In the modelling of stochastic phenomena, such as quasi-reaction systems, parameter estimation of kinetic rates can be challenging, particularly when the time gap between consecutive measurements is large. Local linear approximation approaches account for the stochasticity in the system but fail to capture the nonlinear nature of the underlying process. At the mean level, the dynamics of the system can be described by a system of ODEs, which have an explicit solution only for simple unitary systems. An analytical solution for generic quasi-reaction systems is proposed via a first order Taylor approximation of the hazard rate. This allows a nonlinear forward prediction of the future dynamics given the current state of the system. Predictions and corresponding observations are embedded in a nonlinear least-squares approach for parameter estimation. The performance of the algorithm is compared to existing SDE and ODE-based methods via a simulation study. Besides the increased computational efficiency of the approach, the results show an improvement in the kinetic rate estimation, particularly for data observed at large time intervals. Additionally, the availability of an explicit solution makes the method robust to stiffness, which is often present in biological systems. An illustration on Rhesus Macaque data shows the applicability of the approach to the study of cell differentiation.
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Generative diffusion models apply the concept of Langevin dynamics in physics to machine leaning, attracting a lot of interests from engineering, statistics and physics, but a complete picture about inherent mechanisms is still lacking. In this paper, we provide a transparent physics analysis of diffusion models, formulating the fluctuation theorem, entropy production, equilibrium measure, and Franz-Parisi potential to understand the dynamic process and intrinsic phase transitions. Our analysis is rooted in a path integral representation of both forward and backward dynamics, and in treating the reverse diffusion generative process as a statistical inference, where the time-dependent state variables serve as quenched disorder akin to that in spin glass theory. Our study thus links stochastic thermodynamics, statistical inference and geometry based analysis together to yield a coherent picture about how the generative diffusion models work.
Understanding the capabilities of classical simulation methods is key to identifying where quantum computers are advantageous. Not only does this ensure that quantum computers are used only where necessary, but also one can potentially identify subroutines that can be offloaded onto a classical device. In this work, we show that it is always possible to generate a classical surrogate of a sub-region (dubbed a "patch") of an expectation landscape produced by a parameterized quantum circuit. That is, we provide a quantum-enhanced classical algorithm which, after simple measurements on a quantum device, allows one to classically simulate approximate expectation values of a subregion of a landscape. We provide time and sample complexity guarantees for a range of families of circuits of interest, and further numerically demonstrate our simulation algorithms on an exactly verifiable simulation of a Hamiltonian variational ansatz and long-time dynamics simulation on a 127-qubit heavy-hex topology.
Reconstructing the physical complexity of many-body dynamical systems can be challenging. Starting from the trajectories of their constitutive units (raw data), typical approaches require selecting appropriate descriptors to convert them into time-series, which are then analyzed to extract interpretable information. However, identifying the most effective descriptor is often non-trivial. Here, we report a data-driven approach to compare the efficiency of various descriptors in extracting information from noisy trajectories and translating it into physically relevant insights. As a prototypical system with non-trivial internal complexity, we analyze molecular dynamics trajectories of an atomistic system where ice and water coexist in equilibrium near the solid/liquid transition temperature. We compare general and specific descriptors often used in aqueous systems: number of neighbors, molecular velocities, Smooth Overlap of Atomic Positions (SOAP), Local Environments and Neighbors Shuffling (LENS), Orientational Tetrahedral Order, and distance from the fifth neighbor ($d_5$). Using Onion Clustering -- an efficient unsupervised method for single-point time-series analysis -- we assess the maximum extractable information for each descriptor and rank them via a high-dimensional metric. Our results show that advanced descriptors like SOAP and LENS outperform classical ones due to higher signal-to-noise ratios. Nonetheless, even simple descriptors can rival or exceed advanced ones after local signal denoising. For example, $d_5$, initially among the weakest, becomes the most effective at resolving the system's non-local dynamical complexity after denoising. This work highlights the critical role of noise in information extraction from molecular trajectories and offers a data-driven approach to identify optimal descriptors for systems with characteristic internal complexity.
Block majorization-minimization (BMM) is a simple iterative algorithm for constrained nonconvex optimization that sequentially minimizes majorizing surrogates of the objective function in each block while the others are held fixed. BMM entails a large class of optimization algorithms such as block coordinate descent and its proximal-point variant, expectation-minimization, and block projected gradient descent. We first establish that for general constrained nonsmooth nonconvex optimization, BMM with $\rho$-strongly convex and $L_g$-smooth surrogates can produce an $\epsilon$-approximate first-order optimal point within $\widetilde{O}((1+L_g+\rho^{-1})\epsilon^{-2})$ iterations and asymptotically converges to the set of first-order optimal points. Next, we show that BMM combined with trust-region methods with diminishing radius has an improved complexity of $\widetilde{O}((1+L_g) \epsilon^{-2})$, independent of the inverse strong convexity parameter $\rho^{-1}$, allowing improved theoretical and practical performance with `flat' surrogates. Our results hold robustly even when the convex sub-problems are solved as long as the optimality gaps are summable. Central to our analysis is a novel continuous first-order optimality measure, by which we bound the worst-case sub-optimality in each iteration by the first-order improvement the algorithm makes. We apply our general framework to obtain new results on various algorithms such as the celebrated multiplicative update algorithm for nonnegative matrix factorization by Lee and Seung, regularized nonnegative tensor decomposition, and the classical block projected gradient descent algorithm. Lastly, we numerically demonstrate that the additional use of diminishing radius can improve the convergence rate of BMM in many instances.
We study a circular-circular multiplicative regression model, characterized by an angular error distribution assumed to be wrapped Cauchy. We propose a specification procedure for this model, focusing on adapting a recently proposed goodness-of-fit test for circular distributions. We derive its limiting properties and study the power performance of the test through extensive simulations, including the adaptation of some other well-known goodness-of-fit tests for this type of data. To emphasize the practical relevance of our methodology, we apply it to several small real-world datasets and wind direction measurements in the Black Forest region of southwestern Germany, demonstrating the power and versatility of the presented approach.
We present a simple universal algorithm for high-dimensional integration which has the optimal error rate (independent of the dimension) in all weighted Korobov classes both in the randomized and the deterministic setting. Our theoretical findings are complemented by numerical tests.
Adaptive cubic regularization methods for solving nonconvex problems need the efficient computation of the trial step, involving the minimization of a cubic model. We propose a new approach in which this model is minimized in a low dimensional subspace that, in contrast to classic approaches, is reused for a number of iterations. Whenever the trial step produced by the low-dimensional minimization process is unsatisfactory, we employ a regularized Newton step whose regularization parameter is a by-product of the model minimization over the low-dimensional subspace. We show that the worst-case complexity of classic cubic regularized methods is preserved, despite the possible regularized Newton steps. We focus on the large class of problems for which (sparse) direct linear system solvers are available and provide several experimental results showing the very large gains of our new approach when compared to standard implementations of adaptive cubic regularization methods based on direct linear solvers. Our first choice as projection space for the low-dimensional model minimization is the polynomial Krylov subspace; nonetheless, we also explore the use of rational Krylov subspaces in case where the polynomial ones lead to less competitive numerical results.
We present a novel formulation for the dynamics of geometrically exact Timoshenko beams and beam structures made of viscoelastic material featuring complex, arbitrarily curved initial geometries. An $\textrm{SO}(3)$-consistent and second-order accurate time integration scheme for accelerations, velocities and rate-dependent viscoelastic strain measures is adopted. To achieve high efficiency and geometrical flexibility, the spatial discretization is carried out with the isogemetric collocation (IGA-C) method, which permits bypassing elements integration keeping all the advantages of the isogeometric analysis (IGA) in terms of high-order space accuracy and geometry representation. Moreover, a primal formulation guarantees the minimal kinematic unknowns. The generalized Maxwell model is deployed directly to the one-dimensional beam strain and stress measures. This allows to express the internal variables in terms of the same kinematic unknowns, as for the case of linear elastic rate-independent materials bypassing the complexities introduced by the viscoelastic material. As a result, existing $\textrm{SO}(3)$-consistent linearizations of the governing equations in the strong form (and associated updating formulas) can straightforwardly be used. Through a series of numerical tests, the attributes and potentialities of the proposed formulation are demonstrated. In particular, we show the capability to accurately simulate beams and beam systems featuring complex initial geometry and topology, opening interesting perspectives in the inverse design of programmable mechanical meta-materials and objects.
The augmented Lagrange method is employed to address the optimal control problem involving pointwise state constraints in parabolic equations. The strong convergence of the primal variables and the weak convergence of the dual variables are rigorously established. The sub-problems arising in the algorithm are solved using the Method of Successive Approximations (MSA), derived from Pontryagin's principle. Numerical experiments are provided to validate the convergence of the proposed algorithm.
We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.
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