Lecture

Machine Learning in Molecular Dynamics

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Description

This lecture explores the application of machine learning in molecular dynamics simulations, focusing on the curse of dimensionality in solving the Schrödinger equation numerically. It discusses the unreasonable effectiveness of machine learning in various tasks and the ABC of neural network representation and training. The lecture delves into the approximation power of neural networks, global convergence, dynamical Universal Approximation Theorem, and force-field estimation. It also covers free energy calculations, Boltzmann sampling using deep learning, and concludes by highlighting the potential of machine learning to revolutionize molecular dynamics simulations.

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Related concepts (32)

Recurrent neural network

A recurrent neural network (RNN) is one of the two broad types of artificial neural network, characterized by direction of the flow of information between its layers. In contrast to uni-directional feedforward neural network, it is a bi-directional artificial neural network, meaning that it allows the output from some nodes to affect subsequent input to the same nodes. Their ability to use internal state (memory) to process arbitrary sequences of inputs makes them applicable to tasks such as unsegmented, connected handwriting recognition or speech recognition.

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.

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.

Neural network

A neural network can refer to a neural circuit of biological neurons (sometimes also called a biological neural network), a network of artificial neurons or nodes in the case of an artificial neural network. Artificial neural networks are used for solving artificial intelligence (AI) problems; they model connections of biological neurons as weights between nodes. A positive weight reflects an excitatory connection, while negative values mean inhibitory connections. All inputs are modified by a weight and summed.

Boltzmann machine

A Boltzmann machine (also called Sherrington–Kirkpatrick model with external field or stochastic Ising–Lenz–Little model) is a stochastic spin-glass model with an external field, i.e., a Sherrington–Kirkpatrick model, that is a stochastic Ising model. It is a statistical physics technique applied in the context of cognitive science. It is also classified as a Markov random field. Boltzmann machines are theoretically intriguing because of the locality and Hebbian nature of their training algorithm (being trained by Hebb's rule), and because of their parallelism and the resemblance of their dynamics to simple physical processes.

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