Bayesian Inference for Molecular Simulations

Description

This lecture by the instructor focuses on the application of Bayesian Inference for Molecular Simulations, specifically in the context of water transport in carbon nanotubes. The content covers the use of data as models, hierarchical Bayesian inference, and model selection for coarse-grained water models. Various water models and their structures are discussed, along with the challenges and benefits of Bayesian inference compared to machine learning. The lecture emphasizes the importance of incorporating prior knowledge, quantifying uncertainty, and addressing ill-posed problems in computational modeling.

Official source

https://mediaspace.epfl.ch/media/0_lgsydrpp

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Bayesian inference (ˈbeɪziən or ˈbeɪʒən ) is a method of statistical inference in which Bayes' theorem is used to update the probability for a hypothesis as more evidence or information becomes available. Bayesian inference is an important technique in statistics, and especially in mathematical statistics. Bayesian updating is particularly important in the dynamic analysis of a sequence of data. Bayesian inference has found application in a wide range of activities, including science, engineering, philosophy, medicine, sport, and law.

Bayesian statistics

Bayesian statistics (ˈbeɪziən or ˈbeɪʒən ) is a theory in the field of statistics based on the Bayesian interpretation of probability where probability expresses a degree of belief in an event. The degree of belief may be based on prior knowledge about the event, such as the results of previous experiments, or on personal beliefs about the event. This differs from a number of other interpretations of probability, such as the frequentist interpretation that views probability as the limit of the relative frequency of an event after many trials.

Data

In common usage and statistics, data (USˈdætə; UKˈdeɪtə) is a collection of discrete or continuous values that convey information, describing the quantity, quality, fact, statistics, other basic units of meaning, or simply sequences of symbols that may be further interpreted formally. A datum is an individual value in a collection of data. Data is usually organized into structures such as tables that provide additional context and meaning, and which may themselves be used as data in larger structures.

Big data

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Bayesian probability

Bayesian probability (ˈbeɪziən or ˈbeɪʒən ) is an interpretation of the concept of probability, in which, instead of frequency or propensity of some phenomenon, probability is interpreted as reasonable expectation representing a state of knowledge or as quantification of a personal belief. The Bayesian interpretation of probability can be seen as an extension of propositional logic that enables reasoning with hypotheses; that is, with propositions whose truth or falsity is unknown.