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Lecture

Atomic Descriptors: Symmetry and Locality

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 delves into the concept of atomic descriptors, focusing on the family of descriptors for specific body orders. The instructor explains the practical computation of correlations between atomic environments, emphasizing the importance of symmetry and locality in describing molecular structures. The lecture covers the construction of similarity kernels, the use of spherical harmonics as a basis for expanding properties, and the challenges of incorporating electrostatics in machine learning models for chemistry. The instructor showcases how the general framework of building correlation functions can be applied to various scientific domains, highlighting the synergy between physics principles and data-driven modeling.

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Instructors (10)

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.

Philippe Schwaller

Matthieu Wyart

Giuseppe Carleo

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

Official source

Related concepts (32)

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.

Scientific Revolution

The Scientific Revolution was a series of events that marked the emergence of modern science during the early modern period, when developments in mathematics, physics, astronomy, biology (including human anatomy) and chemistry transformed the views of society about nature. The Scientific Revolution took place in Europe in the second half of the Renaissance period, with the 1543 Nicolaus Copernicus publication De revolutionibus orbium coelestium (On the Revolutions of the Heavenly Spheres) often cited as its beginning.

Scientific method

The scientific method is an empirical method for acquiring knowledge that has characterized the development of science since at least the 17th century (with notable practitioners in previous centuries; see the article history of scientific method for additional detail.) It involves careful observation, applying rigorous skepticism about what is observed, given that cognitive assumptions can distort how one interprets the observation.

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.

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.

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