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Lecture

Equivariant Structural Representations

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 covers the mathematical foundations of atomistic machine learning, focusing on equivariant structural representations. It discusses the construction of λ-SOAP kernels, regression on spherical components, and the importance of representing target properties in the spherical basis. The instructor presents the concept of invariant and covariant structural representations, emphasizing the need for equivariance. Various papers in the field are referenced to illustrate the practical applications of these concepts.

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Instructors (10)

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.

Anne-Clémence Corminboeuf

David Richard Harvey

Alexander Mathis

Alexander studied pure mathematics with a minor in logic and theory of science at the Ludwig Maximilians University in Munich. For his PhD also at LMU, he worked on optimal coding approaches to elucidate the properties of grid cells. As a postdoctoral fellow with Prof. Venkatesh N. Murthy at Harvard University and Prof. Matthias Bethge at Tuebingen AI, he decided to study olfactory behaviors such as odor-guided navigation, social behaviors and the cocktail party problem in mice. During this time, he increasingly got interested sensorimotor behaviors beyond olfaction and started working on proprioception, motor adaption, as well as computer vision tools for measuring animal behavior. In his group, he is interested in elucidating how the brain gives rise to adaptive behavior. One of the major goals is to synthesize large datasets into computationally useful information. For those purposes, he develops algorithms and systems to analyze animal behavior (e.g. DeepLabCut), neural data, as well as creates experimentally testable computational models.

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Related concepts (32)

Spherical harmonics

In mathematics and physical science, spherical harmonics are special functions defined on the surface of a sphere. They are often employed in solving partial differential equations in many scientific fields. Since the spherical harmonics form a complete set of orthogonal functions and thus an orthonormal basis, each function defined on the surface of a sphere can be written as a sum of these spherical harmonics. This is similar to periodic functions defined on a circle that can be expressed as a sum of circular functions (sines and cosines) via Fourier series.

Spherical basis

In pure and applied mathematics, particularly quantum mechanics and computer graphics and their applications, a spherical basis is the basis used to express spherical tensors. The spherical basis closely relates to the description of angular momentum in quantum mechanics and spherical harmonic functions. While spherical polar coordinates are one orthogonal coordinate system for expressing vectors and tensors using polar and azimuthal angles and radial distance, the spherical basis are constructed from the standard basis and use complex numbers.

Spin-weighted spherical harmonics

In special functions, a topic in mathematics, spin-weighted spherical harmonics are generalizations of the standard spherical harmonics and—like the usual spherical harmonics—are functions on the sphere. Unlike ordinary spherical harmonics, the spin-weighted harmonics are U(1) gauge fields rather than scalar fields: mathematically, they take values in a complex line bundle. The spin-weighted harmonics are organized by degree l, just like ordinary spherical harmonics, but have an additional spin weight s that reflects the additional U(1) symmetry.

Regression analysis

In statistical modeling, regression analysis is a set of statistical processes for estimating the relationships between a dependent variable (often called the 'outcome' or 'response' variable, or a 'label' in machine learning parlance) and one or more independent variables (often called 'predictors', 'covariates', 'explanatory variables' or 'features'). The most common form of regression analysis is linear regression, in which one finds the line (or a more complex linear combination) that most closely fits the data according to a specific mathematical criterion.

Nonparametric regression

Nonparametric regression is a category of regression analysis in which the predictor does not take a predetermined form but is constructed according to information derived from the data. That is, no parametric form is assumed for the relationship between predictors and dependent variable. Nonparametric regression requires larger sample sizes than regression based on parametric models because the data must supply the model structure as well as the model estimates.

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