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Metric learning for kernel ridge regression: assessment of molecular similarity

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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.

Feature (machine learning)

In machine learning and pattern recognition, a feature is an individual measurable property or characteristic of a phenomenon. Choosing informative, discriminating and independent features is a crucial element of effective algorithms in pattern recognition, classification and regression. Features are usually numeric, but structural features such as strings and graphs are used in syntactic pattern recognition. The concept of "feature" is related to that of explanatory variable used in statistical techniques such as linear regression.

Feature selection

Feature selection is the process of selecting a subset of relevant features (variables, predictors) for use in model construction. Stylometry and DNA microarray analysis are two cases where feature selection is used. It should be distinguished from feature extraction. Feature selection techniques are used for several reasons: simplification of models to make them easier to interpret by researchers/users, shorter training times, to avoid the curse of dimensionality, improve data's compatibility with a learning model class, encode inherent symmetries present in the input space.

Dimensionality reduction

Dimensionality reduction, or dimension reduction, is the transformation of data from a high-dimensional space into a low-dimensional space so that the low-dimensional representation retains some meaningful properties of the original data, ideally close to its intrinsic dimension. Working in high-dimensional spaces can be undesirable for many reasons; raw data are often sparse as a consequence of the curse of dimensionality, and analyzing the data is usually computationally intractable (hard to control or deal with).

Support vector machine

In machine learning, support vector machines (SVMs, also support vector networks) are supervised learning models with associated learning algorithms that analyze data for classification and regression analysis. Developed at AT&T Bell Laboratories by Vladimir Vapnik with colleagues (Boser et al., 1992, Guyon et al., 1993, Cortes and Vapnik, 1995, Vapnik et al., 1997) SVMs are one of the most robust prediction methods, being based on statistical learning frameworks or VC theory proposed by Vapnik (1982, 1995) and Chervonenkis (1974).

Kernel regression

In statistics, kernel regression is a non-parametric technique to estimate the conditional expectation of a random variable. The objective is to find a non-linear relation between a pair of random variables X and Y. In any nonparametric regression, the conditional expectation of a variable relative to a variable may be written: where is an unknown function. Nadaraya and Watson, both in 1964, proposed to estimate as a locally weighted average, using a kernel as a weighting function.

Feature learning

In machine learning, feature learning or representation learning is a set of techniques that allows a system to automatically discover the representations needed for feature detection or classification from raw data. This replaces manual feature engineering and allows a machine to both learn the features and use them to perform a specific task. Feature learning is motivated by the fact that machine learning tasks such as classification often require input that is mathematically and computationally convenient to process.

Feature (computer vision)

In computer vision and , a feature is a piece of information about the content of an image; typically about whether a certain region of the image has certain properties. Features may be specific structures in the image such as points, edges or objects. Features may also be the result of a general neighborhood operation or feature detection applied to the image. Other examples of features are related to motion in image sequences, or to shapes defined in terms of curves or boundaries between different image regions.

Feature engineering

Feature engineering or feature extraction or feature discovery is the process of extracting features (characteristics, properties, attributes) from raw data. Due to deep learning networks, such as convolutional neural networks, that are able to learn it by itself, domain-specific- based feature engineering has become obsolete for vision and speech processing.

Meta-learning (computer science)

Meta learning is a subfield of machine learning where automatic learning algorithms are applied to metadata about machine learning experiments. As of 2017, the term had not found a standard interpretation, however the main goal is to use such metadata to understand how automatic learning can become flexible in solving learning problems, hence to improve the performance of existing learning algorithms or to learn (induce) the learning algorithm itself, hence the alternative term learning to learn.