[HTML][HTML] Predictive collective variable discovery with deep Bayesian models
M Schöberl, N Zabaras… - The Journal of chemical …, 2019 - pubs.aip.org
Extending spatio-temporal scale limitations of models for complex atomistic systems
considered in biochemistry and materials science necessitates the development of …
considered in biochemistry and materials science necessitates the development of …
Predictive coarse-graining
We propose a data-driven, coarse-graining formulation in the context of equilibrium
statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse …
statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse …
Incorporating physical constraints in a deep probabilistic machine learning framework for coarse-graining dynamical systems
Data-based discovery of effective, coarse-grained (CG) models of high-dimensional
dynamical systems presents a unique challenge in computational physics and particularly in …
dynamical systems presents a unique challenge in computational physics and particularly in …
[HTML][HTML] The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems
Using the probabilistic language of conditional expectations, we reformulate the force
matching method for coarse-graining of molecular systems as a projection onto spaces of …
matching method for coarse-graining of molecular systems as a projection onto spaces of …
Path-space variational inference for non-equilibrium coarse-grained systems
In this paper we discuss information-theoretic tools for obtaining optimized coarse-grained
molecular models for both equilibrium and non-equilibrium molecular simulations. The latter …
molecular models for both equilibrium and non-equilibrium molecular simulations. The latter …
Information-theoretic tools for parametrized coarse-graining of non-equilibrium extended systems
MA Katsoulakis, P Plecháč - The Journal of chemical physics, 2013 - pubs.aip.org
In this paper, we focus on the development of new methods suitable for efficient and reliable
coarse-graining of non-equilibrium molecular systems. In this context, we propose error …
coarse-graining of non-equilibrium molecular systems. In this context, we propose error …
Parameterization of coarse-grained molecular interactions through potential of mean force calculations and cluster expansion techniques
We present a systematic coarse-graining (CG) strategy for many particle molecular systems
based on cluster expansion techniques. We construct a hierarchy of coarse-grained …
based on cluster expansion techniques. We construct a hierarchy of coarse-grained …
Parametrizing coarse grained models for molecular systems at equilibrium
Hierarchical coarse graining of atomistic molecular systems at equilibrium has been an
intensive research topic over the last few decades. In this work we (a) review theoretical and …
intensive research topic over the last few decades. In this work we (a) review theoretical and …
Numerical and statistical methods for the coarse-graining of many-particle stochastic systems
In this article we discuss recent work on coarse-graining methods for microscopic stochastic
lattice systems. We emphasize the numerical analysis of the schemes, focusing on error …
lattice systems. We emphasize the numerical analysis of the schemes, focusing on error …
Coarse-graining schemes for stochastic lattice systems with short and long-range interactions
We develop coarse-graining schemes for stochastic many-particle microscopic models with
competing short-and long-range interactions on a $ d $-dimensional lattice. We focus on the …
competing short-and long-range interactions on a $ d $-dimensional lattice. We focus on the …