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Lecture

Chemical Environments: Representations and Correlations

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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 covers the representation of chemical environments using the Smooth Overlap of Atomic Positions (SOAP) kernel, which compares atomic densities based on relative positions of neighbors. It also discusses symmetrized density correlations and the use of tensor products to encode information. The lecture delves into the symmetries of atomic environments, the role of spherical harmonics, and the computation of invariant features. Additionally, it explores machine learning applications at the atomic scale, focusing on tensors and molecular polarizabilities.

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Instructors (10)

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

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.

Anne-Florence Raphaëlle Bitbol

Lenka Zdeborová

Lenka Zdeborová is a Professor of Physics and of Computer Science in École Polytechnique Fédérale de Lausanne where she leads the Statistical Physics of Computation Laboratory. She received a PhD in physics from University Paris-Sud and from Charles University in Prague in 2008. She spent two years in the Los Alamos National Laboratory as the Director's Postdoctoral Fellow. Between 2010 and 2020 she was a researcher at CNRS working in the Institute of Theoretical Physics in CEA Saclay, France. In 2014, she was awarded the CNRS bronze medal, in 2016 Philippe Meyer prize in theoretical physics and an ERC Starting Grant, in 2018 the Irène Joliot-Curie prize, in 2021 the Gibbs lectureship of AMS. She is an editorial board member for Journal of Physics A, Physical Review E, Physical Review X, SIMODS, Machine Learning: Science and Technology, and Information and Inference. Lenka's expertise is in applications of concepts from statistical physics, such as advanced mean field methods, replica method and related message-passing algorithms, to problems in machine learning, signal processing, inference and optimization. She enjoys erasing the boundaries between theoretical physics, mathematics and computer science.

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Related concepts (32)

Tensor

In mathematics, a tensor is an algebraic object that describes a multilinear relationship between sets of algebraic objects related to a vector space. Tensors may map between different objects such as vectors, scalars, and even other tensors. There are many types of tensors, including scalars and vectors (which are the simplest tensors), dual vectors, multilinear maps between vector spaces, and even some operations such as the dot product.

Tensor product

In mathematics, the tensor product of two vector spaces V and W (over the same field) is a vector space to which is associated a bilinear map that maps a pair to an element of denoted An element of the form is called the tensor product of v and w. An element of is a tensor, and the tensor product of two vectors is sometimes called an elementary tensor or a decomposable tensor. The elementary tensors span in the sense that every element of is a sum of elementary tensors.

Tensor (intrinsic definition)

In mathematics, the modern component-free approach to the theory of a tensor views a tensor as an abstract object, expressing some definite type of multilinear concept. Their properties can be derived from their definitions, as linear maps or more generally; and the rules for manipulations of tensors arise as an extension of linear algebra to multilinear algebra. In differential geometry an intrinsic geometric statement may be described by a tensor field on a manifold, and then doesn't need to make reference to coordinates at all.

Tensor contraction

In multilinear algebra, a tensor contraction is an operation on a tensor that arises from the natural pairing of a finite-dimensional vector space and its dual. In components, it is expressed as a sum of products of scalar components of the tensor(s) caused by applying the summation convention to a pair of dummy indices that are bound to each other in an expression. The contraction of a single mixed tensor occurs when a pair of literal indices (one a subscript, the other a superscript) of the tensor are set equal to each other and summed over.

Symmetric tensor

In mathematics, a symmetric tensor is a tensor that is invariant under a permutation of its vector arguments: for every permutation σ of the symbols {1, 2, ..., r}. Alternatively, a symmetric tensor of order r represented in coordinates as a quantity with r indices satisfies The space of symmetric tensors of order r on a finite-dimensional vector space V is naturally isomorphic to the dual of the space of homogeneous polynomials of degree r on V.

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