Thiparat Chotibut

Teerachote Pakornchote, Natthaphon Choomphon-anomakhun, Sorrjit Arrerut et al.

The crystal diffusion variational autoencoder (CDVAE) is a machine learning model that leverages score matching to generate realistic crystal structures that preserve crystal symmetry. In this study, we leverage novel diffusion probabilistic (DP) models to denoise atomic coordinates rather than adopting the standard score matching approach in CDVAE. Our proposed DP-CDVAE model can reconstruct and generate crystal structures whose qualities are statistically comparable to those of the original CDVAE. Furthermore, notably, when comparing the carbon structures generated by the DP-CDVAE model with relaxed structures obtained from density functional theory calculations, we find that the DP-CDVAE generated structures are remarkably closer to their respective ground states. The energy differences between these structures and the true ground states are, on average, 68.1 meV/atom lower than those generated by the original CDVAE. This significant improvement in the energy accuracy highlights the effectiveness of the DP-CDVAE model in generating crystal structures that better represent their ground-state configurations.

Apimuk Sornsaeng, Ninnat Dangniam, Thiparat Chotibut

Next Generation Reservoir Computing (NG-RC) is a modern class of model-free machine learning that enables an accurate forecasting of time series data generated by dynamical systems. We demonstrate that NG-RC can accurately predict full many-body quantum dynamics in both integrable and chaotic systems. This is in contrast to the conventional application of reservoir computing that concentrates on the prediction of the dynamics of observables. In addition, we apply a technique which we refer to as skipping ahead to predict far future states accurately without the need to extract information about the intermediate states. However, adopting a classical NG-RC for many-body quantum dynamics prediction is computationally prohibitive due to the large Hilbert space of sample input data. In this work, we propose an end-to-end quantum algorithm for many-body quantum dynamics forecasting with a quantum computational speedup via the block-encoding technique. This proposal presents an efficient model-free quantum scheme to forecast quantum dynamics coherently, bypassing inductive biases incurred in a model-based approach.

Teerachote Pakornchote, Annop Ektarawong, Thiparat Chotibut

Accurately predicting the elastic properties of crystalline solids is vital for computational materials science. However, traditional atomistic scale ab initio approaches are computationally intensive, especially for studying complex materials with a large number of atoms in a unit cell. We introduce a novel data-driven approach to efficiently predict the elastic properties of crystal structures using SE(3)-equivariant graph neural networks (GNNs). This approach yields important scalar elastic moduli with the accuracy comparable to recent data-driven studies. Importantly, our symmetry-aware GNNs model also enables the prediction of the strain energy density (SED) and the associated elastic constants, the fundamental tensorial quantities that are significantly influenced by a material's crystallographic group. The model consistently distinguishes independent elements of SED tensors, in accordance with the symmetry of the crystal structures. Finally, our deep learning model possesses meaningful latent features, offering an interpretable prediction of the elastic properties.

Jakub Bielawski, Thiparat Chotibut, Fryderyk Falniowski et al.

We investigate a family of one dimensional maps for which the bifurcation diagram looks differently than the usual ones. We describe and exemplify various unique and interesting phenomena arising for this family of maps.

Hela Mhiri, Ricard Puig, Sacha Lerch et al.

Barren plateaus are fundamentally a statement about quantum loss landscapes on average but there can, and generally will, exist patches of barren plateau landscapes with substantial gradients. Previous work has studied certain classes of parameterized quantum circuits and found example regions where gradients vanish at worst polynomially in system size. Here we present a general bound that unifies all these previous cases and that can tackle physically-motivated ansätze that could not be analyzed previously. Concretely, we analytically prove a lower-bound on the variance of the loss that can be used to show that in a non-exponentially narrow region around a point with curvature the loss variance cannot decay exponentially fast. This result is complemented by numerics and an upper-bound that suggest that any loss function with a barren plateau will have exponentially vanishing gradients in any constant radius subregion. Our work thus suggests that while there are hopes to be able to warm-start variational quantum algorithms, any initialization strategy that cannot get increasingly close to the region of attraction with increasing problem size is likely inadequate.

Weijie Xiong, Zoë Holmes, Armando Angrisani et al.

Scrambling quantum systems have attracted attention as effective substrates for temporal information processing. Here we consider a quantum reservoir processing framework that captures a broad range of physical computing models with quantum systems. We examine the scalability and memory retention of the model with scrambling reservoirs modelled by high-order unitary designs in both noiseless and noisy settings. In the former regime, we show that measurement readouts become exponentially concentrated with increasing reservoir size, yet strikingly do not worsen with the reservoir iterations. Thus, while repeatedly reusing a small scrambling reservoir with quantum data might be viable, scaling up the problem size deteriorates generalization unless one can afford an exponential shot overhead. In contrast, the memory of early inputs and initial states decays exponentially in both reservoir size and reservoir iterations. In the noisy regime, we also prove that memory decays exponentially in time for local noisy channels. These results required us to introduce new proof techniques for bounding concentration in temporal quantum models.

Krai Cheamsawat, Thiparat Chotibut

Quantum reservoir computing (QRC) has emerged as a promising paradigm for harnessing near-term quantum devices to tackle temporal machine learning tasks. Yet identifying the mechanisms that underlie enhanced performance remains challenging, particularly in many-body open systems where nonlinear interactions and dissipation intertwine in complex ways. Here, we investigate a minimal model of a driven-dissipative quantum reservoir described by two coupled Kerr-nonlinear oscillators, an experimentally realizable platform that features controllable coupling, intrinsic nonlinearity, and tunable photon loss. Using Partial Information Decomposition (PID), we examine how different dynamical regimes encode input drive signals in terms of redundancy (information shared by each oscillator) and synergy (information accessible only through their joint observation). Our key results show that, near a critical point marking a dynamical bifurcation, the system transitions from predominantly redundant to synergistic encoding. We further demonstrate that synergy amplifies short-term responsiveness, thereby enhancing immediate memory retention, whereas strong dissipation leads to more redundant encoding that supports long-term memory retention. These findings elucidate how the interplay of instability and dissipation shapes information processing in small quantum systems, providing a fine-grained, information-theoretic perspective for analyzing and designing QRC platforms.

Kasidit Srimahajariyapong, Supanut Thanasilp, Thiparat Chotibut

Variational quantum algorithms (VQAs) promise near-term quantum advantage, yet parametrized quantum states commonly built from the digital gate-based approach often suffer from scalability issues such as barren plateaus, where the loss landscape becomes flat. We study an analog VQA ansätze composed of $M$ quenches of a disordered Ising chain, whose dynamics is native to several quantum simulation platforms. By tuning the disorder strength we place each quench in either a thermalized phase or a many-body-localized (MBL) phase and analyse (i) the ansätze's expressivity and (ii) the scaling of loss variance. Numerics shows that both phases reach maximal expressivity at large $M$, but barren plateaus emerge at far smaller $M$ in the thermalized phase than in the MBL phase. Exploiting this gap, we propose an MBL initialisation strategy: initialise the ansätze in the MBL regime at intermediate quench $M$, enabling an initial trainability while retaining sufficient expressivity for subsequent optimization. The results link quantum phases of matter and VQA trainability, and provide practical guidelines for scaling analog-hardware VQAs.

Krit Tangsongcharoen, Teerachote Pakornchote, Chayanon Atthapak et al.

Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materials science. We introduce CrystalGRW, a diffusion-based generative model on Riemannian manifolds that proposes novel crystal configurations and can predict stable phases validated by density functional theory. The crystal properties, such as fractional coordinates, atomic types, and lattice matrices, are represented on suitable Riemannian manifolds, ensuring that new predictions generated through the diffusion process preserve the periodicity of crystal structures. We incorporate an equivariant graph neural network to also account for rotational and translational symmetries during the generation process. CrystalGRW demonstrates the ability to generate realistic crystal structures that are close to their ground states with accuracy comparable to existing models, while also enabling conditional control, such as specifying a desired crystallographic point group. These features help accelerate materials discovery and inverse design by offering stable, symmetry-consistent crystal candidates for experimental validation.

Thiparat Chotibut, Oleg Evnin, Weerawit Horinouchi

Training recurrent neuronal networks consisting of excitatory (E) and inhibitory (I) units with additive noise for working memory computation slows and diversifies inhibitory timescales, leading to improved task performance that is attributed to emergent marginally stable equilibria [PNAS 122 (2025) e2316745122]. Yet the link between trained network characteristics and their roles in shaping desirable dynamical landscapes remains unexplored. Here, we investigate the Jacobian matrices describing the dynamics near these equilibria and show that they are sparse, non-Hermitian rectangular-block matrices modified by heterogeneous synaptic decay timescales and activation-function gains. We specify a random matrix ensemble that faithfully captures the spectra of trained Jacobian matrices, arising from the inhibitory core - excitatory periphery network motif (pruned E weights, broadly distributed I weights) observed post-training. An analytic theory of this ensemble is developed using statistical field theory methods: a Hermitized resolvent representation of the spectral density processed with a supersymmetry-based treatment in the style of Fyodorov and Mirlin. In this manner, an analytic description of the spectral edge is obtained, relating statistical parameters of the Jacobians (sparsity, weight variances, E/I ratio, and the distributions of timescales and gains) to near-critical features of the equilibria essential for robust working memory computation.

Weijie Xiong, Giorgio Facelli, Mehrad Sahebi et al.

Quantum Extreme Learning Machines (QELMs) have emerged as a promising framework for quantum machine learning. Their appeal lies in the rich feature map induced by the dynamics of a quantum substrate - the quantum reservoir - and the efficient post-measurement training via linear regression. Here we study the expressivity of QELMs by decomposing the prediction of QELMs into a Fourier series. We show that the achievable Fourier frequencies are determined by the data encoding scheme, while Fourier coefficients depend on both the reservoir and the measurement. Notably, the expressivity of QELMs is fundamentally limited by the number of Fourier frequencies and the number of observables, while the complexity of the prediction hinges on the reservoir. As a cautionary note on scalability, we identify four sources that can lead to the exponential concentration of the observables as the system size grows (randomness, hardware noise, entanglement, and global measurements) and show how this can turn QELMs into useless input-agnostic oracles. In particular, our result on the reservoir-induced concentration strongly indicates that quantum reservoirs drawn from a highly random ensemble make QELM models unscalable. Our analysis elucidates the potential and fundamental limitations of QELMs, and lays the groundwork for systematically exploring quantum reservoir systems for other machine learning tasks.

Jirawat Tangpanitanon, Chanatip Mangkang, Pradeep Bhadola et al.

Despite empirical successes of recurrent neural networks (RNNs) in natural language processing (NLP), theoretical understanding of RNNs is still limited due to intrinsically complex non-linear computations. We systematically analyze RNNs' behaviors in a ubiquitous NLP task, the sentiment analysis of movie reviews, via the mapping between a class of RNNs called recurrent arithmetic circuits (RACs) and a matrix product state (MPS). Using the von-Neumann entanglement entropy (EE) as a proxy for information propagation, we show that single-layer RACs possess a maximum information propagation capacity, reflected by the saturation of the EE. Enlarging the bond dimension beyond the EE saturation threshold does not increase model prediction accuracies, so a minimal model that best estimates the data statistics can be inferred. Although the saturated EE is smaller than the maximum EE allowed by the area law, our minimal model still achieves ~99% training accuracies in realistic sentiment analysis data sets. Thus, low EE is not a warrant against the adoption of single-layer RACs for NLP. Contrary to a common belief that long-range information propagation is the main source of RNNs' successes, we show that single-layer RACs harness high expressiveness from the subtle interplay between the information propagation and the word vector embeddings. Our work sheds light on the phenomenology of learning in RACs, and more generally on the explainability of RNNs for NLP, using tools from many-body quantum physics.

Apimuk Sornsaeng, Ninnat Dangniam, Pantita Palittapongarnpim et al.

Inspired by random walk on graphs, diffusion map (DM) is a class of unsupervised machine learning that offers automatic identification of low-dimensional data structure hidden in a high-dimensional dataset. In recent years, among its many applications, DM has been successfully applied to discover relevant order parameters in many-body systems, enabling automatic classification of quantum phases of matter. However, classical DM algorithm is computationally prohibitive for a large dataset, and any reduction of the time complexity would be desirable. With a quantum computational speedup in mind, we propose a quantum algorithm for DM, termed quantum diffusion map (qDM). Our qDM takes as an input $N$ classical data vectors, performs an eigen-decomposition of the Markov transition matrix in time $O(\log^3 N)$, and classically constructs the diffusion map via the readout (tomography) of the eigenvectors, giving a total expected runtime proportional to $N^2 \text{polylog}\, N$. Lastly, quantum subroutines in qDM for constructing a Markov transition matrix, and for analyzing its spectral properties can also be useful for other random walk-based algorithms.

Jakub Bielawski, Thiparat Chotibut, Fryderyk Falniowski et al.

We study the emergence of chaotic behavior of Follow-the-Regularized Leader (FoReL) dynamics in games. We focus on the effects of increasing the population size or the scale of costs in congestion games, and generalize recent results on unstable, chaotic behaviors in the Multiplicative Weights Update dynamics to a much larger class of FoReL dynamics. We establish that, even in simple linear non-atomic congestion games with two parallel links and any fixed learning rate, unless the game is fully symmetric, increasing the population size or the scale of costs causes learning dynamics to become unstable and eventually chaotic, in the sense of Li-Yorke and positive topological entropy. Furthermore, we show the existence of novel non-standard phenomena such as the coexistence of stable Nash equilibria and chaos in the same game. We also observe the simultaneous creation of a chaotic attractor as another chaotic attractor gets destroyed. Lastly, although FoReL dynamics can be strange and non-equilibrating, we prove that the time average still converges to an exact equilibrium for any choice of learning rate and any scale of costs.

Zuozhu Liu, Thiparat Chotibut, Christopher Hillar et al.

Motivated by the celebrated discrete-time model of nervous activity outlined by McCulloch and Pitts in 1943, we propose a novel continuous-time model, the McCulloch-Pitts network (MPN), for sequence learning in spiking neural networks. Our model has a local learning rule, such that the synaptic weight updates depend only on the information directly accessible by the synapse. By exploiting asymmetry in the connections between binary neurons, we show that MPN can be trained to robustly memorize multiple spatiotemporal patterns of binary vectors, generalizing the ability of the symmetric Hopfield network to memorize static spatial patterns. In addition, we demonstrate that the model can efficiently learn sequences of binary pictures as well as generative models for experimental neural spike-train data. Our learning rule is consistent with spike-timing-dependent plasticity (STDP), thus providing a theoretical ground for the systematic design of biologically inspired networks with large and robust long-range sequence storage capacity.

Mirco Milletarí, Thiparat Chotibut, Paolo E. Trevisanutto

We present a Statistical Mechanics (SM) model of deep neural networks, connecting the energy-based and the feed forward networks (FFN) approach. We infer that FFN can be understood as performing three basic steps: encoding, representation validation and propagation. From the meanfield solution of the model, we obtain a set of natural activations -- such as Sigmoid, $\tanh$ and ReLu -- together with the state-of-the-art, Swish; this represents the expected information propagating through the network and tends to ReLu in the limit of zero noise.We study the spectrum of the Hessian on an associated classification task, showing that Swish allows for more consistent performances over a wider range of network architectures.