Dataset Information

Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials.

ABSTRACT: Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the dynamics of individual atoms or small molecules in condensed phases, e.g. lithium ions in electrolytes, water molecules in membranes, molten atoms at interfaces, etc., which are difficult to understand due to the complexity of local environments. In this work, we develop graph dynamical networks, an unsupervised learning approach for understanding atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations. We show that important dynamical information, which would be difficult to obtain otherwise, can be learned for various multi-component amorphous material systems. With the large amounts of molecular dynamics data generated every day in nearly every aspect of materials design, this approach provides a broadly applicable, automated tool to understand atomic scale dynamics in material systems.

SUBMITTER: Xie T

PROVIDER: S-EPMC6573035 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials.

Xie Tian T France-Lanord Arthur A Wang Yanming Y Shao-Horn Yang Y Grossman Jeffrey C JC

Nature communications 20190617 1

Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the dynamics of individual atoms or small molecules in condensed phases, e.g. lithium ions in electrolytes, water molecules in membranes, molten atoms at interfaces, etc., which are difficult to understand due to the complexity of local environments. In this work, we ...[more]

PMID: 31209223

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Project description:Objective. Investigating neural population dynamics underlying behavior requires learning accurate models of the recorded spiking activity, which can be modeled with a Poisson observation distribution. Switching dynamical system models can offer both explanatory power and interpretability by piecing together successive regimes of simpler dynamics to capture more complex ones. However, in many cases, reliable regime labels are not available, thus demanding accurate unsupervised learning methods for Poisson observations. Existing learning methods, however, rely on inference of latent states in neural activity using the Laplace approximation, which may not capture the broader properties of densities and may lead to inaccurate learning. Thus, there is a need for new inference methods that can enable accurate model learning.Approach. To achieve accurate model learning, we derive a novel inference method based on deterministic sampling for Poisson observations called the Poisson Cubature Filter (PCF) and embed it in an unsupervised learning framework. This method takes a minimum mean squared error approach to estimation. Terms that are difficult to find analytically for Poisson observations are approximated in a novel way with deterministic sampling based on numerical integration and cubature rules.Main results. PCF enabled accurate unsupervised learning in both stationary and switching dynamical systems and largely outperformed prior Laplace approximation-based learning methods in both simulations and motor cortical spiking data recorded during a reaching task. These improvements were larger for smaller data sizes, showing that PCF-based learning was more data efficient and enabled more reliable regime identification. In experimental data and unsupervised with respect to behavior, PCF-based learning uncovered interpretable behavior-relevant regimes unlike prior learning methods.Significance. The developed unsupervised learning methods for switching dynamical systems can accurately uncover latent regimes and states in population spiking activity, with important applications in both basic neuroscience and neurotechnology.

Dataset Information

Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials.

Publications

Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials.

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