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Lecture

Machine Learning Applications: Regression and Classification

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 machine learning applications in the modeling of materials and molecules, focusing on regression and classification tasks. The instructor discusses predicting atomization energies based on geometry, using large datasets and advanced theories like couple cluster theory. The lecture also covers the application of SVM for classifying molecules as active or inactive based on their proximity to receptors, showcasing the importance of feature selection and symmetry adaptation in building accurate models.

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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 (18)

Linear regression

In statistics, linear regression is a linear approach for modelling the relationship between a scalar response and one or more explanatory variables (also known as dependent and independent variables). The case of one explanatory variable is called simple linear regression; for more than one, the process is called multiple linear regression. This term is distinct from multivariate linear regression, where multiple correlated dependent variables are predicted, rather than a single scalar variable.

Segmented regression

Segmented regression, also known as piecewise regression or broken-stick regression, is a method in regression analysis in which the independent variable is partitioned into intervals and a separate line segment is fit to each interval. Segmented regression analysis can also be performed on multivariate data by partitioning the various independent variables. Segmented regression is useful when the independent variables, clustered into different groups, exhibit different relationships between the variables in these regions.

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.

Nonlinear regression

In statistics, nonlinear regression is a form of regression analysis in which observational data are modeled by a function which is a nonlinear combination of the model parameters and depends on one or more independent variables. The data are fitted by a method of successive approximations. In nonlinear regression, a statistical model of the form, relates a vector of independent variables, , and its associated observed dependent variables, . The function is nonlinear in the components of the vector of parameters , but otherwise arbitrary.

Deming regression

In statistics, Deming regression, named after W. Edwards Deming, is an errors-in-variables model which tries to find the line of best fit for a two-dimensional dataset. It differs from the simple linear regression in that it accounts for errors in observations on both the x- and the y- axis. It is a special case of total least squares, which allows for any number of predictors and a more complicated error structure.

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