Yoshinobu Kawahara

Naoya Takeishi, Yoshinobu Kawahara, Takehisa Yairi

The analysis of nonlinear dynamical systems based on the Koopman operator is attracting attention in various applications. Dynamic mode decomposition (DMD) is a data-driven algorithm for Koopman spectral analysis, and several variants with a wide range of applications have been proposed. However, popular implementations of DMD suffer from observation noise on random dynamical systems and generate an inaccurate estimation of the spectra of the stochastic Koopman operator. In this paper, we propose subspace DMD as an algorithm for the Koopman analysis of random dynamical systems with observation noise. Subspace DMD first computes the orthogonal projection of future snapshots to the space of past snapshots and then estimates the spectra of a linear model, and its output converges to the spectra of the stochastic Koopman operator under standard assumptions. We investigate the empirical performance of subspace DMD with several dynamical systems and show its utility for the Koopman analysis of random dynamical systems.

Jingjing Bai, Yoshinobu Kawahara

Transformer-based models, despite their promise for long-term time series forecasting (LTSF), suffer from an inherent low-pass filtering effect that limits their effectiveness. This issue arises due to undifferentiated propagation of frequency components across layers, causing a progressive attenuation of high-frequency information crucial for capturing fine-grained temporal variations. To address this limitation, we propose Dualformer, a principled dual-domain framework that rethinks frequency modeling from a layer-wise perspective. Dualformer introduces three key components: (1) a dual-branch architecture that concurrently models complementary temporal patterns in both time and frequency domains; (2) a hierarchical frequency sampling module that allocates distinct frequency bands to different layers, preserving high-frequency details in lower layers while modeling low-frequency trends in deeper layers; and (3) a periodicity-aware weighting mechanism that dynamically balances contributions from the dual branches based on the harmonic energy ratio of inputs, supported theoretically by a derived lower bound. This design enables structured frequency modeling and adaptive integration of time-frequency features, effectively preserving high-frequency information and enhancing generalization. Extensive experiments conducted on eight widely used benchmarks demonstrate Dualformer's robustness and superior performance, particularly on heterogeneous or weakly periodic data. Our code is publicly available at https://github.com/Akira-221/Dualformer.

Ryohei Fukuma, Kei Majima, Yoshinobu Kawahara et al.

Dynamic mode (DM) decomposition decomposes spatiotemporal signals into basic oscillatory components (DMs). DMs can improve the accuracy of neural decoding when used with the nonlinear Grassmann kernel, compared to conventional power features. However, such kernel-based machine learning algorithms have three limitations: large computational time preventing real-time application, incompatibility with non-kernel algorithms, and low interpretability. Here, we propose a mapping function corresponding to the Grassmann kernel that explicitly transforms DMs into spatial DM (sDM) features, which can be used in any machine learning algorithm. Using electrocorticographic signals recorded during various movement and visual perception tasks, the sDM features were shown to improve the decoding accuracy and computational time compared to conventional methods. Furthermore, the components of the sDM features informative for decoding showed similar characteristics to the high-$γ$ power of the signals, but with higher trial-to-trial reproducibility. The proposed sDM features enable fast, accurate, and interpretable neural decoding.

Keisuke Fujii, Koh Takeuchi, Atsushi Kuribayashi et al.

Evaluation of intervention in a multiagent system, e.g., when humans should intervene in autonomous driving systems and when a player should pass to teammates for a good shot, is challenging in various engineering and scientific fields. Estimating the individual treatment effect (ITE) using counterfactual long-term prediction is practical to evaluate such interventions. However, most of the conventional frameworks did not consider the time-varying complex structure of multiagent relationships and covariate counterfactual prediction. This may lead to erroneous assessments of ITE and difficulty in interpretation. Here we propose an interpretable, counterfactual recurrent network in multiagent systems to estimate the effect of the intervention. Our model leverages graph variational recurrent neural networks and theory-based computation with domain knowledge for the ITE estimation framework based on long-term prediction of multiagent covariates and outcomes, which can confirm the circumstances under which the intervention is effective. On simulated models of an automated vehicle and biological agents with time-varying confounders, we show that our methods achieved lower estimation errors in counterfactual covariates and the most effective treatment timing than the baselines. Furthermore, using real basketball data, our methods performed realistic counterfactual predictions and evaluated the counterfactual passes in shot scenarios.

Tomoharu Iwata, Yoshinobu Kawahara

We propose a data-driven method for controlling the frequency and convergence rate of black-box nonlinear dynamical systems based on the Koopman operator theory. With the proposed method, a policy network is trained such that the eigenvalues of a Koopman operator of controlled dynamics are close to the target eigenvalues. The policy network consists of a neural network to find a Koopman invariant subspace, and a pole placement module to adjust the eigenvalues of the Koopman operator. Since the policy network is differentiable, we can train it in an end-to-end fashion using reinforcement learning. We demonstrate that the proposed method achieves better performance than model-free reinforcement learning and model-based control with system identification.

Pongpisit Thanasutives, Naichang Ke, Yoshinobu Kawahara

We propose KO-PDE-IDENT, a data-driven framework for identifying parsimonious partial differential equations (PDEs) with false discovery rate (FDR) control. PDE discovery from noisy observations is often hindered by extreme multicollinearity among candidate terms, which causes typical sparse-regression methods to select spurious terms. To address this problem, KO-PDE-IDENT initially mines a support set of potential candidate terms via model-X knockoff filters with finite-sample FDR control, then refines and ranks the surviving PDE alternatives. The framework integrates three components. First, knockoff feature statistics are constructed by coupling $\ell_{0}$-constrained adaptive best-subset selection with SHapley Additive exPlanations (SHAP), yielding an effective and computationally efficient difference statistic. Second, a recursive feature elimination (RFE) procedure removes terms whose marginal contributions are dispensable and assesses statistical necessity through knockoff-perturbed hypothesis testing. Third, the final model selection is formulated as a multi-criteria decision-making (MCDM) problem, where the optimal governing equation is the alternative that best balances a wide range of criteria such as predictive accuracy, model complexity and coefficient uncertainty. We validate KO-PDE-IDENT on five canonical PDEs under severe noise corruption. Empirical results show that our framework can exactly recover the true PDE structure, eliminating false discoveries while retaining all true underlying terms, with low coefficient estimation error.

Takuya Konishi, Yoshinobu Kawahara

Weight-tied models have attracted attention in the modern development of neural networks. The deep equilibrium model (DEQ) represents infinitely deep neural networks with weight-tying, and recent studies have shown the potential of this type of approach. DEQs are needed to iteratively solve root-finding problems in training and are built on the assumption that the underlying dynamics determined by the models converge to a fixed point. In this paper, we present the stable invariant model (SIM), a new class of deep models that in principle approximates DEQs under stability and extends the dynamics to more general ones converging to an invariant set (not restricted in a fixed point). The key ingredient in deriving SIMs is a representation of the dynamics with the spectra of the Koopman and Perron--Frobenius operators. This perspective approximately reveals stable dynamics with DEQs and then derives two variants of SIMs. We also propose an implementation of SIMs that can be learned in the same way as feedforward models. We illustrate the empirical performance of SIMs with experiments and demonstrate that SIMs achieve comparative or superior performance against DEQs in several learning tasks.

Kazu Ghalamkari, Mahito Sugiyama, Yoshinobu Kawahara

We present an alternative approach to decompose non-negative tensors, called many-body approximation. Traditional decomposition methods assume low-rankness in the representation, resulting in difficulties in global optimization and target rank selection. We avoid these problems by energy-based modeling of tensors, where a tensor and its mode correspond to a probability distribution and a random variable, respectively. Our model can be globally optimized in terms of the KL divergence minimization by taking the interaction between variables (that is, modes), into account that can be tuned more intuitively than ranks. Furthermore, we visualize interactions between modes as tensor networks and reveal a nontrivial relationship between many-body approximation and low-rank approximation. We demonstrate the effectiveness of our approach in tensor completion and approximation.

Tomoharu Iwata, Yoshinobu Kawahara

We propose a neural network-based model for nonlinear dynamics in continuous time that can impose inductive biases on decay rates and/or frequencies. Inductive biases are helpful for training neural networks especially when training data are small. The proposed model is based on the Koopman operator theory, where the decay rate and frequency information is used by restricting the eigenvalues of the Koopman operator that describe linear evolution in a Koopman space. We use neural networks to find an appropriate Koopman space, which are trained by minimizing multi-step forecasting and backcasting errors using irregularly sampled time-series data. Experiments on various time-series datasets demonstrate that the proposed method achieves higher forecasting performance given a single short training sequence than the existing methods.

Marek Wadinger, Michal Kvasnica, Yoshinobu Kawahara

We propose a novel change-point detection method based on online Dynamic Mode Decomposition with control (ODMDwC). Leveraging ODMDwC's ability to find and track linear approximation of a non-linear system while incorporating control effects, the proposed method dynamically adapts to its changing behavior due to aging and seasonality. This approach enables the detection of changes in spatial, temporal, and spectral patterns, providing a robust solution that preserves correspondence between the score and the extent of change in the system dynamics. We formulate a truncated version of ODMDwC and utilize higher-order time-delay embeddings to mitigate noise and extract broad-band features. Our method addresses the challenges faced in industrial settings where safety-critical systems generate non-uniform data streams while requiring timely and accurate change-point detection to protect profit and life. Our results demonstrate that this method yields intuitive and improved detection results compared to the Singular-Value-Decomposition-based method. We validate our approach using synthetic and real-world data, showing its competitiveness to other approaches on complex systems' benchmark datasets. Provided guidelines for hyperparameters selection enhance our method's practical applicability.

Kimihiro Yamazaki, Itsushi Sakata, Takuya Konishi et al.

Neural quantum states (NQS) are powerful ansätze in the variational Monte Carlo framework, yet their architectures are often treated as black boxes. We propose a physically transparent framework in which NQS are treated as neural approximations to latent imaginary-time evolution. This viewpoint suggests that standard Transformer-based NQS (TQS) architectures correspond to physically unmotivated effective Hamiltonians dependent on imaginary time in a latent space. Building on this interpretation, we introduce physics-inspired transformer quantum states (PITQS), which enforce a static effective Hamiltonian by sharing weights across layers and improve propagation accuracy via Trotter-Suzuki decompositions without increasing the number of variational parameters. For the frustrated $J_1$-$J_2$ Heisenberg model, our ansätze achieve accuracies comparable to or exceeding state-of-the-art TQS while using substantially fewer variational parameters. This study demonstrates that reinterpreting the deep network structure as a latent cooling process enables a more physically grounded, systematic, and compact design, thereby bridging the gap between black-box expressivity and physically transparent construction.

Satoshi Noguchi, Yoshinobu Kawahara

We present Mesh Field Theory (MeshFT) and its neural realization, MeshFT-Net: a structure-preserving framework for mesh-based continuum physics that cleanly separates the physics' topological structure from its metric structure. Imposing minimal physical principles (locality, permutation equivariance, orientation covariance, and energy balance/dissipation inequality), we prove a reduction theorem for mesh-based physics. Under these conditions, the physical dynamics admit a local factorization into a port-Hamiltonian form: the conservative interconnection is fixed uniquely by mesh topology, whereas metric effects enter only through constitutive relations and dissipation. This reduction clarifies what must be fixed and what should be learned, directly informing MeshFT-Net's design. Across evaluations on analytic and realistic datasets, physics-consistency tests, and out-of-distribution validation, MeshFT-Net achieves near-zero energy drift and strong physical fidelity (correct dispersion and momentum conservation) along with robust extrapolation and high data efficiency. By eliminating non-physical degrees of freedom and learning only metric-dependent structure, MeshFT provides a principled inductive bias for stable, faithful, and data-efficient learning-based physical simulation.

Isao Ishikawa, Yuka Hashimoto, Masahiro Ikeda et al.

This paper presents a novel approach for estimating the Koopman operator defined on a reproducing kernel Hilbert space (RKHS) and its spectra. We propose an estimation method, what we call Jet Dynamic Mode Decomposition (JetDMD), leveraging the intrinsic structure of RKHS and the geometric notion known as jets to enhance the estimation of the Koopman operator. This method refines the traditional Extended Dynamic Mode Decomposition (EDMD) in accuracy, especially in the numerical estimation of eigenvalues. This paper proves JetDMD's superiority through explicit error bounds and convergence rate for special positive definite kernels, offering a solid theoretical foundation for its performance. We also delve into the spectral analysis of the Koopman operator, proposing the notion of extended Koopman operator within a framework of rigged Hilbert space. This notion leads to a deeper understanding of estimated Koopman eigenfunctions and capturing them outside the original function space. Through the theory of rigged Hilbert space, our study provides a principled methodology to analyze the estimated spectrum and eigenfunctions of Koopman operators, and enables eigendecomposition within a rigged RKHS. We also propose a new effective method for reconstructing the dynamical system from temporally-sampled trajectory data of the dynamical system with solid theoretical guarantee. We conduct several numerical simulations using the van der Pol oscillator, the Duffing oscillator, the Hénon map, and the Lorenz attractor, and illustrate the performance of JetDMD with clear numerical computations of eigenvalues and accurate predictions of the dynamical systems.

Ryuichiro Hataya, Yoshinobu Kawahara

Gradient-based hyperparameter optimization methods update hyperparameters using hypergradients, gradients of a meta criterion with respect to hyperparameters. Previous research used two distinct update strategies: optimizing hyperparameters using global hypergradients obtained after completing model training or local hypergradients derived after every few model updates. While global hypergradients offer reliability, their computational cost is significant; conversely, local hypergradients provide speed but are often suboptimal. In this paper, we propose *glocal* hypergradient estimation, blending "global" quality with "local" efficiency. To this end, we use the Koopman operator theory to linearize the dynamics of hypergradients so that the global hypergradients can be efficiently approximated only by using a trajectory of local hypergradients. Consequently, we can optimize hyperparameters greedily using estimated global hypergradients, achieving both reliability and efficiency simultaneously. Through numerical experiments of hyperparameter optimization, including optimization of optimizers, we demonstrate the effectiveness of the glocal hypergradient estimation.

Bum Jun Kim, Yoshinobu Kawahara, Sang Woo Kim

Dynamical systems are often time-varying, whose modeling requires a function that evolves with respect to time. Recent studies such as the neural ordinary differential equation proposed a time-dependent neural network, which provides a neural network varying with respect to time. However, we claim that the architectural choice to build a time-dependent neural network significantly affects its time-awareness but still lacks sufficient validation in its current states. In this study, we conduct an in-depth analysis of the architecture of modern time-dependent neural networks. Here, we report a vulnerability of vanishing timestep embedding, which disables the time-awareness of a time-dependent neural network. Furthermore, we find that this vulnerability can also be observed in diffusion models because they employ a similar architecture that incorporates timestep embedding to discriminate between different timesteps during a diffusion process. Our analysis provides a detailed description of this phenomenon as well as several solutions to address the root cause. Through experiments on neural ordinary differential equations and diffusion models, we observed that ensuring alive time-awareness via proposed solutions boosted their performance, which implies that their current implementations lack sufficient time-dependency.

Keisuke Fujii, Kazushi Tsutsui, Yu Teshima et al.

Simulators of animal movements play a valuable role in studying behavior. Advances in imitation learning for robotics have expanded possibilities for reproducing human and animal movements. A key challenge for realistic multi-animal simulation in biology is bridging the gap between unknown real-world transition models and their simulated counterparts. Because locomotion dynamics are seldom known, relying solely on mathematical models is insufficient; constructing a simulator that both reproduces real trajectories and supports reward-driven optimization remains an open problem. We introduce a data-driven simulator for multi-animal behavior based on deep reinforcement learning and counterfactual simulation. We address the ill-posed nature of the problem caused by high degrees of freedom in locomotion by estimating movement variables of an incomplete transition model as actions within an RL framework. We also employ a distance-based pseudo-reward to align and compare states between cyber and physical spaces. Validated on artificial agents, flies, newts, and silkmoth, our approach achieves higher reproducibility of species-specific behaviors and improved reward acquisition compared with standard imitation and RL methods. Moreover, it enables counterfactual behavior prediction in novel experimental settings and supports multi-individual modeling for flexible what-if trajectory generation, suggesting its potential to simulate and elucidate complex multi-animal behaviors.

Satoshi Noguchi, Yoshinobu Kawahara

Transformers have achieved remarkable success across natural language processing (NLP) and computer vision (CV). However, deep transformer models often suffer from an over-smoothing issue, in which token representations converge to similar values as they pass through successive transformer blocks. In this paper, we establish an equivalence between the hidden-state dynamics induced by stacked attention layers and graph neural diffusion on a complete graph. From this perspective, over-smoothing can be interpreted as a consequence of the dissipative nature of the underlying diffusion dynamics. Motivated by this physical interpretation, we propose Wavy Transformer, which consists of a novel attention layer based on second-order wavy dynamics. We also introduce a feed-forward network and a normalization layer designed to preserve the physical state-velocity relationship under the chain rule, thereby extending the transformer architecture. We further validate our proposed techniques on various transformer models for NLP and CV tasks. The results consistently demonstrate that Wavy Transformer improves performance with minimal additional parameters and no extra hyperparameter tuning.

Kimihiro Yamazaki, Takuya Konishi, Yoshinobu Kawahara

Recent advances in neural network quantum states (NQS) have enabled high-accuracy predictions for complex quantum many-body systems such as strongly correlated electron systems. However, the computational cost remains prohibitive, making exploration of the diverse parameters of interaction strengths and other physical parameters inefficient. While transfer learning has been proposed to mitigate this challenge, achieving generalization to large-scale systems and diverse parameter regimes remains difficult. To address this limitation, we propose a novel curriculum learning framework based on transfer learning for NQS. This facilitates efficient and stable exploration across a vast parameter space of quantum many-body systems. In addition, by interpreting NQS transfer learning through a perturbative lens, we demonstrate how prior physical knowledge can be flexibly incorporated into the curriculum learning process. We also propose Pairing-Net, an architecture to practically implement this strategy for strongly correlated electron systems, and empirically verify its effectiveness. Our results show an approximately 200-fold speedup in computation and a marked improvement in optimization stability compared to conventional methods.

Naichang Ke, Ryogo Tanaka, Yoshinobu Kawahara

We consider an operator-based latent Markov representation of a stochastic nonlinear dynamical system, where the stochastic evolution of the latent state embedded in a reproducing kernel Hilbert space is described with the corresponding transfer operator, and develop a spectral method to learn this representation based on the theory of stochastic realization. The embedding may be learned simultaneously using reproducing kernels, for example, constructed with feed-forward neural networks. We also address the generalization of sequential state-estimation (Kalman filtering) in stochastic nonlinear systems, and of operator-based eigen-mode decomposition of dynamics, for the representation. Several examples with synthetic and real-world data are shown to illustrate the empirical characteristics of our methods, and to investigate the performance of our model in sequential state-estimation and mode decomposition.

Matthias Weissenbacher, Rishabh Agarwal, Yoshinobu Kawahara

An open challenge in reinforcement learning (RL) is the effective deployment of a trained policy to new or slightly different situations as well as semantically-similar environments. We introduce Symmetry-Invariant Transformer (SiT), a scalable vision transformer (ViT) that leverages both local and global data patterns in a self-supervised manner to improve generalisation. Central to our approach is Graph Symmetric Attention, which refines the traditional self-attention mechanism to preserve graph symmetries, resulting in invariant and equivariant latent representations. We showcase SiT's superior generalization over ViTs on MiniGrid and Procgen RL benchmarks, and its sample efficiency on Atari 100k and CIFAR10.

Keisuke Fujii, Kazushi Tsutsui, Atom Scott et al.

Modeling of real-world biological multi-agents is a fundamental problem in various scientific and engineering fields. Reinforcement learning (RL) is a powerful framework to generate flexible and diverse behaviors in cyberspace; however, when modeling real-world biological multi-agents, there is a domain gap between behaviors in the source (i.e., real-world data) and the target (i.e., cyberspace for RL), and the source environment parameters are usually unknown. In this paper, we propose a method for adaptive action supervision in RL from real-world demonstrations in multi-agent scenarios. We adopt an approach that combines RL and supervised learning by selecting actions of demonstrations in RL based on the minimum distance of dynamic time warping for utilizing the information of the unknown source dynamics. This approach can be easily applied to many existing neural network architectures and provide us with an RL model balanced between reproducibility as imitation and generalization ability to obtain rewards in cyberspace. In the experiments, using chase-and-escape and football tasks with the different dynamics between the unknown source and target environments, we show that our approach achieved a balance between the reproducibility and the generalization ability compared with the baselines. In particular, we used the tracking data of professional football players as expert demonstrations in football and show successful performances despite the larger gap between behaviors in the source and target environments than the chase-and-escape task.

Matthias Weissenbacher, Samarth Sinha, Animesh Garg et al.

Offline reinforcement learning leverages large datasets to train policies without interactions with the environment. The learned policies may then be deployed in real-world settings where interactions are costly or dangerous. Current algorithms over-fit to the training dataset and as a consequence perform poorly when deployed to out-of-distribution generalizations of the environment. We aim to address these limitations by learning a Koopman latent representation which allows us to infer symmetries of the system's underlying dynamic. The latter is then utilized to extend the otherwise static offline dataset during training; this constitutes a novel data augmentation framework which reflects the system's dynamic and is thus to be interpreted as an exploration of the environments phase space. To obtain the symmetries we employ Koopman theory in which nonlinear dynamics are represented in terms of a linear operator acting on the space of measurement functions of the system and thus symmetries of the dynamics may be inferred directly. We provide novel theoretical results on the existence and nature of symmetries relevant for control systems such as reinforcement learning settings. Moreover, we empirically evaluate our method on several benchmark offline reinforcement learning tasks and datasets including D4RL, Metaworld and Robosuite and find that by using our framework we consistently improve the state-of-the-art of model-free Q-learning methods.

Keisuke Fujii, Naoya Takeishi, Kazushi Tsutsui et al.

Extracting the interaction rules of biological agents from movement sequences pose challenges in various domains. Granger causality is a practical framework for analyzing the interactions from observed time-series data; however, this framework ignores the structures and assumptions of the generative process in animal behaviors, which may lead to interpretational problems and sometimes erroneous assessments of causality. In this paper, we propose a new framework for learning Granger causality from multi-animal trajectories via augmented theory-based behavioral models with interpretable data-driven models. We adopt an approach for augmenting incomplete multi-agent behavioral models described by time-varying dynamical systems with neural networks. For efficient and interpretable learning, our model leverages theory-based architectures separating navigation and motion processes, and the theory-guided regularization for reliable behavioral modeling. This can provide interpretable signs of Granger-causal effects over time, i.e., when specific others cause the approach or separation. In experiments using synthetic datasets, our method achieved better performance than various baselines. We then analyzed multi-animal datasets of mice, flies, birds, and bats, which verified our method and obtained novel biological insights.

Motoya Ohnishi, Isao Ishikawa, Kendall Lowrey et al.

Most modern reinforcement learning algorithms optimize a cumulative single-step cost along a trajectory. The optimized motions are often 'unnatural', representing, for example, behaviors with sudden accelerations that waste energy and lack predictability. In this work, we present a novel paradigm of controlling nonlinear systems via the minimization of the Koopman spectrum cost: a cost over the Koopman operator of the controlled dynamics. This induces a broader class of dynamical behaviors that evolve over stable manifolds such as nonlinear oscillators, closed loops, and smooth movements. We demonstrate that some dynamics characterizations that are not possible with a cumulative cost are feasible in this paradigm, which generalizes the classical eigenstructure and pole assignments to nonlinear decision making. Moreover, we present a sample efficient online learning algorithm for our problem that enjoys a sub-linear regret bound under some structural assumptions.

Matthias Weissenbacher, Yoshinobu Kawahara

In this work we discuss the incorporation of quadratic neurons into policy networks in the context of model-free actor-critic reinforcement learning. Quadratic neurons admit an explicit quadratic function approximation in contrast to conventional approaches where the the non-linearity is induced by the activation functions. We perform empiric experiments on several MuJoCo continuous control tasks and find that when quadratic neurons are added to MLP policy networks those outperform the baseline MLP whilst admitting a smaller number of parameters. The top returned reward is in average increased by $5.8\%$ while being about $21\%$ more sample efficient. Moreover, it can maintain its advantage against added action and observation noise.

Naoya Takeishi, Keisuke Fujii, Koh Takeuchi et al.

Extracting coherent patterns is one of the standard approaches towards understanding spatio-temporal data. Dynamic mode decomposition (DMD) is a powerful tool for extracting coherent patterns, but the original DMD and most of its variants do not consider label information, which is often available as side information of spatio-temporal data. In this work, we propose a new method for extracting distinctive coherent patterns from labeled spatio-temporal data collections, such that they contribute to major differences in a labeled set of dynamics. We achieve such pattern extraction by incorporating discriminant analysis into DMD. To this end, we define a kernel function on subspaces spanned by sets of dynamic modes and develop an objective to take both reconstruction goodness as DMD and class-separation goodness as discriminant analysis into account. We illustrate our method using a synthetic dataset and several real-world datasets. The proposed method can be a useful tool for exploratory data analysis for understanding spatio-temporal data.

Tomoharu Iwata, Yoshinobu Kawahara

Koopman spectral analysis has attracted attention for nonlinear dynamical systems since we can analyze nonlinear dynamics with a linear regime by embedding data into a Koopman space by a nonlinear function. For the analysis, we need to find appropriate embedding functions. Although several neural network-based methods have been proposed for learning embedding functions, existing methods require long time-series for training neural networks. This limitation prohibits performing Koopman spectral analysis in applications where only short time-series are available. In this paper, we propose a meta-learning method for estimating embedding functions from unseen short time-series by exploiting knowledge learned from related but different time-series. With the proposed method, a representation of a given short time-series is obtained by a bidirectional LSTM for extracting its properties. The embedding function of the short time-series is modeled by a neural network that depends on the time-series representation. By sharing the LSTM and neural networks across multiple time-series, we can learn common knowledge from different time-series while modeling time-series-specific embedding functions with the time-series representation. Our model is trained such that the expected test prediction error is minimized with the episodic training framework. We experimentally demonstrate that the proposed method achieves better performance in terms of eigenvalue estimation and future prediction than existing methods.

Yuka Hashimoto, Isao Ishikawa, Masahiro Ikeda et al.

Kernel methods have been among the most popular techniques in machine learning, where learning tasks are solved using the property of reproducing kernel Hilbert space (RKHS). In this paper, we propose a novel data analysis framework with reproducing kernel Hilbert $C^*$-module (RKHM) and kernel mean embedding (KME) in RKHM. Since RKHM contains richer information than RKHS or vector-valued RKHS (vvRKHS), analysis with RKHM enables us to capture and extract structural properties in such as functional data. We show a branch of theories for RKHM to apply to data analysis, including the representer theorem, and the injectivity and universality of the proposed KME. We also show RKHM generalizes RKHS and vvRKHS. Then, we provide concrete procedures for employing RKHM and the proposed KME to data analysis.

Tomoharu Iwata, Yoshinobu Kawahara

Koopman spectral analysis has attracted attention for understanding nonlinear dynamical systems by which we can analyze nonlinear dynamics with a linear regime by lifting observations using a nonlinear function. For analysis, we need to find an appropriate lift function. Although several methods have been proposed for estimating a lift function based on neural networks, the existing methods train neural networks without spectral analysis. In this paper, we propose neural dynamic mode decomposition, in which neural networks are trained such that the forecast error is minimized when the dynamics is modeled based on spectral decomposition in the lifted space. With our proposed method, the forecast error is backpropagated through the neural networks and the spectral decomposition, enabling end-to-end learning of Koopman spectral analysis. When information is available on the frequencies or the growth rates of the dynamics, the proposed method can exploit it as regularizers for training. We also propose an extension of our approach when observations are influenced by exogenous control time-series. Our experiments demonstrate the effectiveness of our proposed method in terms of eigenvalue estimation and forecast performance.

Yuka Hashimoto, Isao Ishikawa, Masahiro Ikeda et al.

Kernel mean embedding (KME) is a powerful tool to analyze probability measures for data, where the measures are conventionally embedded into a reproducing kernel Hilbert space (RKHS). In this paper, we generalize KME to that of von Neumann-algebra-valued measures into reproducing kernel Hilbert modules (RKHMs), which provides an inner product and distance between von Neumann-algebra-valued measures. Von Neumann-algebra-valued measures can, for example, encode relations between arbitrary pairs of variables in a multivariate distribution or positive operator-valued measures for quantum mechanics. Thus, this allows us to perform probabilistic analyses explicitly reflected with higher-order interactions among variables, and provides a way of applying machine learning frameworks to problems in quantum mechanics. We also show that the injectivity of the existing KME and the universality of RKHS are generalized to RKHM, which confirms many useful features of the existing KME remain in our generalized KME. And, we investigate the empirical performance of our methods using synthetic and real-world data.

Keisuke Fujii, Naoya Takeishi, Yoshinobu Kawahara et al.

Extracting the rules of real-world multi-agent behaviors is a current challenge in various scientific and engineering fields. Biological agents independently have limited observation and mechanical constraints; however, most of the conventional data-driven models ignore such assumptions, resulting in lack of biological plausibility and model interpretability for behavioral analyses. Here we propose sequential generative models with partial observation and mechanical constraints in a decentralized manner, which can model agents' cognition and body dynamics, and predict biologically plausible behaviors. We formulate this as a decentralized multi-agent imitation-learning problem, leveraging binary partial observation and decentralized policy models based on hierarchical variational recurrent neural networks with physical and biomechanical penalties. Using real-world basketball and soccer datasets, we show the effectiveness of our method in terms of the constraint violations, long-term trajectory prediction, and partial observation. Our approach can be used as a multi-agent simulator to generate realistic trajectories using real-world data.

Naoya Takeishi, Yoshinobu Kawahara

Invariance and stability are essential notions in dynamical systems study, and thus it is of great interest to learn a dynamics model with a stable invariant set. However, existing methods can only handle the stability of an equilibrium. In this paper, we propose a method to ensure that a dynamics model has a stable invariant set of general classes such as limit cycles and line attractors. We start with the approach by Manek and Kolter (2019), where they use a learnable Lyapunov function to make a model stable with regard to an equilibrium. We generalize it for general sets by introducing projection onto them. To resolve the difficulty of specifying a to-be stable invariant set analytically, we propose defining such a set as a primitive shape (e.g., sphere) in a latent space and learning the transformation between the original and latent spaces. It enables us to compute the projection easily, and at the same time, we can maintain the model's flexibility using various invertible neural networks for the transformation. We present experimental results that show the validity of the proposed method and the usefulness for long-term prediction.

Naoya Takeishi, Yoshinobu Kawahara

In anomaly detection, the degree of irregularity is often summarized as a real-valued anomaly score. We address the problem of attributing such anomaly scores to input features for interpreting the results of anomaly detection. We particularly investigate the use of the Shapley value for attributing anomaly scores of semi-supervised detection methods. We propose a characteristic function specifically designed for attributing anomaly scores. The idea is to approximate the absence of some features by locally minimizing the anomaly score with regard to the to-be-absent features. We examine the applicability of the proposed characteristic function and other general approaches for interpreting anomaly scores on multiple datasets and multiple anomaly detection methods. The results indicate the potential utility of the attribution methods including the proposed one.

Yuka Hashimoto, Isao Ishikawa, Masahiro Ikeda et al.

Kernel methods have been among the most popular techniques in machine learning, where learning tasks are solved using the property of reproducing kernel Hilbert space (RKHS). In this paper, we propose a novel data analysis framework with reproducing kernel Hilbert $C^*$-module (RKHM), which is another generalization of RKHS than vector-valued RKHS (vv-RKHS). Analysis with RKHMs enables us to deal with structures among variables more explicitly than vv-RKHS. We show the theoretical validity for the construction of orthonormal systems in Hilbert $C^*$-modules, and derive concrete procedures for orthonormalization in RKHMs with those theoretical properties in numerical computations. Moreover, we apply those to generalize with RKHM kernel principal component analysis and the analysis of dynamical systems with Perron-Frobenius operators. The empirical performance of our methods is also investigated by using synthetic and real-world data.

Yuka Hashimoto, Isao Ishikawa, Masahiro Ikeda et al.

Operator-theoretic analysis of nonlinear dynamical systems has attracted much attention in a variety of engineering and scientific fields, endowed with practical estimation methods using data such as dynamic mode decomposition. In this paper, we address a lifted representation of nonlinear dynamical systems with random noise based on transfer operators, and develop a novel Krylov subspace method for estimating the operators using finite data, with consideration of the unboundedness of operators. For this purpose, we first consider Perron-Frobenius operators with kernel-mean embeddings for such systems. We then extend the Arnoldi method, which is the most classical type of Kryov subspace method, so that it can be applied to the current case. Meanwhile, the Arnoldi method requires the assumption that the operator is bounded, which is not necessarily satisfied for transfer operators on nonlinear systems. We accordingly develop the shift-invert Arnoldi method for Perron-Frobenius operators to avoid this problem. Also, we describe an approach of evaluating predictive accuracy by estimated operators on the basis of the maximum mean discrepancy, which is applicable, for example, to anomaly detection in complex systems. The empirical performance of our methods is investigated using synthetic and real-world healthcare data.

Isao Ishikawa, Akinori Tanaka, Masahiro Ikeda et al.

Development of metrics for structural data-generating mechanisms is fundamental in machine learning and the related fields. In this paper, we give a general framework to construct metrics on random nonlinear dynamical systems, defined with the Perron-Frobenius operators in vector-valued reproducing kernel Hilbert spaces (vvRKHSs). We employ vvRKHSs to design mathematically manageable metrics and also to introduce operator-valued kernels, which enables us to handle randomness in systems. Our metric provides an extension of the existing metrics for deterministic systems, and gives a specification of the kernel maximal mean discrepancy of random processes. Moreover, by considering the time-wise independence of random processes, we clarify a connection between our metric and the independence criteria with kernels such as Hilbert-Schmidt independence criteria. We empirically illustrate our metric with synthetic data, and evaluate it in the context of the independence test for random processes. We also evaluate the performance with real time seris datas via clusering tasks.

Keisuke Fujii, Naoya Takeishi, Motokazu Hojo et al.

Understanding biological network dynamics is a fundamental issue in various scientific and engineering fields. Network theory is capable of revealing the relationship between elements and their propagation; however, for complex collective motions, the network properties often transiently and complexly change. A fundamental question addressed here pertains to the classification of collective motion network based on physically-interpretable dynamical properties. Here we apply a data-driven spectral analysis called graph dynamic mode decomposition, which obtains the dynamical properties for collective motion classification. Using a ballgame as an example, we classified the strategic collective motions in different global behaviours and discovered that, in addition to the physical properties, the contextual node information was critical for classification. Furthermore, we discovered the label-specific stronger spectra in the relationship among the nearest agents, providing physical and semantic interpretations. Our approach contributes to the understanding of principles of biological complex network dynamics from the perspective of nonlinear dynamical systems.

Naoya Uematsu, Shunji Umetani, Yoshinobu Kawahara

When approaching to problems in computer science, we often encounter situations where a subset of a finite set maximizing some utility function needs to be selected. Some of such utility functions are known to be approximately submodular. For the problem of maximizing an approximately submodular function (ASFM problem), a greedy algorithm quickly finds good feasible solutions for many instances while guaranteeing ($1-e^{-γ}$)-approximation ratio for a given submodular ratio $γ$. However, we still encounter its applications that ask more accurate or exactly optimal solutions within a reasonable computation time. In this paper, we present an efficient branch-and-cut algorithm for the non-decreasing ASFM problem based on its binary integer programming (BIP) formulation with an exponential number of constraints. To this end, we first derive a BIP formulation of the ASFM problem and then, develop an improved constraint generation algorithm that starts from a reduced BIP problem with a small subset of constraints and repeats solving the reduced BIP problem while adding a promising set of constraints at each iteration. Moreover, we incorporate it into a branch-and-cut algorithm to attain good upper bounds while solving a smaller number of nodes of a search tree. The computational results for three types of well-known benchmark instances show that our algorithm performs better than the conventional exact algorithms.

Naoya Takeishi, Yoshinobu Kawahara

Prior domain knowledge can greatly help to learn generative models. However, it is often too costly to hard-code prior knowledge as a specific model architecture, so we often have to use general-purpose models. In this paper, we propose a method to incorporate prior knowledge of feature relations into the learning of general-purpose generative models. To this end, we formulate a regularizer that makes the marginals of a generative model to follow prescribed relative dependence of features. It can be incorporated into off-the-shelf learning methods of many generative models, including variational autoencoders and generative adversarial networks, as its gradients can be computed using standard backpropagation techniques. We show the effectiveness of the proposed method with experiments on multiple types of datasets and generative models.

Naoya Uematsu, Shunji Umetani, Yoshinobu Kawahara

The submodular function maximization is an attractive optimization model that appears in many real applications. Although a variety of greedy algorithms quickly find good feasible solutions for many instances while guaranteeing (1-1/e)-approximation ratio, we still encounter many real applications that ask optimal or better feasible solutions within reasonable computation time. In this paper, we present an efficient branch-and-bound algorithm for the non-decreasing submodular function maximization problem based on its binary integer programming (BIP) formulation with a huge number of constraints. Nemhauser and Wolsey developed an exact algorithm called the constraint generation algorithm that starts from a reduced BIP problem with a small subset of constraints taken from the constraints and repeats solving a reduced BIP problem while adding a new constraint at each iteration. However, their algorithm is still computationally expensive due to many reduced BIP problems to be solved. To overcome this, we propose an improved constraint generation algorithm to add a promising set of constraints at each iteration. We incorporate it into a branch-and-bound algorithm to attain good upper bounds while solving a smaller number of reduced BIP problems. According to computational results for well-known benchmark instances, our algorithm achieved better performance than the state-of-the-art exact algorithms.

Keisuke Fujii, Yoshinobu Kawahara

Understanding nonlinear dynamical systems (NLDSs) is challenging in a variety of engineering and scientific fields. Dynamic mode decomposition (DMD), which is a numerical algorithm for the spectral analysis of Koopman operators, has been attracting attention as a way of obtaining global modal descriptions of NLDSs without requiring explicit prior knowledge. However, since existing DMD algorithms are in principle formulated based on the concatenation of scalar observables, it is not directly applicable to data with dependent structures among observables, which take, for example, the form of a sequence of graphs. In this paper, we formulate Koopman spectral analysis for NLDSs with structures among observables and propose an estimation algorithm for this problem. This method can extract and visualize the underlying low-dimensional global dynamics of NLDSs with structures among observables from data, which can be useful in understanding the underlying dynamics of such NLDSs. To this end, we first formulate the problem of estimating spectra of the Koopman operator defined in vector-valued reproducing kernel Hilbert spaces, and then develop an estimation procedure for this problem by reformulating tensor-based DMD. As a special case of our method, we propose the method named as Graph DMD, which is a numerical algorithm for Koopman spectral analysis of graph dynamical systems, using a sequence of adjacency matrices. We investigate the empirical performance of our method by using synthetic and real-world data.

Isao Ishikawa, Keisuke Fujii, Masahiro Ikeda et al.

The development of a metric for structural data is a long-term problem in pattern recognition and machine learning. In this paper, we develop a general metric for comparing nonlinear dynamical systems that is defined with Perron-Frobenius operators in reproducing kernel Hilbert spaces. Our metric includes the existing fundamental metrics for dynamical systems, which are basically defined with principal angles between some appropriately-chosen subspaces, as its special cases. We also describe the estimation of our metric from finite data. We empirically illustrate our metric with an example of rotation dynamics in a unit disk in a complex plane, and evaluate the performance with real-world time-series data.

Naoya Takeishi, Yoshinobu Kawahara, Takehisa Yairi

Spectral decomposition of the Koopman operator is attracting attention as a tool for the analysis of nonlinear dynamical systems. Dynamic mode decomposition is a popular numerical algorithm for Koopman spectral analysis; however, we often need to prepare nonlinear observables manually according to the underlying dynamics, which is not always possible since we may not have any a priori knowledge about them. In this paper, we propose a fully data-driven method for Koopman spectral analysis based on the principle of learning Koopman invariant subspaces from observed data. To this end, we propose minimization of the residual sum of squares of linear least-squares regression to estimate a set of functions that transforms data into a form in which the linear regression fits well. We introduce an implementation with neural networks and evaluate performance empirically using nonlinear dynamical systems and applications.

Yoshinobu Kawahara, Yutaro Yamaguchi

The proximal problem for structured penalties obtained via convex relaxations of submodular functions is known to be equivalent to minimizing separable convex functions over the corresponding submodular polyhedra. In this paper, we reveal a comprehensive class of structured penalties for which penalties this problem can be solved via an efficiently solvable class of parametric maxflow optimization. We then show that the parametric maxflow algorithm proposed by Gallo et al. and its variants, which runs, in the worst-case, at the cost of only a constant factor of a single computation of the corresponding maxflow optimization, can be adapted to solve the proximal problems for those penalties. Several existing structured penalties satisfy these conditions; thus, regularized learning with these penalties is solvable quickly using the parametric maxflow algorithm. We also investigate the empirical runtime performance of the proposed framework.

Shohei Shimizu, Aapo Hyvarinen, Yoshinobu Kawahara

Structural equation models and Bayesian networks have been widely used to analyze causal relations between continuous variables. In such frameworks, linear acyclic models are typically used to model the datagenerating process of variables. Recently, it was shown that use of non-Gaussianity identifies a causal ordering of variables in a linear acyclic model without using any prior knowledge on the network structure, which is not the case with conventional methods. However, existing estimation methods are based on iterative search algorithms and may not converge to a correct solution in a finite number of steps. In this paper, we propose a new direct method to estimate a causal ordering based on non-Gaussianity. In contrast to the previous methods, our algorithm requires no algorithmic parameters and is guaranteed to converge to the right solution within a small fixed number of steps if the data strictly follows the model.

Takanori Inazumi, Takashi Washio, Shohei Shimizu et al.

Discovering causal relations among observed variables in a given data set is a major objective in studies of statistics and artificial intelligence. Recently, some techniques to discover a unique causal model have been explored based on non-Gaussianity of the observed data distribution. However, most of these are limited to continuous data. In this paper, we present a novel causal model for binary data and propose an efficient new approach to deriving the unique causal model governing a given binary data set under skew distributions of external binary noises. Experimental evaluation shows excellent performance for both artificial and real world data sets.

Kiyohito Nagano, Yoshinobu Kawahara

A number of discrete and continuous optimization problems in machine learning are related to convex minimization problems under submodular constraints. In this paper, we deal with a submodular function with a directed graph structure, and we show that a wide range of convex optimization problems under submodular constraints can be solved much more efficiently than general submodular optimization methods by a reduction to a maximum flow problem. Furthermore, we give some applications, including sparse optimization methods, in which the proposed methods are effective. Additionally, we evaluate the performance of the proposed method through computational experiments.

Takanori Inazumi, Takashi Washio, Shohei Shimizu et al.

Discovering causal relations among observed variables in a given data set is a main topic in studies of statistics and artificial intelligence. Recently, some techniques to discover an identifiable causal structure have been explored based on non-Gaussianity of the observed data distribution. However, most of these are limited to continuous data. In this paper, we present a novel causal model for binary data and propose a new approach to derive an identifiable causal structure governing the data based on skew Bernoulli distributions of external noise. Experimental evaluation shows excellent performance for both artificial and real world data sets.