Publication

Metric learning for kernel ridge regression: assessment of molecular similarity

Related concepts (36)

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Convolutional neural network

Convolutional neural network (CNN) is a regularized type of feed-forward neural network that learns feature engineering by itself via filters (or kernel) optimization. Vanishing gradients and exploding gradients, seen during backpropagation in earlier neural networks, are prevented by using regularized weights over fewer connections. For example, for each neuron in the fully-connected layer 10,000 weights would be required for processing an image sized 100 × 100 pixels.

Similarity measure

In statistics and related fields, a similarity measure or similarity function or similarity metric is a real-valued function that quantifies the similarity between two objects. Although no single definition of a similarity exists, usually such measures are in some sense the inverse of distance metrics: they take on large values for similar objects and either zero or a negative value for very dissimilar objects. Though, in more broad terms, a similarity function may also satisfy metric axioms.

Taxicab geometry

A taxicab geometry or a Manhattan geometry is a geometry whose usual distance function or metric of Euclidean geometry is replaced by a new metric in which the distance between two points is the sum of the absolute differences of their Cartesian coordinates. The taxicab metric is also known as rectilinear distance, L1 distance, L1 distance or norm (see Lp space), snake distance, city block distance, Manhattan distance or Manhattan length.

Molecular orbital

In chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.

Cluster analysis

Cluster analysis or clustering is the task of grouping a set of objects in such a way that objects in the same group (called a cluster) are more similar (in some sense) to each other than to those in other groups (clusters). It is a main task of exploratory data analysis, and a common technique for statistical data analysis, used in many fields, including pattern recognition, , information retrieval, bioinformatics, data compression, computer graphics and machine learning.

String metric

In mathematics and computer science, a string metric (also known as a string similarity metric or string distance function) is a metric that measures distance ("inverse similarity") between two text strings for approximate string matching or comparison and in fuzzy string searching. A requirement for a string metric (e.g. in contrast to string matching) is fulfillment of the triangle inequality. For example, the strings "Sam" and "Samuel" can be considered to be close.

Chebyshev distance

In mathematics, Chebyshev distance (or Tchebychev distance), maximum metric, or L∞ metric is a metric defined on a vector space where the distance between two vectors is the greatest of their differences along any coordinate dimension. It is named after Pafnuty Chebyshev. It is also known as chessboard distance, since in the game of chess the minimum number of moves needed by a king to go from one square on a chessboard to another equals the Chebyshev distance between the centers of the squares, if the squares have side length one, as represented in 2-D spatial coordinates with axes aligned to the edges of the board.

Nonparametric regression

Nonparametric regression is a category of regression analysis in which the predictor does not take a predetermined form but is constructed according to information derived from the data. That is, no parametric form is assumed for the relationship between predictors and dependent variable. Nonparametric regression requires larger sample sizes than regression based on parametric models because the data must supply the model structure as well as the model estimates.

Computer vision

Computer vision tasks include methods for , , and understanding digital images, and extraction of high-dimensional data from the real world in order to produce numerical or symbolic information, e.g. in the forms of decisions. Understanding in this context means the transformation of visual images (the input to the retina in the human analog) into descriptions of the world that make sense to thought processes and can elicit appropriate action.

Gaussian process

In probability theory and statistics, a Gaussian process is a stochastic process (a collection of random variables indexed by time or space), such that every finite collection of those random variables has a multivariate normal distribution, i.e. every finite linear combination of them is normally distributed. The distribution of a Gaussian process is the joint distribution of all those (infinitely many) random variables, and as such, it is a distribution over functions with a continuous domain, e.g.