deep learning

Matthieu Wyart, Mario Geiger, Leonardo Petrini

Deep learning algorithms are responsible for a technological revolution in a variety oftasks including image recognition or Go playing. Yet, why they work is not understood.Ultimately, they manage to classify data lying in high dimension – a feat generical ...

2021

Loss landscape and symmetries in Neural Networks

Mario Geiger

Neural networks (NNs) have been very successful in a variety of tasks ranging from machine translation to image classification. Despite their success, the reasons for their performance are still not well-understood. This thesis explores two main themes: lo ...

EPFL2021

Asymptotic learning curves of kernel methods: empirical data versus teacher-student paradigm

Matthieu Wyart, Mario Geiger, Stefano Spigler

How many training data are needed to learn a supervised task? It is often observed that the generalization error decreases as n(-beta) where n is the number of training examples and beta is an exponent that depends on both data and algorithm. In this work ...

IOP PUBLISHING LTD2020

Disentangling feature and lazy training in deep neural networks

Matthieu Wyart, Mario Geiger, Stefano Spigler, Arthur Ulysse Jacot-Guillarmod, Arthur Jacot

Two distinct limits for deep learning have been derived as the network width h -> infinity, depending on how the weights of the last layer scale with h. In the neural tangent Kernel (NTK) limit, the dynamics becomes linear in the weights and is described b ...

IOP PUBLISHING LTD2020