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Lecture

Protein Contact Prediction: Pseudolikelihoods and Potts Models

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 introduces the problem of predicting contacts in proteins based on coevolution of amino acids. It presents a new approach to Direct-Coupling Analysis (DCA) using Potts models. The Potts model is explained, along with the inverse Potts problem and the regularization techniques used to avoid overfitting. The lecture covers the pseudolikelihood method for maximizing the likelihood of the Potts model. Sequence reweighting and interaction scores are discussed, as well as the comparison between mean-field DCA and pseudolikelihood DCA. The lecture concludes with a comparison of different methods for contact prediction in proteins.

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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 (32)

Maximum likelihood estimation

In statistics, maximum likelihood estimation (MLE) is a method of estimating the parameters of an assumed probability distribution, given some observed data. This is achieved by maximizing a likelihood function so that, under the assumed statistical model, the observed data is most probable. The point in the parameter space that maximizes the likelihood function is called the maximum likelihood estimate. The logic of maximum likelihood is both intuitive and flexible, and as such the method has become a dominant means of statistical inference.

Likelihood function

In statistical inference, the likelihood function quantifies the plausibility of parameter values characterizing a statistical model in light of observed data. Its most typical usage is to compare possible parameter values (under a fixed set of observations and a particular model), where higher values of likelihood are preferred because they correspond to more probable parameter values.

Likelihood principle

In statistics, the likelihood principle is the proposition that, given a statistical model, all the evidence in a sample relevant to model parameters is contained in the likelihood function. A likelihood function arises from a probability density function considered as a function of its distributional parameterization argument.

Covariance matrix

In probability theory and statistics, a covariance matrix (also known as auto-covariance matrix, dispersion matrix, variance matrix, or variance–covariance matrix) is a square matrix giving the covariance between each pair of elements of a given random vector. Any covariance matrix is symmetric and positive semi-definite and its main diagonal contains variances (i.e., the covariance of each element with itself). Intuitively, the covariance matrix generalizes the notion of variance to multiple dimensions.

Likelihood-ratio test

In statistics, the likelihood-ratio test assesses the goodness of fit of two competing statistical models, specifically one found by maximization over the entire parameter space and another found after imposing some constraint, based on the ratio of their likelihoods. If the constraint (i.e., the null hypothesis) is supported by the observed data, the two likelihoods should not differ by more than sampling error. Thus the likelihood-ratio test tests whether this ratio is significantly different from one, or equivalently whether its natural logarithm is significantly different from zero.

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