Publication

Kernel Methods and Similarity Learning Applied in Computational Chemistry

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.

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.

Deep learning

Deep learning is part of a broader family of machine learning methods, which is based on artificial neural networks with representation learning. The adjective "deep" in deep learning refers to the use of multiple layers in the network. Methods used can be either supervised, semi-supervised or unsupervised.

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.

Chemical bond

A chemical bond is a lasting attraction between atoms or ions that enables the formation of molecules, crystals, and other structures. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds, or through the sharing of electrons as in covalent bonds. The strength of chemical bonds varies considerably; there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force, and hydrogen bonding.

Regularized least squares

Regularized least squares (RLS) is a family of methods for solving the least-squares problem while using regularization to further constrain the resulting solution. RLS is used for two main reasons. The first comes up when the number of variables in the linear system exceeds the number of observations. In such settings, the ordinary least-squares problem is ill-posed and is therefore impossible to fit because the associated optimization problem has infinitely many solutions.

Statistical classification

In statistics, classification is the problem of identifying which of a set of categories (sub-populations) an observation (or observations) belongs to. Examples are assigning a given email to the "spam" or "non-spam" class, and assigning a diagnosis to a given patient based on observed characteristics of the patient (sex, blood pressure, presence or absence of certain symptoms, etc.). Often, the individual observations are analyzed into a set of quantifiable properties, known variously as explanatory variables or features.

Artificial neural network

Artificial neural networks (ANNs, also shortened to neural networks (NNs) or neural nets) are a branch of machine learning models that are built using principles of neuronal organization discovered by connectionism in the biological neural networks constituting animal brains. An ANN is based on a collection of connected units or nodes called artificial neurons, which loosely model the neurons in a biological brain. Each connection, like the synapses in a biological brain, can transmit a signal to other neurons.

Kernel smoother

A kernel smoother is a statistical technique to estimate a real valued function as the weighted average of neighboring observed data. The weight is defined by the kernel, such that closer points are given higher weights. The estimated function is smooth, and the level of smoothness is set by a single parameter. Kernel smoothing is a type of weighted moving average. Let be a kernel defined by where: is the Euclidean norm is a parameter (kernel radius) D(t) is typically a positive real valued function, whose value is decreasing (or not increasing) for the increasing distance between the X and X0.

Kernel (operating system)

The kernel is a computer program at the core of a computer's operating system and generally has complete control over everything in the system. It is the portion of the operating system code that is always resident in memory and facilitates interactions between hardware and software components. A full kernel controls all hardware resources (e.g. I/O, memory, cryptography) via device drivers, arbitrates conflicts between processes concerning such resources, and optimizes the utilization of common resources e.

Polynomial kernel

In machine learning, the polynomial kernel is a kernel function commonly used with support vector machines (SVMs) and other kernelized models, that represents the similarity of vectors (training samples) in a feature space over polynomials of the original variables, allowing learning of non-linear models. Intuitively, the polynomial kernel looks not only at the given features of input samples to determine their similarity, but also combinations of these. In the context of regression analysis, such combinations are known as interaction features.