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We consider state-aggregation schemes for Markov chains from an information-theoretic perspective. Specifically, we consider aggregating the states of a Markov chain such that the mutual information of the aggregated states separated by T time steps is maximized. We show that for T = 1 this approach recovers the maximum-likelihood estimator of the degree-corrected stochastic block model as a particular case, thereby enabling us to explain certain features of the likelihood landscape of this popular generative network model from a dynamical lens. We further highlight how we can uncover coherent, long-range dynamical modules for which considering a time-scale T >> 1 is essential, using synthetic flows and real-world ocean currents, where we are able to recover the fundamental features of the surface currents of the oceans.
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Many real-world complex systems are well represented as multilayer networks; predicting interactions in those systems is one of the most pressing problems in predictive network science. To address this challenge, we introduce two stochastic block models for multilayer and temporal networks; one of them uses nodes as its fundamental unit, whereas the other focuses on links. We also develop scalable algorithms for inferring the parameters of these models. Because our models describe all layers simultaneously, our approach takes full advantage of the information contained in the whole network when making predictions about any particular layer. We illustrate the potential of our approach by analyzing two empirical datasets---a temporal network of email communications, and a network of drug interactions for treating different cancer types. We find that modeling all layers simultaneously does result, in general, in more accurate link prediction. However, the most predictive model depends on the dataset under consideration; whereas the node-based model is more appropriate for predicting drug interactions, the link-based model is more appropriate for predicting email communication.
The sensitivity of molecular dynamics on changes in the potential energy function plays an important role in understanding the dynamics and function of complex molecules.We present a method to obtain path ensemble averages of a perturbed dynamics from a set of paths generated by a reference dynamics. It is based on the concept of path probability measure and the Girsanov theorem, a result from stochastic analysis to estimate a change of measure of a path ensemble. Since Markov state models (MSM) of the molecular dynamics can be formulated as a combined phase-space and path ensemble average, the method can be extended toreweight MSMs by combining it with a reweighting of the Boltzmann distribution. We demonstrate how to efficiently implement the Girsanov reweighting in a molecular dynamics simulation program by calculating parts of the reweighting factor on the fly during the simulation, and we benchmark the method on test systems ranging from a two-dimensional diffusion process to an artificial many-body system and alanine dipeptide and valine dipeptide in implicit and explicit water. The method can be used to study the sensitivity of molecular dynamics on external perturbations as well as to reweight trajectories generated by enhanced sampling schemes to the original dynamics.
As new instances of nested organization --beyond ecological networks-- are discovered, scholars are debating around the co-existence of two apparently incompatible macroscale architectures: nestedness and modularity. The discussion is far from being solved, mainly for two reasons. First, nestedness and modularity appear to emerge from two contradictory dynamics, cooperation and competition. Second, existing methods to assess the presence of nestedness and modularity are flawed when it comes to the evaluation of concurrently nested and modular structures. In this work, we tackle the latter problem, presenting the concept of textit{in-block nestedness}, a structural property determining to what extent a network is composed of blocks whose internal connectivity exhibits nestedness. We then put forward a set of optimization methods that allow us to identify such organization successfully, both in synthetic and in a large number of real networks. These findings challenge our understanding of the topology of ecological and social systems, calling for new models to explain how such patterns emerge.
Many dynamical systems can be successfully analyzed by representing them as networks. Empirically measured networks and dynamic processes that take place in these situations show heterogeneous, non-Markovian, and intrinsically correlated topologies and dynamics. This makes their analysis particularly challenging. Randomized reference models (RRMs) have emerged as a general and versatile toolbox for studying such systems. Defined as random networks with given features constrained to match those of an input (empirical) network, they may for example be used to identify important features of empirical networks and their effects on dynamical processes unfolding in the network. RRMs are typically implemented as procedures that reshuffle an empirical network, making them very generally applicable. However, the effects of most shuffling procedures on network features remain poorly understood, rendering their use non-trivial and susceptible to misinterpretation. Here we propose a unified framework for classifying and understanding microcanonical RRMs (MRRMs) that sample networks with uniform probability. Focusing on temporal networks, we survey applications of MRRMs found in literature, and we use this framework to build a taxonomy of MRRMs that proposes a canonical naming convention, classifies them, and deduces their effects on a range of important network features. We furthermore show that certain classes of compatible MRRMs may be applied in sequential composition to generate new MRRMs from the existing ones surveyed in this article. We finally provide a tutorial showing how to apply a series of MRRMs to analyze how different network features affect a dynamic process in an empirical temporal network.
Markov state models (MSMs) have been successful in computing metastable states, slow relaxation timescales and associated structural changes, and stationary or kinetic experimental observables of complex molecules from large amounts of molecular dynamics simulation data. However, MSMs approximate the true dynamics by assuming a Markov chain on a clusters discretization of the state space. This approximation is difficult to make for high-dimensional biomolecular systems, and the quality and reproducibility of MSMs has therefore been limited. Here, we discard the assumption that dynamics are Markovian on the discrete clusters. Instead, we only assume that the full phase- space molecular dynamics is Markovian, and a projection of this full dynamics is observed on the discrete states, leading to the concept of Projected Markov Models (PMMs). Robust estimation methods for PMMs are not yet available, but we derive a practically feasible approximation via Hidden Markov Models (HMMs). It is shown how various molecular observables of interest that are often computed from MSMs can be computed from HMMs / PMMs. The new framework is applicable to both, simulation and single-molecule experimental data. We demonstrate its versatility by applications to educative model systems, an 1 ms Anton MD simulation of the BPTI protein, and an optical tweezer force probe trajectory of an RNA hairpin.
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