arXiv subjects

Tetsuya J. Kobayashi

Publications and source records attributed to Tetsuya J. Kobayashi.

At least 37 records · Page 2Linked to original sources

arXiv2024

Transitions and Thermodynamics on Species Graphs of Chemical Reaction Networks

Chemical reaction networks (CRNs) exhibit complex dynamics governed by their underlying network structure. In this paper, we propose a novel approach to study the dynamics of CRNs by representing them on species graphs (S-graphs). By scaling concentrations by conservation laws, we obtain a graph representation of transitions compatible with the S-graph, which allows us to treat the dynamics in CRNs as transitions between chemicals. We also define thermodynamic-like quantities on the S-graph from the introduced transitions and investigate their properties, including the relationship between specieswise forces, activities, and conventional thermodynamic quantities. Remarkably, we demonstrate that this formulation can be developed for a class of irreversible CRNs, while for reversible CRNs, it is related to conventional thermodynamic quantities associated with reactions. The behavior of these specieswise quantities is numerically validated using an oscillating system (Brusselator). Our work provides a novel methodology for studying dynamics on S-graphs, paving the way for a deeper understanding of the intricate interplay between the structure and dynamics of chemical reaction networks.

q-bio.MN↗

arXiv2023

Information geometric bound on general chemical reaction networks

We investigate the dynamics of chemical reaction networks (CRNs) with the goal of deriving an upper bound on their reaction rates. This task is challenging due to the nonlinear nature and discrete structure inherent in CRNs. To address this, we employ an information geometric approach, using the natural gradient, to develop a nonlinear system that yields an upper bound for CRN dynamics. We validate our approach through numerical simulations, demonstrating faster convergence in a specific class of CRNs. This class is characterized by the number of chemicals, the maximum value of stoichiometric coefficients of the chemical reactions, and the number of reactions. We also compare our method to a conventional approach, showing that the latter cannot provide an upper bound on reaction rates of CRNs. While our study focuses on CRNs, the ubiquity of hypergraphs in fields from natural sciences to engineering suggests that our method may find broader applications, including in information science.

physics.chem-ph↗

arXiv2023

The Geometry of Thermodynamic Uncertainty Relations in Chemical Reaction Networks

Recently, Hessian geometry - an extension of information geometry - has emerged as a framework to naturally connect the geometries appearing in the theory of chemical reaction networks (CRN) to their inherent thermodynamical and kinetic properties. This framework is used in this letter to derive multivariate thermodynamic uncertainty relations (TUR) for CRN. The matrices featured in the TUR are shown to be representations of Riemmanian metric tensors, whereby one tensor characterizes the pseudo entropy production rate and the other the current fluctuations. It is shown that the latter tensor is a restriction of the former one to a linear subspace in the flux tangent space. Therefore, in addition to clarifying the geometric origin of TUR in CRN, the Hessian geometric setup yields a characterization of the error term in the TUR as the norm of a linear subspace component of the flux vector and thus characterizes the fluxes where TUR become equalities.

cond-mat.stat-mech↗

arXiv2023

Information Geometry of Dynamics on Graphs and Hypergraphs

We introduce a new information-geometric structure associated with the dynamics on discrete objects such as graphs and hypergraphs. The presented setup consists of two dually flat structures built on the vertex and edge spaces, respectively. The former is the conventional duality between density and potential, e.g., the probability density and its logarithmic form induced by a convex thermodynamic function. The latter is the duality between flux and force induced by a convex and symmetric dissipation function, which drives the dynamics of the density. These two are connected topologically by the homological algebraic relation induced by the underlying discrete objects. The generalized gradient flow in this doubly dual flat structure is an extension of the gradient flows on Riemannian manifolds, which include Markov jump processes and nonlinear chemical reaction dynamics as well as the natural gradient and mirror descent. The information-geometric projections on this doubly dual flat structure lead to information-geometric extensions of the Helmholtz-Hodge decomposition and the Otto structure in $L^{2}$ Wasserstein geometry. The structure can be extended to non-gradient nonequilibrium flows, from which we also obtain the induced dually flat structure on cycle spaces. This abstract but general framework can extend the applicability of information geometry to various problems of linear and nonlinear dynamics.

cs.IT↗

arXiv2023

Mol-PECO: a deep learning model to predict human olfactory perception from molecular structures

While visual and auditory information conveyed by wavelength of light and frequency of sound have been decoded, predicting olfactory information encoded by the combination of odorants remains challenging due to the unknown and potentially discontinuous perceptual space of smells and odorants. Herein, we develop a deep learning model called Mol-PECO (Molecular Representation by Positional Encoding of Coulomb Matrix) to predict olfactory perception from molecular structures. Mol-PECO updates the learned atom embedding by directional graph convolutional networks (GCN), which model the Laplacian eigenfunctions as positional encoding, and Coulomb matrix, which encodes atomic coordinates and charges. With a comprehensive dataset of 8,503 molecules, Mol-PECO directly achieves an area-under-the-receiver-operating-characteristic (AUROC) of 0.813 in 118 odor descriptors, superior to the machine learning of molecular fingerprints (AUROC of 0.761) and GCN of adjacency matrix (AUROC of 0.678). The learned embeddings by Mol-PECO also capture a meaningful odor space with global clustering of descriptors and local retrieval of similar odorants. Our work may promote the understanding and decoding of the olfactory sense and mechanisms.

cs.LG↗

arXiv2022

Pontryagin's Minimum Principle and Forward-Backward Sweep Method for the System of HJB-FP Equations in Memory-Limited Partially Observable Stochastic Control

Memory-limited partially observable stochastic control (ML-POSC) is the stochastic optimal control problem under incomplete information and memory limitation. In order to obtain the optimal control function of ML-POSC, a system of the forward Fokker-Planck (FP) equation and the backward Hamilton-Jacobi-Bellman (HJB) equation needs to be solved. In this work, we firstly show that the system of HJB-FP equations can be interpreted via the Pontryagin's minimum principle on the probability density function space. Based on this interpretation, we then propose the forward-backward sweep method (FBSM) to ML-POSC, which has been used in the Pontryagin's minimum principle. FBSM is an algorithm to compute the forward FP equation and the backward HJB equation alternately. Although the convergence of FBSM is generally not guaranteed, it is guaranteed in ML-POSC because the coupling of HJB-FP equations is limited to the optimal control function in ML-POSC.

math.OC↗

arXiv2022

Memory-Limited Partially Observable Stochastic Control and its Mean-Field Control Approach

Control problems with incomplete information and memory limitation appear in many practical situations. Although partially observable stochastic control (POSC) is a conventional theoretical framework that considers the optimal control problem with incomplete information, it cannot consider memory limitation. Furthermore, POSC cannot be solved in practice except in the special cases. In order to address these issues, we propose an alternative theoretical framework, memory-limited POSC (ML-POSC). ML-POSC directly considers memory limitation as well as incomplete information, and it can be solved in practice by employing the mathematical technique of the mean-field control theory. ML-POSC can generalize the LQG problem to include memory limitation. Because estimation and control are not clearly separated in the LQG problem with memory limitation, the Riccati equation is modified to the partially observable Riccati equation, which improves estimation as well as control. Furthermore, we demonstrate the effectiveness of ML-POSC to a non-LQG problem by comparing it with the local LQG approximation.

math.OC↗

arXiv2022

Mean-Field Control Approach to Decentralized Stochastic Control with Finite-Dimensional Memories

Decentralized stochastic control (DSC) considers the optimal control problem of a multi-agent system. However, DSC cannot be solved except in the special cases because the estimation among the agents is generally intractable. In this work, we propose memory-limited DSC (ML-DSC), in which each agent compresses the observation history into the finite-dimensional memory. Because this compression simplifies the estimation among the agents, ML-DSC can be solved in more general cases based on the mean-field control theory. We demonstrate ML-DSC in the general LQG problem. Because estimation and control are not clearly separated in the general LQG problem, the Riccati equation is modified to the decentralized Riccati equation, which improves estimation as well as control. Our numerical experiment shows that the decentralized Riccati equation is superior to the conventional Riccati equation.

math.OC↗

arXiv2022

A Hessian Geometric Structure of Chemical Thermodynamic Systems with Stoichiometric Constraints

We establish a Hessian geometric structure in chemical thermodynamics which describes chemical reaction networks (CRNs) with equilibrium states. In our setup, the ideal gas assumption and mass action kinetics are not required. The existence and uniqueness condition of the equilibrium state is derived by using the Legendre duality inherent to the Hessian structure. The entropy production during a relaxation to the equilibrium state can be evaluated by the Bregman divergence. Furthermore, the equilibrium state is characterized by four distinct minimization problems of the divergence, which are obtained from the generalized Pythagorean theorem originating in the dual flatness. For the ideal gas case, we confirm that our existence and uniqueness condition implies Birch's theorem, and that the entropy production represented by the divergence coincides with the generalized Kullback-Leibler divergence. In addition, under mass action kinetics, our general framework reproduces the local detailed balance condition.

cond-mat.stat-mech↗

arXiv2022

Chemical Thermodynamics for Growing Systems

We consider growing open chemical reaction systems (CRSs), in which autocatalytic chemical reactions are encapsulated in a finite volume and its size can change in conjunction with the reactions. The thermodynamics of growing CRSs is indispensable for understanding biological cells and designing protocells by clarifying the physical conditions and costs for their growing states. In this work, we establish a thermodynamic theory of growing CRSs by extending the Hessian geometric structure of non-growing CRSs. The theory provides the environmental conditions to determine the fate of the growing CRSs; growth, shrinking or equilibration. We also identify thermodynamic constraints; one to restrict the possible states of the growing CRSs and the other to further limit the region where a nonequilibrium steady growing state can exist. Moreover, we evaluate the entropy production rate in the steady growing state. The growing nonequilibrium state has its origin in the extensivity of thermodynamics, which is different from the conventional nonequilibrium states with constant volume. These results are derived from general thermodynamic considerations without assuming any specific thermodynamic potentials or reaction kinetics; i.e., they are obtained based solely on the second law of thermodynamics.

cond-mat.stat-mech↗

arXiv2022

Geometry of Nonequilibrium Chemical Reaction Networks and Generalized Entropy Production Decompositions

We derive the Hessian geometric structure of nonequilibrium chemical reaction networks (CRN) on the flux and force spaces induced by the Legendre duality of convex dissipation functions and characterize their dynamics as a generalized flow. With this structure, we can extend theories of nonequilibrium systems with quadratic dissipation functions to more general ones with nonquadratic ones, which are pivotal for studying chemical reaction networks. By applying generalized notions of orthogonality in Hessian geometry to chemical reaction networks, we obtain two generalized decompositions of the entropy production rate, each of which captures gradient-flow and minimum-dissipation aspects in nonequilibrium dynamics.

physics.chem-ph↗

arXiv2022

Cellular gradient flow structure connects single-cell-level rules and population-level dynamics

In multicellular systems, the single-cell behaviors should be coordinated consistently with the overall population dynamics and functions. However, the interrelation between single-cell rules and the population-level goal is still elusive. In this work, we reveal that these two levels are naturally connected via a gradient flow structure of the heterogeneous cellular population and that biologically prevalent single-cell rules such as unidirectional type-switching and hierarchical order in types emerge from this structure. We also demonstrate the gradient flow structure in a standard model of the T-cell immune response. This theoretical framework works as a basis for understanding multicellular dynamics and functions.

q-bio.PE↗

arXiv2022

Riemannian Geometry of Optimal Driving and Thermodynamic Length and its Application to Chemical Reaction Networks

It is known that the trajectory of an endoreversibly driven system with minimal dissipation is a geodesic on the equilibrium state space. Thereby, the state space is equipped with the Riemannian metric given by the Hessian of the free energy function, known as Fisher information metric. However, the derivations given until now require both the system and the driving reservoir to be in local equilibrium. In the present work, we rederive the framework for chemical reaction networks and thereby enhance its scope of applicability to the nonequilibrium situation. Moreover, because our results are derived without restrictive assumptions, we are able to discuss phenomena that could not been seen previously. We introduce a suitable weighted Fisher information metric on the space of chemical concentrations and show that it characterizes the dissipation caused by diffusive driving, with arbitrary diffusion rate constants. This allows us to consider driving far from equilibrium. As the main result, we show that the isometric embedding of a steady state manifold into the concentration space yields a lower bound for the dissipation when the system is driven along the manifold. We give an analytic expression for this bound and for the corresponding geodesic, and thereby are able to dissect the contributions from the driving kinetics and from thermodynamics. Finally, we discuss in detail the application to quasi-thermostatic steady states.

cond-mat.stat-mech↗

arXiv2021

Kinetic Derivation of the Hessian Geometric Structure in Chemical Reaction Systems

The theory of chemical kinetics form the basis to describe the dynamics of chemical systems. Owing to physical and thermodynamic constraints, chemical reaction systems possess various structures, which can be utilized to characterize important physical properties of the systems. In this work, we reveal the Hessian geometry which underlies chemical reaction systems and demonstrate how it originates from the interplay of stoichiometric and thermodynamic constraints. Our derivation is based on kinetics, we assume the law of mass action and characterize the equilibrium states by the detailed balance condition. The obtained geometric structure is then related to thermodynamics via the Hessian geometry appearing in a pure thermodynamic derivation. We demonstrate, based on the fact that both equilibrium and complex balanced states form toric varieties, how the Hessian geometric framework can be extended to nonequilibrium complex balanced steady states. We conclude that Hessian geometry provides a natural framework to capture the thermodynamic aspects of chemical reaction kinetics.

physics.bio-ph↗

arXiv2021

Optimal sensing and control of run-and-tumble chemotaxis

Run-and-tumble chemotaxis is one of the representative search strategies of an odor source via sensing its spatial gradient. The optimal ways of sensing and control in the run-and-tumble chemotaxis have been analyzed theoretically to elucidate the efficiency of strategies implemented in organisms. However, because of theoretical difficulties, most of attempts have been limited only to either linear or deterministic analysis even though real biological chemotactic systems involve considerable stochasticity and nonlinearity in their sensory processes and controlled responses. In this paper, by combining the theories of optimal filtering and Kullback-Leibler control of partially observed Markov decision process (POMDP), we derive the optimal and fully nonlinear strategy for controlling run-and-tumble motion depending on noisy sensing of ligand gradient. The derived optimal strategy consists of the optimal filtering dynamics to estimate the run-direction from noisy sensory input and the control function to regulate the motor output. We further show that this optimal strategy can be associated naturally with a standard biochemical model and experimental data of the Escherichia coli's chemotaxis. These results demonstrate that our theoretical framework can work as a basis for analyzing the efficiency and optimality of run-and-tumble chemotaxis.

q-bio.CB↗

arXiv2021

Acceleration of Evolutionary Processes by Learning and Extended Fisher's Fundamental Theorem

Natural selection is general and powerful concept not only to explain evolutionary processes of biological organisms but also to design engineering systems such as genetic algorithms and particle filters. There is a surge of interest, both from biology and engineering, in considering natural selection of intellectual agents that can learn individually. Learning by individual agents of better behaviors for survival may accelerate the evolutionary processes by natural selection. We have accumulating pieces of evidence that organisms can transmit its information to the next generation via epigenetic states or memes. Also, such idea is important for engineering applications. To accelerate the evolutionary process, an agent should change their strategy so that the population fitness increases the most. Equivalently, an agent should update the strategy towards a gradient of the population fitness. However, it has not yet been clarified whether and how an agent can estimate the gradient and accelerate the evolutionary process. We also lack methodology to quantify the acceleration to understand and predict the impact of learning. In this paper, we address these problems. We show that an learning agent can accelerate the evolutionary process by proposing ancestral learning, which uses the information transmitted from the ancestor (ancestral information). We next show that the ancestral information is sufficient to estimate the gradient. In particular, learning can accelerate the evolutionary process without communications between agents. Finally, to quantify the acceleration, we extend the Fisher's fundamental theorem (FF-thm) for natural selection to ancestral learning. Our extended FF-thm relates the acceleration of the evolutionary process to the variety of individual fitness of the agent. By the theorem, we can quantitatively understand when and why learning is beneficial.

q-bio.PE↗

arXiv2021

Forward and Backward Bellman equations improve the efficiency of EM algorithm for DEC-POMDP

Decentralized partially observable Markov decision process (DEC-POMDP) models sequential decision making problems by a team of agents. Since the planning of DEC-POMDP can be interpreted as the maximum likelihood estimation for the latent variable model, DEC-POMDP can be solved by the EM algorithm. However, in EM for DEC-POMDP, the forward--backward algorithm needs to be calculated up to the infinite horizon, which impairs the computational efficiency. In this paper, we propose the Bellman EM algorithm (BEM) and the modified Bellman EM algorithm (MBEM) by introducing the forward and backward Bellman equations into EM. BEM can be more efficient than EM because BEM calculates the forward and backward Bellman equations instead of the forward--backward algorithm up to the infinite horizon. However, BEM cannot always be more efficient than EM when the size of problems is large because BEM calculates an inverse matrix. We circumvent this shortcoming in MBEM by calculating the forward and backward Bellman equations without the inverse matrix. Our numerical experiments demonstrate that the convergence of MBEM is faster than that of EM.

cs.LG↗

arXiv2020

A connection between bacterial chemotactic network and optimal filtering

The chemotactic network of Escherichia coli has been studied extensively both biophysically and information-theoretically. Nevertheless, the connection between these two aspects is still elusive. In this work, we report such a connection by showing that a standard biochemical model of the chemotactic network is mathematically equivalent to an information-theoretically optimal filtering dynamics. Moreover, we demonstrate that an experimentally observed nonlinear response relation can be reproduced from the optimal dynamics. These results suggest that the biochemical network of E. coli chemotaxis is designed to optimally extract gradient information in a noisy condition.

q-bio.CB↗