Lecture

Invariance Representations: Atomistic Machine Learning

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In course

PHYS-754: Lecture series on scientific machine learning

This lecture presents ongoing work on how scientific questions can be tackled using machine learning. Machine learning enables extracting knowledge from data computationally and in an automatized way. We will learn on examples how this is influencing the v ...

Description

This lecture explores invariance representations for atomistic machine learning, focusing on symmetry functions, permutation invariance, and translation invariance. It covers SOAP, FCHL, Wavelets, and other related concepts, discussing the projection of SO(3) invariant kets and higher-order angular correlations.

Instructors (10)

Anne-Clémence Corminboeuf

Teaching & PhD PhD Students Liam Oliver Marsh, Pratham Pushparaj Deshmukh, Roel Christiaan M Raike, Thanapat Worakul, Osvaldo Hernandez Cuellar, Juliette Veronique Schleicher, Yannick Calvino Alonso, Sara Bassetta, Yuri Cho, Kelian Dietmar Marc Gaedecke, Guoyuan Liu Past EPFL PhD Students Fabrice Avaltroni, Daniel Filipe Jana, Stephan Niklaus Steinmann, Jérôme Florian Gonthier, Riccardo Petraglia, Antonio Prlj, Laurent Alexis Clément Vannay, Alberto Fabrizio, Kun-Han Lin, Boodsarin Sawatlon, Raimon Fabreg

Philippe Schwaller

Michele Ceriotti

Michele Ceriotti received his Ph.D. in Physics from ETH Zürich in 2010. He spent three years in Oxford as a Junior Research Fellow at Merton College. Since 2013 he leads the laboratory for Computational Science and Modeling in the Institute of Materials at EPFL. His research revolves around the atomic-scale modelling of materials, based on the sampling of quantum and thermal fluctuations and on the use of machine learning to predict and rationalize structure-property relations. He has been awarded the IBM Research Forschungspreis in 2010, the Volker Heine Young Investigator Award in 2013, an ERC Starting Grant in 2016, and the IUPAP C10 Young Scientist Prize in 2018.

David Richard Harvey

Expertise CosmologyDark MatterGalaxy ClustersStrong Gravitational LensingWeak Gravitational Lensing I am an observational and theoretical astrophysicist at EPFL. My main area of research is dark matter and trying to understand its properties and dynamics. I love to use deep learning in my work and understand how fondation models and generative AI can help us understand the Universe. I am a member of Euclid and ARRAKIHS and the lead of the self interacting dark matter Key Project in Euclid. Outside of my r

Matthieu Wyart

Teaching & PhD Past EPFL PhD Students Riccardo Ravasio, Mario Geiger, Wencheng Ji, Leonardo Petrini, Umberto Maria Tomasini, Alessandro Favero Courses Systèmes complexes PHYS-343 This courses show how known (entropy, phase transitions) and new (glasses, percolation, avalanche-type response) physical concepts can be used in various fields (including Computer science, neuroscience, social sciences).

Official source

Related concepts (23)

Translational symmetry

In physics and mathematics, continuous translational symmetry is the invariance of a system of equations under any translation (without rotation). Discrete translational symmetry is invariant under discrete translation. Analogously, an operator A on functions is said to be translationally invariant with respect to a translation operator if the result after applying A doesn't change if the argument function is translated. More precisely it must hold that Laws of physics are translationally invariant under a spatial translation if they do not distinguish different points in space.

Symmetry

Symmetry () in everyday language refers to a sense of harmonious and beautiful proportion and balance. In mathematics, the term has a more precise definition and is usually used to refer to an object that is invariant under some transformations, such as translation, reflection, rotation, or scaling. Although these two meanings of the word can sometimes be told apart, they are intricately related, and hence are discussed together in this article.

Time translation symmetry

Time translation symmetry or temporal translation symmetry (TTS) is a mathematical transformation in physics that moves the times of events through a common interval. Time translation symmetry is the law that the laws of physics are unchanged (i.e. invariant) under such a transformation. Time translation symmetry is a rigorous way to formulate the idea that the laws of physics are the same throughout history. Time translation symmetry is closely connected, via the Noether theorem, to conservation of energy.

Symmetry in mathematics

Symmetry occurs not only in geometry, but also in other branches of mathematics. Symmetry is a type of invariance: the property that a mathematical object remains unchanged under a set of operations or transformations. Given a structured object X of any sort, a symmetry is a mapping of the object onto itself which preserves the structure. This can occur in many ways; for example, if X is a set with no additional structure, a symmetry is a bijective map from the set to itself, giving rise to permutation groups.

Symmetry group

In group theory, the symmetry group of a geometric object is the group of all transformations under which the object is invariant, endowed with the group operation of composition. Such a transformation is an invertible mapping of the ambient space which takes the object to itself, and which preserves all the relevant structure of the object. A frequent notation for the symmetry group of an object X is G = Sym(X). For an object in a metric space, its symmetries form a subgroup of the isometry group of the ambient space.

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