Congruity of genomic and epidemiological data in modelling of local cholera outbreaks.

Cholera continues to be a global health threat. Understanding how cholera spreads between locations is fundamental to the rational, evidence-based design of intervention and control efforts. Traditionally, cholera transmission models have used cholera case-count data. More recently, whole-genome sequence data have qualitatively described cholera transmission. Integrating these data streams may provide much more accurate models of cholera spread; however, no systematic analyses have been performed so far to compare traditional case-count models to the phylodynamic models from genomic data for cholera transmission. Here, we use high-fidelity case-count and whole-genome sequencing data from the 1991 to 1998 cholera epidemic in Argentina to directly compare the epidemiological model parameters estimated from these two data sources. We find that phylodynamic methods applied to cholera genomics data provide comparable estimates that are in line with established methods. Our methodology represents a critical step in building a framework for integrating case-count and genomic data sources for cholera epidemiology and other bacterial pathogens.

Optimal deployment of resources for maximizing impact in spreading processes.

The effective use of limited resources for controlling spreading processes on networks is of prime significance in diverse contexts, ranging from the identification of "influential spreaders" for maximizing information dissemination and targeted interventions in regulatory networks, to the development of mitigation policies for infectious diseases and financial contagion in economic systems. Solutions for these optimization tasks that are based purely on topological arguments are not fully satisfactory; in realistic settings, the problem is often characterized by heterogeneous interactions and requires interventions in a dynamic fashion over a finite time window via a restricted set of controllable nodes. The optimal distribution of available resources hence results from an interplay between network topology and spreading dynamics. We show how these problems can be addressed as particular instances of a universal analytical framework based on a scalable dynamic message-passing approach and demonstrate the efficacy of the method on a variety of real-world examples.

Optimal structure and parameter learning of Ising models.

Reconstruction of the structure and parameters of an Ising model from binary samples is a problem of practical importance in a variety of disciplines, ranging from statistical physics and computational biology to image processing and machine learning. The focus of the research community shifted toward developing universal reconstruction algorithms that are both computationally efficient and require the minimal amount of expensive data. We introduce a new method, interaction screening, which accurately estimates model parameters using local optimization problems. The algorithm provably achieves perfect graph structure recovery with an information-theoretically optimal number of samples, notably in the low-temperature regime, which is known to be the hardest for learning. The efficacy of interaction screening is assessed through extensive numerical tests on synthetic Ising models of various topologies with different types of interactions, as well as on real data produced by a D-Wave quantum computer. This study shows that the interaction screening method is an exact, tractable, and optimal technique that universally solves the inverse Ising problem.

Discovering a Transferable Charge Assignment Model Using Machine Learning.

Partial atomic charge assignment is of immense practical value to force field parametrization, molecular docking, and cheminformatics. Machine learning has emerged as a powerful tool for modeling chemistry at unprecedented computational speeds given accurate reference data. However, certain tasks, such as charge assignment, do not have a unique solution. Herein, we use a machine learning algorithm to discover a new charge assignment model by learning to replicate molecular dipole moments across a large, diverse set of nonequilibrium conformations of molecules containing C, H, N, and O atoms. The new model, called Affordable Charge Assignment (ACA), is computationally inexpensive and predicts dipoles of out-of-sample molecules accurately. Furthermore, dipole-inferred ACA charges are transferable to dipole and even quadrupole moments of much larger molecules than those used for training. We apply ACA to dynamical trajectories of biomolecules and produce their infrared spectra. Additionally, we find that ACA assigns similar charges to Charge Model 5 but with greatly reduced computational cost.

Dynamic message-passing equations for models with unidirectional dynamics.

Understanding and quantifying the dynamics of disordered out-of-equilibrium models is an important problem in many branches of science. Using the dynamic cavity method on time trajectories, we construct a general procedure for deriving the dynamic message-passing equations for a large class of models with unidirectional dynamics, which includes the zero-temperature random-field Ising model, the susceptible-infected-recovered model, and rumor spreading models. We show that unidirectionality of the dynamics is the key ingredient that makes the problem solvable. These equations are applicable to single instances of the corresponding problems with arbitrary initial conditions and are asymptotically exact for problems defined on locally treelike graphs. When applied to real-world networks, they generically provide a good analytic approximation of the real dynamics.

Inferring the origin of an epidemic with a dynamic message-passing algorithm.

We study the problem of estimating the origin of an epidemic outbreak: given a contact network and a snapshot of epidemic spread at a certain time, determine the infection source. This problem is important in different contexts of computer or social networks. Assuming that the epidemic spread follows the usual susceptible-infected-recovered model, we introduce an inference algorithm based on dynamic message-passing equations and we show that it leads to significant improvement of performance compared to existing approaches. Importantly, this algorithm remains efficient in the case where the snapshot sees only a part of the network.

Phase transition in random planar diagrams and RNA-type matching.

We study the planar matching problem, defined by a symmetric random matrix with independent identically distributed entries, taking values zero and one. We show that the existence of a perfect planar matching structure is possible only above a certain critical density, p(c), of allowed contacts (i.e., of ones). Using a formulation of the problem in terms of Dyck paths and a matrix model of planar contact structures, we provide an analytical estimation for the value of the transition point, p(c), in the thermodynamic limit. This estimation is close to the critical value, p(c)≈0.379, obtained in numerical simulations based on an exact dynamical programming algorithm. We characterize the corresponding critical behavior of the model and discuss the relation of the perfect-imperfect matching transition to the known molten-glass transition in the context of random RNA secondary structure formation. In particular, we provide strong evidence supporting the conjecture that the molten-glass transition at T=0 occurs at p(c).