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Lecture

Invariance Representations: Atomistic Machine Learning

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.

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Instructors (10)

Giuseppe Carleo is a computational quantum physicist, whose main focus is the development of advanced numerical algorithms tostudy challenging problems involving strongly interacting quantum systems.He is best known for the introduction of machine learning techniques to study both equilibrium and dynamical properties,based on a neural-network representations of quantum states, as well for the time-dependent variational Monte Carlo method.He earned a Ph.D. in Condensed Matter Theory from the International School for Advanced Studies (SISSA) in Italy in 2011.He held postdoctoral positions at the Institut d’Optique in France and ETH Zurich in Switzerland, where he alsoserved as a lecturer in computational quantum physics.In 2018, he joined the Flatiron Institute in New York City in 2018 at the Center for Computational Quantum Physics (CCQ), working as a Research Scientist and project leader, and also leading the development of the open-source project NetKet.Since September 2020 he is an assistant professor at EPFL, in Switzerland, leading the Computational Quantum Science Laboratory (CQSL).

Paolo De Los Rios

Paolo De Los Rios earned his master in Electronic Engineering at the Turin Institute of Technology (Politecnico di Torino) in May 1993. In November 1993 he moved to Trieste, Italy, to enter the PhD program in Theoretical Condensed Matter Theory at the International School for Advanced Studies (SISSA/ISAS) where he obtained the PhD degree in October 1996 for his work on the statistical physics of disordered systems. After a one year postdoc at the Max-Planck Institute for the Physics of Complex Systems in Dresden, Germany, in November 1997 he moved to the University of Fribourg, Switzerland, to join the group of Prof. Yi-Cheng Zhang. There he has worked on various applications of statistical physics to complex systems. In September 2000 he has been appointed Assistant Professor in Statistical Physics of Living Matter and Complex Systems at the Institute of Theoretical Physics of the University of Lausanne, Switzerland. Since April 2010 he is Associate Professor at the Institute of Theoretical Physics of the Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland.

Michele Ceriotti

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Related concepts (22)

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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