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Chemical machine learning with kernels: The key impact of loss functions

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Machine learning

Machine learning (ML) is an umbrella term for solving problems for which development of algorithms by human programmers would be cost-prohibitive, and instead the problems are solved by helping machines 'discover' their 'own' algorithms, without needing to be explicitly told what to do by any human-developed algorithms. Recently, generative artificial neural networks have been able to surpass results of many previous approaches.

Errors and residuals

In statistics and optimization, errors and residuals are two closely related and easily confused measures of the deviation of an observed value of an element of a statistical sample from its "true value" (not necessarily observable). The error of an observation is the deviation of the observed value from the true value of a quantity of interest (for example, a population mean). The residual is the difference between the observed value and the estimated value of the quantity of interest (for example, a sample mean).

Mean squared prediction error

In statistics the mean squared prediction error (MSPE), also known as mean squared error of the predictions, of a smoothing, curve fitting, or regression procedure is the expected value of the squared prediction errors (PE), the square difference between the fitted values implied by the predictive function and the values of the (unobservable) true value g. It is an inverse measure of the explanatory power of and can be used in the process of cross-validation of an estimated model.

Mean absolute error

In statistics, mean absolute error (MAE) is a measure of errors between paired observations expressing the same phenomenon. Examples of Y versus X include comparisons of predicted versus observed, subsequent time versus initial time, and one technique of measurement versus an alternative technique of measurement. MAE is calculated as the sum of absolute errors divided by the sample size: It is thus an arithmetic average of the absolute errors , where is the prediction and the true value.

Least absolute deviations

Least absolute deviations (LAD), also known as least absolute errors (LAE), least absolute residuals (LAR), or least absolute values (LAV), is a statistical optimality criterion and a statistical optimization technique based on minimizing the sum of absolute deviations (also sum of absolute residuals or sum of absolute errors) or the L1 norm of such values. It is analogous to the least squares technique, except that it is based on absolute values instead of squared values.

Prediction

A prediction (Latin præ-, "before," and dicere, "to say"), or forecast, is a statement about a future event or data. They are often, but not always, based upon experience or knowledge. There is no universal agreement about the exact difference from "estimation"; different authors and disciplines ascribe different connotations. Future events are necessarily uncertain, so guaranteed accurate information about the future is impossible. Prediction can be useful to assist in making plans about possible developments.

Loss function

In mathematical optimization and decision theory, a loss function or cost function (sometimes also called an error function) is a function that maps an event or values of one or more variables onto a real number intuitively representing some "cost" associated with the event. An optimization problem seeks to minimize a loss function. An objective function is either a loss function or its opposite (in specific domains, variously called a reward function, a profit function, a utility function, a fitness function, etc.

Mean percentage error

In statistics, the mean percentage error (MPE) is the computed average of percentage errors by which forecasts of a model differ from actual values of the quantity being forecast. The formula for the mean percentage error is: where at is the actual value of the quantity being forecast, ft is the forecast, and n is the number of different times for which the variable is forecast. Because actual rather than absolute values of the forecast errors are used in the formula, positive and negative forecast errors can offset each other; as a result the formula can be used as a measure of the bias in the forecasts.

Loss functions for classification

In machine learning and mathematical optimization, loss functions for classification are computationally feasible loss functions representing the price paid for inaccuracy of predictions in classification problems (problems of identifying which category a particular observation belongs to). Given as the space of all possible inputs (usually ), and as the set of labels (possible outputs), a typical goal of classification algorithms is to find a function which best predicts a label for a given input .

Computational chemistry

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.