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Finite volume method (FVM) is a widely used mesh-based technique, renowned for its computational efficiency and accuracy but it bears significant drawbacks, particularly in mesh generation and handling complex boundary interfaces or conditions. On the other hand, smoothed particle hydrodynamics (SPH) method, a popular meshless alternative, inherently circumvents the mesh generation and yields smoother numerical outcomes but at the expense of computational efficiency. Therefore, numerous researchers have strategically amalgamated the strengths of both methods to investigate complex flow phenomena and this synergy has yielded precise and computationally efficient outcomes. However, algorithms involving the weak coupling of these two methods tend to be intricate, which has issues pertaining to versatility, implementation, and mutual adaptation to hardware and coding structures. Thus, achieving a robust and strong coupling of FVM and SPH in a unified framework is imperative. Due to differing boundary algorithms between these methods in Wang's work, the crucial step for establishing a strong coupling of both methods within a unified SPH framework lies in incorporating the FVM boundary algorithm into the Eulerian SPH method. In this paper, we propose a straightforward algorithm in the Eulerian SPH method, algorithmically equivalent to that in FVM, grounded in the principle of zero-order consistency. Moreover, several numerical examples, including fully and weakly compressible flows with various boundary conditions in the Eulerian SPH method, validate the stability and accuracy of the proposed algorithm.

Recent work has proposed solving the k-means clustering problem on quantum computers via the Quantum Approximate Optimization Algorithm (QAOA) and coreset techniques. Although the current method demonstrates the possibility of quantum k-means clustering, it does not ensure high accuracy and consistency across a wide range of datasets. The existing coreset techniques are designed for classical algorithms and there has been no quantum-tailored coreset technique which is designed to boost the accuracy of quantum algorithms. In this work, we propose solving the k-means clustering problem with the variational quantum eigensolver (VQE) and a customised coreset method, the Contour coreset, which has been formulated with specific focus on quantum algorithms. Extensive simulations with synthetic and real-life data demonstrated that our VQE+Contour Coreset approach outperforms existing QAOA+Coreset k-means clustering approaches with higher accuracy and lower standard deviation. Our work has shown that quantum tailored coreset techniques has the potential to significantly boost the performance of quantum algorithms when compared to using generic off-the-shelf coreset techniques.

Robust inferential methods based on divergences measures have shown an appealing trade-off between efficiency and robustness in many different statistical models. In this paper, minimum density power divergence estimators (MDPDEs) for the scale and shape parameters of the log-logistic distribution are considered. The log-logistic is a versatile distribution modeling lifetime data which is commonly adopted in survival analysis and reliability engineering studies when the hazard rate is initially increasing but then it decreases after some point. Further, it is shown that the classical estimators based on maximum likelihood (MLE) are included as a particular case of the MDPDE family. Moreover, the corresponding influence function of the MDPDE is obtained, and its boundlessness is proved, thus leading to robust estimators. A simulation study is carried out to illustrate the slight loss in efficiency of MDPDE with respect to MLE and, at besides, the considerable gain in robustness.

Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning (AL), which uses either biased or unbiased molecular dynamics (MD) simulations to generate candidate pools, aims to address this objective. Existing biased and unbiased MD simulations, however, are prone to miss either rare events or extrapolative regions -- areas of the configurational space where unreliable predictions are made. Simultaneously exploring both regions is necessary for developing uniformly accurate MLIPs. In this work, we demonstrate that MD simulations, when biased by the MLIP's energy uncertainty, effectively capture extrapolative regions and rare events without the need to know \textit{a priori} the system's transition temperatures and pressures. Exploiting automatic differentiation, we enhance bias-forces-driven MD simulations by introducing the concept of bias stress. We also employ calibrated ensemble-free uncertainties derived from sketched gradient features to yield MLIPs with similar or better accuracy than ensemble-based uncertainty methods at a lower computational cost. We use the proposed uncertainty-driven AL approach to develop MLIPs for two benchmark systems: alanine dipeptide and MIL-53(Al). Compared to MLIPs trained with conventional MD simulations, MLIPs trained with the proposed data-generation method more accurately represent the relevant configurational space for both atomic systems.

The solution to a stochastic optimal control problem can be determined by computing the value function from a discretisation of the associated Hamilton-Jacobi-Bellman equation. Alternatively, the problem can be reformulated in terms of a pair of forward-backward SDEs, which makes Monte-Carlo techniques applicable. More recently, the problem has also been viewed from the perspective of forward and reverse time SDEs and their associated Fokker-Planck equations. This approach is closely related to techniques used in score generative models. Forward and reverse time formulations express the value function as the ratio of two probability density functions; one stemming from a forward McKean-Vlasov SDE and another one from a reverse McKean-Vlasov SDE. In this note, we extend this approach to a more general class of stochastic optimal control problems and combine it with ensemble Kalman filter type and diffusion map approximation techniques in order to obtain efficient and robust particle-based algorithms.

We propose a geometric integrator to numerically approximate the flow of Lie systems. The key is a novel procedure that integrates the Lie system on a Lie group intrinsically associated with a Lie system on a general manifold via a Lie group action, and then generates the discrete solution of the Lie system on the manifold via a solution of the Lie system on the Lie group. One major result from the integration of a Lie system on a Lie group is that one is able to solve all associated Lie systems on manifolds at the same time, and that Lie systems on Lie groups can be described through first-order systems of linear homogeneous ordinary differential equations (ODEs) in normal form. This brings a lot of advantages, since solving a linear system of ODEs involves less numerical cost. Specifically, we use two families of numerical schemes on the Lie group, which are designed to preserve its geometrical structure: the first one based on the Magnus expansion, whereas the second is based on Runge-Kutta-Munthe-Kaas (RKMK) methods. Moreover, since the aforementioned action relates the Lie group and the manifold where the Lie system evolves, the resulting integrator preserves any geometric structure of the latter. We compare both methods for Lie systems with geometric invariants, particularly a class on Lie systems on curved spaces. We also illustrate the superiority of our method for describing long-term behavior and for differential equations admitting solutions whose geometric features depends heavily on initial conditions. As already mentioned, our milestone is to show that the method we propose preserves all the geometric invariants very faithfully, in comparison with nongeometric numerical methods.

Inspired by the success of WaveNet in multi-subject speech synthesis, we propose a novel neural network based on causal convolutions for multi-subject motion modeling and generation. The network can capture the intrinsic characteristics of the motion of different subjects, such as the influence of skeleton scale variation on motion style. Moreover, after fine-tuning the network using a small motion dataset for a novel skeleton that is not included in the training dataset, it is able to synthesize high-quality motions with a personalized style for the novel skeleton. The experimental results demonstrate that our network can model the intrinsic characteristics of motions well and can be applied to various motion modeling and synthesis tasks.

The relationship between the thermodynamic and computational characteristics of dynamical physical systems has been a major theoretical interest since at least the 19th century, and has been of increasing practical importance as the energetic cost of digital devices has exploded over the last half century. One of the most important thermodynamic features of real-world computers is that they operate very far from thermal equilibrium, in finite time, with many quickly (co-)evolving degrees of freedom. Such computers also must almost always obey multiple physical constraints on how they work. For example, all modern digital computers are periodic processes, governed by a global clock. Another example is that many computers are modular, hierarchical systems, with strong restrictions on the connectivity of their subsystems. This properties hold both for naturally occurring computers, like brains or Eukaryotic cells, as well as digital systems. These features of real-world computers are absent in 20th century analyses of the thermodynamics of computational processes, which focused on quasi-statically slow processes. However, the field of stochastic thermodynamics has been developed in the last few decades - and it provides the formal tools for analyzing systems that have exactly these features of real-world computers. We argue here that these tools, together with other tools currently being developed in stochastic thermodynamics, may help us understand at a far deeper level just how the fundamental physical properties of dynamic systems are related to the computation that they perform.

The goal of explainable Artificial Intelligence (XAI) is to generate human-interpretable explanations, but there are no computationally precise theories of how humans interpret AI generated explanations. The lack of theory means that validation of XAI must be done empirically, on a case-by-case basis, which prevents systematic theory-building in XAI. We propose a psychological theory of how humans draw conclusions from saliency maps, the most common form of XAI explanation, which for the first time allows for precise prediction of explainee inference conditioned on explanation. Our theory posits that absent explanation humans expect the AI to make similar decisions to themselves, and that they interpret an explanation by comparison to the explanations they themselves would give. Comparison is formalized via Shepard's universal law of generalization in a similarity space, a classic theory from cognitive science. A pre-registered user study on AI image classifications with saliency map explanations demonstrate that our theory quantitatively matches participants' predictions of the AI.

We derive information-theoretic generalization bounds for supervised learning algorithms based on the information contained in predictions rather than in the output of the training algorithm. These bounds improve over the existing information-theoretic bounds, are applicable to a wider range of algorithms, and solve two key challenges: (a) they give meaningful results for deterministic algorithms and (b) they are significantly easier to estimate. We show experimentally that the proposed bounds closely follow the generalization gap in practical scenarios for deep learning.