arXiv subjects

David A. Sivak

Publications and source records attributed to David A. Sivak.

At least 55 records · Page 3Linked to original sources

arXiv2021

Steps minimize dissipation in rapidly driven stochastic systems

Micro- and nano-scale systems driven by rapid changes in control parameters (control protocols) dissipate significant energy. In the fast-protocol limit, we find that protocols that minimize dissipation at fixed duration are universally given by a two-step process, jumping to and from a point that balances jump size with fast relaxation. Jump protocols could be exploited by molecular machines or thermodynamic computing to improve energetic efficiency, and implemented in nonequilibrium free-energy estimation to improve accuracy.

cond-mat.stat-mech↗

arXiv2021

Skewed Thermodynamic Geometry and Optimal Free Energy Estimation

Free energy differences are a central quantity of interest in physics, chemistry, and biology. We develop design principles that improve the precision and accuracy of free energy estimators, which has potential applications to screening for targeted drug discovery. Specifically, by exploiting the connection between the work statistics of time-reversed protocol pairs, we develop near-equilibrium approximations for moments of the excess work and analyze the dominant contributions to the precision and accuracy of standard nonequilibrium free-energy estimators. Within linear response, minimum-dissipation protocols follow geodesics of the Riemannian metric induced by the Stokes' friction tensor. We find the next-order contribution arises from the rank-3 supra-Stokes' tensor that skews the geometric structure such that minimum-dissipation protocols follow geodesics of a generalized cubic Finsler metric. Thus, near equilibrium the supra-Stokes' tensor determines the leading-order contribution to the bias of bidirectional free-energy estimators.

cond-mat.stat-mech↗

arXiv2020

Maximizing power and velocity of an information engine

Information-driven engines that rectify thermal fluctuations are a modern realization of the Maxwell-demon thought experiment. We introduce a simple design based on a heavy colloidal particle, held by an optical trap and immersed in water. Using a carefully designed feedback loop, our experimental realization of an "information ratchet" takes advantage of favorable "up" fluctuations to lift a weight against gravity, storing potential energy without doing external work. By optimizing the ratchet design for performance via a simple theory, we find that the rate of work storage and velocity of directed motion is limited only by the physical parameters of the engine: the size of the particle, stiffness of the ratchet spring, friction produced by the motion, and temperature of the surrounding medium. Notably, because performance saturates with increasing frequency of observations, the measurement process is not a limiting factor. The extracted power and velocity are at least an order of magnitude higher than in previously reported engines.

cond-mat.stat-mech↗

arXiv2020

Nonequilibrium Energy Transduction in Stochastic Strongly Coupled Rotary Motors

Living systems at the molecular scale are composed of many constituents with strong and heterogeneous interactions, operating far from equilibrium, and subject to strong fluctuations. These conditions pose significant challenges to efficient, precise, and rapid free energy transduction, yet nature has evolved numerous molecular machines that do just this. Using a simple model of the ingenious rotary machine FoF1-ATP synthase, we investigate the interplay between nonequilibrium driving forces, thermal fluctuations, and interactions between strongly coupled subsystems. This model reveals design principles for effective free energy transduction. Most notably, while tight coupling is intuitively appealing, we find that output power is maximized at intermediate-strength coupling, which permits lubrication by stochastic fluctuations with only minimal slippage.

cond-mat.stat-mech↗

arXiv2020

Apparent superballistic dynamics in one-dimensional random walks with biased detachment

The mean-squared displacement (MSD) is an averaged quantity widely used to assess anomalous diffusion. In many cases, such as molecular motors with finite processivity, dynamics of the system of interest produce trajectories of varying duration. Here we explore the effects of finite processivity on different measures of the MSD. We do so by investigating a deceptively simple dynamical system: a one-dimensional random walk (with equidistant jump lengths, symmetric move probabilities, and constant step duration) with an origin-directed detachment bias. By tuning the time dependence of the detachment bias, we find through analytical calculations and trajectory simulations that the system can exhibit a broad range of anomalous diffusion, extending beyond conventional diffusion to superdiffusion and even superballistic motion. We analytically determine that protocols with a time-increasing detachment lead to an ensemble-averaged velocity increasing in time, thereby providing the effective acceleration that is required to push the system above the ballistic threshold. MSD analysis of burnt-bridges ratchets similarly reveals superballistic behavior. Because superdiffusive MSDs are often used to infer biased, motor-like dynamics, these findings provide a cautionary tale for dynamical interpretation.

cond-mat.stat-mech↗

arXiv2020

Modeling work-speed-accuracy trade-offs in a stochastic rotary machine

Molecular machines are stochastic systems that catalyze the energetic processes keeping living cells alive and structured. Inspired by the examples of F1-ATP synthase and the bacterial flagellum, we present a minimal model of an externally driven stochastic rotary machine. We explore the trade-offs of work, driving speed, and driving accuracy when changing driving strength, speed, and the underlying system dynamics. We find an upper bound on accuracy and work for a particular speed. Our results favor slow driving when tasked with minimizing the work-accuracy ratio and maximizing the rate of successful cycles. Finally, in the parameter regime mapping to the dynamics of F1-ATP synthase, we find a significant decay of driving accuracy at physiological rotation rates, raising questions about how ATP synthase achieves reasonable or even remarkable efficiency in vivo.

cond-mat.stat-mech↗

arXiv2020

Optimal control of protein copy number

Cell-cell communication is often achieved by secreted signaling molecules that bind membrane-bound receptors. A common class of such receptors are G-protein coupled receptors, where extracellular binding induces changes on the membrane affinity near the receptor for certain cytosolic proteins, effectively altering their chemical potential. We analyze the minimum-dissipation schedules for dynamically changing chemical potential to induce steady-state changes in protein copy-number distributions, and illustrate with analytic solutions for linear chemical reaction networks. Protocols that change chemical potential on biologically relevant timescales are experimentally accessible using optogenetic manipulations, and our framework provides non-trivial predictions about functional dynamical cell-cell interactions.

q-bio.SC↗

arXiv2019

Active Learning of Spin Network Models

The inverse statistical problem of finding direct interactions in complex networks is difficult. In the natural sciences, well-controlled perturbation experiments are widely used to probe the structure of complex networks. However, our understanding of how and why perturbations aid inference remains heuristic, and we lack automated procedures that determine network structure by combining inference and perturbation. Therefore, we propose a general mathematical framework to study inference with iteratively applied perturbations. Using the formulation of information geometry, our framework quantifies the difficulty of inference and the information gain from perturbations through the curvature of the underlying parameter manifold, measured by Fisher information. We apply the framework to the inference of spin network models and find that designed perturbations can reduce the sampling complexity by $10^6$-fold across a variety of network architectures. Physically, our framework reveals that perturbations boost inference by causing a network to explore previously inaccessible states. Optimal perturbations break spin-spin correlations within a network, increasing the information available for inference and thus reducing sampling complexity by orders of magnitude. Our active learning framework could be powerful in the analysis of complex networks as well as in the rational design of experiments.

cond-mat.dis-nn↗

arXiv2019

Optimal Control of Rotary Motors

Single-molecule experiments have found near-perfect thermodynamic efficiency in the rotary motor F1-ATP synthase. To help elucidate the principles underlying nonequilibrium energetic efficiency in such stochastic machines, we investigate driving protocols that minimize dissipation near equilibrium in a simple model rotary mechanochemical motor, as determined by a generalized friction coefficient. Our simple model has a periodic friction coefficient that peaks near system energy barriers. This implies a minimum-dissipation protocol that proceeds rapidly when the system is overwhelmingly in a single macrostate, but slows significantly near energy barriers, thereby harnessing thermal fluctuations to kick the system over energy barriers with minimal work input. This model also manifests a phenomenon not seen in otherwise similar non-periodic systems: sufficiently fast protocols can effectively lap the system. While this leads to a non-trivial tradeoff between accuracy of driving and energetic cost, we find that our designed protocols out-perform naive protocols.

cond-mat.stat-mech↗

arXiv2019

Breaking time-reversal symmetry for ratchet models of molecular machines

Biomolecular machines transduce free energy from one form to another to fulfill many important roles inside cells, with dissipation required to achieve directed progress. We investigate how to break time-reversal symmetry at a given dissipation cost by using deterministic protocols to drive systems over sawtooth potentials, which have frequently been used to model molecular machines as ratchets. Time asymmetry increases for sawtooth potentials with higher barriers and for driving potentials of intermediate width. For systems driven over a sawtooth potential according to a protocol, we find that symmetric sawtooths maximize time asymmetry, while earlier work examining ratchet models of molecular machines required asymmetric sawtooth potentials to achieve directed behavior. This distinction arises because deterministically driven machines are externally provided with direction, while autonomous machines must generate directed behavior.

cond-mat.stat-mech↗

arXiv2019

Optimal discrete control: minimizing dissipation in discretely driven nonequilibrium systems

Microscopic machines utilize free energy to create and maintain out-of-equilibrium organization in virtually all living things. Often this takes the form of converting the free energy stored in nonequilibrium chemical potential differences into useful work, via a series of reactions involving the binding, chemical catalysis, and unbinding of small molecules. Such chemical reactions occur on timescales much faster than the protein conformational rearrangements they induce. Here, we derive the energetic cost for driving a system out of equilibrium via a series of such effectively instantaneous (and hence discrete) perturbations. This analysis significantly generalizes previously established results, and provides insight into qualitative, as well as quantitative, aspects of finite-time, minimum-dissipation discrete control protocols. We compare our theoretical formalism to an exactly solvable model system and also demonstrate the dissipation reduction achievable in a simple multistable model for a discretely driven molecular machine.

cond-mat.stat-mech↗

arXiv2018

Stochastic control in microscopic nonequilibrium systems

Quantifying energy flows at nanometer scales promises to guide future research in a variety of disciplines, from microscopic control and manipulation, to autonomously operating molecular machines. A general understanding of the thermodynamic costs of nonequilibrium processes would illuminate the design principles for efficient microscopic machines. Considerable effort has gone into finding and classifying the deterministic control protocols that drive a system rapidly between states at minimum energetic cost. But for autonomous microscopic systems, driving processes are themselves stochastic. Here we generalize a linear-response framework to incorporate such protocol variability, deriving a lower bound on the work that is realized at finite protocol duration, far from the quasistatic limit. Our findings are confirmed in model systems. This theory provides a thermodynamic rationale for rapid operation, independent of functional incentives.

cond-mat.stat-mech↗

arXiv2018

Physically optimizing inference

Data is scaling exponentially in fields ranging from genomics to neuroscience to economics. A central question is: can modern machine learning methods be applied to construct predictive models of natural systems like cells and brains based on large data sets? In this paper, we examine how inference is impacted when training data is generated by the statistical behavior of a physical system, and hence outside direct control by the experimentalist. We develop an information-theoretic analysis for the canonical problem of spin-network inference. Our analysis reveals the essential role that the physical properties of the spin network and its environment play in determining the difficulty of the underlying machine learning problem. Specifically, stochastic fluctuations drive a system to explore a range of configurations providing `raw' information for a learning algorithm to construct an accurate model; yet they also blur energetic differences between network states and thereby degrade information. This competition leads spin networks to generically have an intrinsic optimal temperature at which stochastic spin fluctuations provide maximal information for discriminating among competing models, maximizing inference efficiency. We demonstrate a simple active learning protocol that optimizes network temperature to boost inference efficiency and dramatically increases the efficiency of inference on a neural circuit reconstruction task. Our results reveal a fundamental link between physics and information and show how the physical environment can be tuned to optimize the efficiency of machine learning.

cond-mat.stat-mech↗

arXiv2018

Energy dissipation and information flow in coupled Markovian systems

A stochastic system under the influence of a stochastic environment is correlated with both present and future states of the environment. Such a system can be seen as implicitly implementing a predictive model of future environmental states. The non-predictive model complexity has been shown to lower-bound the thermodynamic dissipation. Here we explore these statistical and physical quantities at steady state in simple models. We show that under quasi-static driving this model complexity saturates the dissipation. Beyond the quasi-static limit, we demonstrate a lower bound on the ratio of this model complexity to total dissipation, that is realized in the limit of weak driving.

cond-mat.stat-mech↗

arXiv2016

Thermodynamic geometry of minimum-dissipation driven barrier crossing

We explore the thermodynamic geometry of a simple system that models the bistable dynamics of nucleic acid hairpins in single molecule force-extension experiments. Near equilibrium, optimal (minimum-dissipation) driving protocols are governed by a generalized linear response friction coefficient. Our analysis and simulations demonstrate that the friction coefficient of the driving protocols is sharply peaked at the interface between metastable regions, which leads to minimum-dissipation protocols that drive rapidly within a metastable basin, but then linger longest at the interface, giving thermal fluctuations maximal time to kick the system over the barrier. Intuitively, the same principle applies generically in free energy estimation (both in steered molecular dynamics simulations and in single-molecule experiments), provides a design principle for the construction of thermodynamically efficient coupling between stochastic objects, and makes a prediction regarding the construction of evolved biomolecular motors.

cond-mat.stat-mech↗

arXiv2016

Effective dissipation: breaking time-reversal symmetry in driven microscopic energy transmission

At molecular scales, fluctuations play a significant role and prevent biomolecular processes from always proceeding in a preferred direction, raising the question of how limited amounts of free energy can be dissipated to obtain directed progress. We examine the system and process characteristics that efficiently break time-reversal symmetry at fixed energy loss; in particular for a simple model of a molecular machine, an intermediate energy barrier produces unusually high asymmetry for a given dissipation. We relate the symmetry-breaking factors found in this model to recent observations of biomolecular machines.

cond-mat.stat-mech↗

arXiv2014

Environmental statistics and optimal regulation

Any organism is embedded in an environment that changes over time. The timescale for and statistics of environmental change, the precision with which the organism can detect its environment, and the costs and benefits of particular protein expression levels all will affect the suitability of different strategies-such as constitutive expression or graded response-for regulating protein levels in response to environmental inputs. We propose a general framework-here specifically applied to the enzymatic regulation of metabolism in response to changing concentrations of a basic nutrient-to predict the optimal regulatory strategy given the statistics of fluctuations in the environment and measurement apparatus, respectively, and the costs associated with enzyme production. We use this framework to address three fundamental questions: (i) when a cell should prefer thresholding to a graded response; (ii) when there is a fitness advantage to implementing a Bayesian decision rule; and (iii) when retaining memory of the past provides a selective advantage. We specifically find that: (i) relative convexity of enzyme expression cost and benefit influences the fitness of thresholding or graded responses; (ii) intermediate levels of measurement uncertainty call for a sophisticated Bayesian decision rule; and (iii) in dynamic contexts, intermediate levels of uncertainty call for retaining memory of the past. Statistical properties of the environment, such as variability and correlation times, set optimal biochemical parameters, such as thresholds and decay rates in signaling pathways. Our framework provides a theoretical basis for interpreting molecular signal processing algorithms and a classification scheme that organizes known regulatory strategies and may help conceptualize heretofore unknown ones.

q-bio.QM↗

arXiv2014

Time step rescaling recovers continuous-time dynamical properties for discrete-time Langevin integration of nonequilibrium systems

When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon desirable properties. However, for stochastic equations of motion (e.g., Langevin dynamics), there is still broad disagreement over which integration algorithms are most appropriate. While multiple desiderata have been proposed throughout the literature, consensus on which criteria are important is absent, and no published integration scheme satisfies all desiderata simultaneously. Additional nontrivial complications stem from simulating systems driven out of equilibrium using existing stochastic integration schemes in conjunction with recently-developed nonequilibrium fluctuation theorems. Here, we examine a family of discrete time integration schemes for Langevin dynamics, assessing how each member satisfies a variety of desiderata that have been enumerated in prior efforts to construct suitable Langevin integrators. We show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts.

physics.comp-ph↗