A self-learning algorithm for biased molecular dynamics.

A self-learning algorithm for biased molecular dynamics.

A new self-learning algorithm for accelerated dynamics, reconnaissance metadynamics, is proposed that is able to work with a very large number of collective coordinates. Acceleration of the dynamics is achieved by constructing a bias potential in terms of a patchwork of one-dimensional, locally vali...

Disgrifiad llawn

Manylion Llyfryddiaeth
Prif Awduron:	Tribello, G, Ceriotti, M, Parrinello, M
Fformat:	Journal article
Iaith:	English
Cyhoeddwyd:	2010

Eitemau Tebyg

Using sketch-map coordinates to analyze and bias molecular dynamics simulations.
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From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map.
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Demonstrating the Transferability and the Descriptive Power of Sketch-Map
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From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map.
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Langevin equation with colored noise for constant-temperature molecular dynamics simulations.
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Efficient stochastic thermostatting of path integral molecular dynamics.
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The δ-thermostat: Selective normal-modes excitation by colored-noise Langevin dynamics
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Colored-noise thermostats à la carte
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Nuclear quantum effects in solids using a colored-noise thermostat.
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A hybrid approach to Fermi operator expansion
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Conjugate gradient heat bath for ill-conditioned actions.
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Conjugate gradient heat bath for ill-conditioned actions
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An efficient and accurate decomposition of the Fermi operator.
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Static disorder and structural correlations in the low temperature phase of lithium imide
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How to remove the spurious resonances from ring polymer molecular dynamics
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Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond
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Evaluating functions of positive-definite matrices using colored noise thermostats
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Nuclear quantum effects in ab initio dynamics: theory and experiments for lithium imide
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The role of quantum effects on structural and electronic fluctuations in neat and charged water.
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Nuclear quantum effects and hydrogen bond fluctuations in water.
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i-PI: A Python interface for ab initio path integral molecular dynamics simulations
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First-principles study of the high-temperature phase of Li2NH
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The fuzzy quantum proton in the hydrogen chloride hydrates.
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Self-Confirming Biased Beliefs in Organizational “Learning by Doing”
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Chemical shifts in molecular solids by machine learning
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A Genealogical Approach to Algorithmic Bias
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UnBias: emancipating users against algorithmic biases for a trusted digital economy
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A Combined Effect of Self and Reward: Relationship of Self- and Reward-Bias on Associative Learning
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Social inference and social anxiety: evidence of a fear-congruent self-referential learning bias.
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Active learning with human heuristics: an algorithm robust to labeling bias
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Understanding Bias and Variance of Learning-to-Rank Algorithms: An Empirical Framework
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Evolution and impact of bias in human and machine learning algorithm interaction.
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