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Koji Hukushima

Publications and source records attributed to Koji Hukushima.

At least 37 records · Page 2Linked to original sources

Learning Dynamics in Linear VAE: Posterior Collapse Threshold, Superfluous Latent Space Pitfalls, and Speedup with KL Annealing

Variational autoencoders (VAEs) face a notorious problem wherein the variational posterior often aligns closely with the prior, a phenomenon known as posterior collapse, which hinders the quality of representation learning. To mitigate this problem, an adjustable hyperparameter $β$ and a strategy for annealing this parameter, called KL annealing, are proposed. This study presents a theoretical analysis of the learning dynamics in a minimal VAE. It is rigorously proved that the dynamics converge to a deterministic process within the limit of large input dimensions, thereby enabling a detailed dynamical analysis of the generalization error. Furthermore, the analysis shows that the VAE initially learns entangled representations and gradually acquires disentangled representations. A fixed-point analysis of the deterministic process reveals that when $β$ exceeds a certain threshold, posterior collapse becomes inevitable regardless of the learning period. Additionally, the superfluous latent variables for the data-generative factors lead to overfitting of the background noise; this adversely affects both generalization and learning convergence. The analysis further unveiled that appropriately tuned KL annealing can accelerate convergence.

stat.ML↗

Emergence of compact-disordered phase in a polymer Potts model

One of the central problems in epigenetics is how epigenetic modification patterns and chromatin structure are regulated in the cell nucleus. The polymer Potts model, a recently studied model of chromatins, is introduced with an offset in the interaction energy as a parameter, and the equilibrium properties are investigated using the mean-field analysis of the lattice model and molecular dynamics simulations of the off-lattice model. The results show that in common with both models, a phase emerges, which could be called the compact-disordered phase, in which the polymer conformation is compact and the epigenetic modification pattern is disordered, depending on the offset in the interaction energy and the fraction of the modified nucleosomes.

cond-mat.soft↗

Effect of global shrinkage parameter of horseshoe prior in compressed sensing

In sparse signal processing, this study investigates the effect of the global shrinkage parameter $τ$ of a horseshoe prior, one of the global-local shrinkage prior, on the linear regression. Statistical mechanics methods are employed to examine the accuracy of signal estimation. A phase diagram of successful and failure of signal recovery in noise-less compressed sensing with varying $τ$ is discussed from the viewpoint of dynamic characterization of the approximate message passing as a solving algorithm and static characterization of the free-energy landscape. It is found that there exists a parameter region where the approximate message passing algorithm can hardly recover the true signal, even though the true signal is locally stable. The analysis of the free-energy landscape also provides important insight into the optimal choice of $τ$.

cond-mat.dis-nn↗

Higher-order tensor renormalization group study of the $J_1$-$J_2$ Ising model on a square lattice

Phase transitions of the $J_1$-$J_2$ Ising model on a square lattice are studied using the higher-order tensor renormalization group(HOTRG) method. This system involves a competition between the ferromagnetic interaction $J_1$ and antiferromagnetic interaction $J_2$. Furthermore, weak first-order and second-order transitions are observed near the ratio $g=J_2/|J_1|=1/2$. Our results (based on HOTRG calculations for significantly larger sizes) indicate that the region of the first-order transition is marginally narrower than that in previous studies. Moreover, the universality class of the second-order transition connected to the transition line is not necessarily fully consistent with the Ashkin--Teller class considered earlier.

cond-mat.stat-mech↗

Phase transition in compressed sensing with horseshoe prior

In Bayesian statistics, horseshoe prior has attracted increasing attention as an approach to the sparse estimation. The estimation accuracy of compressed sensing with the horseshoe prior is evaluated by statistical mechanical method. It is found that there exists a phase transition in signal recoverability in the plane of the number of observations and the number of nonzero signals and that the recoverability phase is more extended than that using the well-known $l_1$ norm regularization.

cond-mat.dis-nn↗

Absence of Phase Transition in Random Language Model

The Random Language Model, proposed as a simple model of human languages, is defined by the averaged model of a probabilistic context-free grammar. This grammar expresses the process of sentence generation as a tree graph with nodes having symbols as variables. Previous studies proposed that a phase transition, which can be considered to represent the emergence of order in language, occurs in the random language model. We discuss theoretically that the analysis of the "order parameter" introduced in previous studies can be reduced to solving the maximum eigenvector of the transition probability matrix determined by a grammar. This helps analyze the distribution of a quantity determining the behavior of the "order parameter" and reveals that no phase transition occurs. Our results suggest the need to study a more complex model such as a probabilistic context-sensitive grammar, in order for phase transitions to occur.

cond-mat.dis-nn↗

Statistical-mechanical study of deep Boltzmann machine given weight parameters after training by singular value decomposition

Deep learning methods relying on multi-layered networks have been actively studied in a wide range of fields in recent years, and deep Boltzmann machines(DBMs) is one of them. In this study, a model of DBMs with some properites of weight parameters obtained by learning is studied theoretically by a statistical-mechanical approach based on the replica method. The phases characterizing the role of DBMs as a generator and their phase diagram are derived, depending meaningfully on the numbers of layers and units in each layer. It is found, in particular, that the correlation between the weight parameters in the hidden layers plays an essential role and that an increase in the layer number has a negative effect on DBM's performance as a generator when the correlation is smaller than a certain threshold value.

cond-mat.dis-nn↗

Data-driven sensitivity analysis in a total-reflection high-energy positron diffraction (TRHEPD) experiment of the Si$_4$O$_5$N$_3$ / 6H-SiC (0001)-($\sqrt{3} \times \sqrt{3}$) R30$^\circ$

The present article proposes a data analysis method for experimentally-derived measurements, which consists of an auto-optimization procedure and a sensitivity analysis. The method was applied to the results of a total-reflection high-energy positron diffraction (TRHEPD) experiment, a novel technique of determining surface structures or the position of the atoms near the material surface. This method solves numerically the partial differential equation in the fully-dynamical quantum diffraction theory with many trial surface structures. In the sensitivity analysis, we focused on the experimental uncertainties and the variation over individual fitting parameters, which was analyzed by solving the eigenvalue problem of the variance-covariance matrix. A modern massively parallel supercomputer was used to complete the analysis within a moderate computational time. The sensitivity analysis provides a basis for the choice of variables in the data analysis for practical reliability. The effectiveness of the present analysis method was demonstrated in the structure determination of a Si$_4$O$_5$N$_3$ / 6H-SiC(0001)-($\sqrt{3} \times \sqrt{3}$) R30$^\circ$ surface. Furthermore, this analysis method is applicable to many experiments other than TRHEPD.

cond-mat.mtrl-sci↗

Non-Affine Displacements Below Jamming under Athermal Quasi-Static Compression

Critical properties of frictionless spherical particles below jamming are studied using extensive numerical simulations, paying particular attention to the non-affine part of the displacements during the athermal quasi-static compression. It is shown that the squared norm of the non-affine displacement exhibits a power-law divergence toward the jamming transition point. A possible connection between this critical exponent and that of the shear viscosity is discussed. The participation ratio of the displacements vanishes in the thermodynamic limit at the transition point, meaning that the non-affine displacements are localized marginally with a fractal dimension. Furthermore, the distribution of the displacement is shown to have a power-law tail, the exponent of which is related to the fractal dimension.

cond-mat.soft↗

Lattice glass model in three spatial dimensions

The understanding of thermodynamic glass transition has been hindered by the lack of proper models beyond mean-field theories. Here, we propose a three-dimensional lattice glass model on a simple cubic lattice that exhibits the typical dynamics observed in fragile supercooled liquids such as two-step relaxation, super-Arrhenius growth in the relaxation time, and dynamical heterogeneity. Using advanced Monte Carlo methods, we compute the thermodynamic properties deep inside the glassy temperature regime, well below the onset temperature of the slow dynamics. The specific heat has a finite jump towards the thermodynamic limit with critical exponents close to those expected from the hyperscaling and the random first-order transition theory for the glass transition. We also study an effective free energy of glasses, the Franz--Parisi potential, as a function of the overlap between equilibrium and quenched configurations. The effective free energy indicates the existence of a first-order phase transition, consistent with the random first-order transition theory. These findings strongly suggest that the glassy dynamics of the model has its origin in thermodynamics.

cond-mat.stat-mech↗

Data-driven determination of the spin Hamiltonian parameters and their uncertainties: The case of the zigzag-chain compound KCu$_4$P$_3$O$_{12}$

We propose a data-driven technique to estimate the spin Hamiltonian, including uncertainty, from multiple physical quantities. Using our technique, an effective model of KCu$_4$P$_3$O$_{12}$ is determined from the experimentally observed magnetic susceptibility and magnetization curves with various temperatures under high magnetic fields. An effective model, which is the quantum Heisenberg model on a zigzag chain with eight spins having $J_1= -8.54 \pm 0.51 \{\rm meV}$, $J_2 = -2.67 \pm 1.13 \{\rm meV}$, $J_3 = -3.90 \pm 0.15 \{\rm meV}$, and $J_4 = 6.24 \pm 0.95 \{\rm meV}$, describes these measured results well. These uncertainties are successfully determined by the noise estimation. The relations among the estimated magnetic interactions or physical quantities are also discussed. The obtained effective model is useful to predict hard-to-measure properties such as spin gap, spin configuration at the ground state, magnetic specific heat, and magnetic entropy.

cond-mat.mtrl-sci↗

Higher-order tensor renormalization group approach to lattice glass model

In this study, the higher-order tensor renormalization group (HOTRG) method is applied to a lattice glass model that has local constraints on the occupation number of neighboring particles represented by many-body interactions. This model exhibits first- and second-order transitions depending on a certain model parameter. The results obtained by using the HOTRG method for the model were confirmed to be consistent with those obtained by a Markov-chain Monte Carlo (MCMC) method for systems of relatively small sizes. The transition points are accurately estimated by the HOTRG calculation for the systems of large sizes, which is challenging to perform using the MCMC method. These results demonstrate that the HOTRG method can be an efficient method for studying systems with many-body interactions.

cond-mat.stat-mech↗

Power-law decay in the nonadiabatic photodissociation dynamics of alkali halides due to quantum wavepacket interference

The nonadiabatic photodissociation dynamics of alkali halide molecules excited by a femtosecond laser pulse in the gas phase are investigated theoretically, and it is shown that the population of the photoexcited molecules exhibits power-law decay with exponent -1/2, in contrast to exponential decay, which is often assumed in femtosecond spectroscopy and unimolecular reaction theory. To elucidate the mechanism of the power-law decay, a diagrammatic method that visualizes the structure of the nonadiabatic reaction dynamics as a pattern of occurrence of dynamical events, such as wavepacket bifurcation, turning, and dissociation, is developed. Using this diagrammatic method, an analytical formula for the power-law decay is derived, and the theoretical decay curve is compared with the corresponding numerical decay curve computed by a wavepacket dynamics simulation in the case of lithium fluoride. This study reveals that the cause of the power-law decay is the quantum interference arising from the wavepacket bifurcation and merging due to nonadiabatic transitions.

physics.chem-ph↗

Bayesian optimization for computationally extensive probability distributions

An efficient method for finding a better maximizer of computationally extensive probability distributions is proposed on the basis of a Bayesian optimization technique. A key idea of the proposed method is to use extreme values of acquisition functions by Gaussian processes for the next training phase, which should be located near a local maximum or a global maximum of the probability distribution. Our Bayesian optimization technique is applied to the posterior distribution in the effective physical model estimation, which is a computationally extensive probability distribution. Even when the number of sampling points on the posterior distributions is fixed to be small, the Bayesian optimization provides a better maximizer of the posterior distributions in comparison to those by the random search method, the steepest descent method, or the Monte Carlo method. Furthermore, the Bayesian optimization improves the results efficiently by combining the steepest descent method and thus it is a powerful tool to search for a better maximizer of computationally extensive probability distributions.

physics.data-an↗

Large-deviation Properties of Linear-programming Computational Hardness of the Vertex Cover Problem

The distribution of the computational cost of linear-programming (LP) relaxation for vertex cover problems on Erdos-Renyi random graphs is evaluated by using the rare-event sampling method. As a large-deviation property, differences of the distribution for "easy" and "hard" problems are found reflecting the hardness of approximation by LP relaxation. In particular, by evaluating the total variation distance between conditional distributions with respect to the hardness, it is suggested that those distributions are almost indistinguishable in the replica symmetric (RS) phase while they asymptotically differ in the replica symmetry breaking (RSB) phase. In addition, we seek for a relation to graph structure by investigating a similarity to bipartite graphs, which exhibits a quantitative difference between the RS and RSB phase. These results indicate the nontrivial relation of the typical computational cost of LP relaxation to the RS-RSB phase transition as present in the spin-glass theory of models on the corresponding random graph structure.

cond-mat.dis-nn↗

Typical Approximation Performance for Maximum Coverage Problem

This study investigated typical performance of approximation algorithms known as belief propagation, greedy algorithm, and linear-programming relaxation for maximum coverage problems on sparse biregular random graphs. After using the cavity method for a corresponding hard-core lattice--gas model, results show that two distinct thresholds of replica-symmetry and its breaking exist in the typical performance threshold of belief propagation. In the low-density region, the superiority of three algorithms in terms of a typical performance threshold is obtained by some theoretical analyses. Although the greedy algorithm and linear-programming relaxation have the same approximation ratio in worst-case performance, their typical performance thresholds are mutually different, indicating the importance of typical performance. Results of numerical simulations validate the theoretical analyses and imply further mutual relations of approximation algorithms.

cond-mat.dis-nn↗

Solid--liquid transition of skyrmions in a two-dimensional chiral magnet

We study the melting of skyrmions in a two-dimensional Heisenberg chiral magnet with bi-axial Dzyaloshinskii--Moriya interactions. These topological excitations may form at zero temperature a triangular crystal with long-range positional order. However, we show using large-scale Monte Carlo simulations that at small finite temperature, the skyrmions rather form a typical two-dimensional solid: Positional correlations decay with distance as power laws while the orientational correlations remain finite. At higher temperature, we observe a direct transition from this two-dimensional solid to a liquid with short-range correlations. This differs from generic two-dimensional homogeneous particle systems, where a hexatic phase is realized between the solid and the liquid.

cond-mat.stat-mech↗

An exact algorithm exhibiting RS-RSB/easy-hard correspondence for the maximum independent set problem

A recently proposed exact algorithm for the maximum independent set problem is analyzed. The typical running time is improved exponentially in some parameter regions compared to simple binary search. The algorithm also overcomes the core transition point, where the conventional leaf removal algorithm fails, and works up to the replica symmetry breaking (RSB) transition point. This suggests that a leaf removal core itself is not enough for typical hardness in the random maximum independent set problem, providing further evidence for RSB being the obstacle for algorithms in general.

cond-mat.dis-nn↗