Computing the matter power spectrum, $P(k)$, as a function of cosmological parameters can be prohibitively slow in cosmological analyses, hence emulating this calculation is desirable. Previous analytic approximations are insufficiently accurate for modern applications, so black-box, uninterpretable emulators are often used. We utilise an efficient genetic programming based symbolic regression framework to explore the space of potential mathematical expressions which can approximate the power spectrum and $\sigma_8$. We learn the ratio between an existing low-accuracy fitting function for $P(k)$ and that obtained by solving the Boltzmann equations and thus still incorporate the physics which motivated this earlier approximation. We obtain an analytic approximation to the linear power spectrum with a root mean squared fractional error of 0.2% between $k = 9\times10^{-3} - 9 \, h{\rm \, Mpc^{-1}}$ and across a wide range of cosmological parameters, and we provide physical interpretations for various terms in the expression. We also provide a simple analytic approximation for $\sigma_8$ with a similar accuracy, with a root mean squared fractional error of just 0.4% when evaluated across the same range of cosmologies. This function is easily invertible to obtain $A_{\rm s}$ as a function of $\sigma_8$ and the other cosmological parameters, if preferred. It is possible to obtain symbolic approximations to a seemingly complex function at a precision required for current and future cosmological analyses without resorting to deep-learning techniques, thus avoiding their black-box nature and large number of parameters. Our emulator will be usable long after the codes on which numerical approximations are built become outdated.

In this paper, we present a nodal hydraulic head estimation methodology for water distribution networks (WDN) based on an Unscented Kalman Filter (UKF) scheme with application to leak localization. The UKF refines an initial estimation of the hydraulic state by considering the prediction model, as well as available pressure and demand measurements. To this end, it provides customized prediction and data assimilation steps. Additionally, the method is enhanced by dynamically updating the prediction function weight matrices. Performance testing on the Modena benchmark under realistic conditions demonstrates the method's effectiveness in enhancing state estimation and data-driven leak localization.

We present Symphony, an $E(3)$-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree $E(3)$-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.

Hydraulic geometry parameters describing river hydrogeomorphic is important for flood forecasting. Although well-established, power-law hydraulic geometry curves have been widely used to understand riverine systems and mapping flooding inundation worldwide for the past 70 years, we have become increasingly aware of the limitations of these approaches. In the present study, we have moved beyond these traditional power-law relationships for river geometry, testing the ability of machine-learning models to provide improved predictions of river width and depth. For this work, we have used an unprecedentedly large river measurement dataset (HYDRoSWOT) as well as a suite of watershed predictor data to develop novel data-driven approaches to better estimate river geometries over the contiguous United States (CONUS). Our Random Forest, XGBoost, and neural network models out-performed the traditional, regionalized power law-based hydraulic geometry equations for both width and depth, providing R-squared values of as high as 0.75 for width and as high as 0.67 for depth, compared with R-squared values of 0.57 for width and 0.18 for depth from the regional hydraulic geometry equations. Our results also show diverse performance outcomes across stream orders and geographical regions for the different machine-learning models, demonstrating the value of using multi-model approaches to maximize the predictability of river geometry. The developed models have been used to create the newly publicly available STREAM-geo dataset, which provides river width, depth, width/depth ratio, and river and stream surface area (%RSSA) for nearly 2.7 million NHDPlus stream reaches across the rivers and streams across the contiguous US.

Despite the large research effort devoted to learning dependencies between time series, the state of the art still faces a major limitation: existing methods learn partial correlations but fail to discriminate across distinct frequency bands. Motivated by many applications in which this differentiation is pivotal, we overcome this limitation by learning a block-sparse, frequency-dependent, partial correlation graph, in which layers correspond to different frequency bands, and partial correlations can occur over just a few layers. To this aim, we formulate and solve two nonconvex learning problems: the first has a closed-form solution and is suitable when there is prior knowledge about the number of partial correlations; the second hinges on an iterative solution based on successive convex approximation, and is effective for the general case where no prior knowledge is available. Numerical results on synthetic data show that the proposed methods outperform the current state of the art. Finally, the analysis of financial time series confirms that partial correlations exist only within a few frequency bands, underscoring how our methods enable the gaining of valuable insights that would be undetected without discriminating along the frequency domain.

Score-based diffusion models have emerged as one of the most promising frameworks for deep generative modelling, due to their state-of-the art performance in many generation tasks while relying on mathematical foundations such as stochastic differential equations (SDEs) and ordinary differential equations (ODEs). Empirically, it has been reported that ODE based samples are inferior to SDE based samples. In this paper we rigorously describe the range of dynamics and approximations that arise when training score-based diffusion models, including the true SDE dynamics, the neural approximations, the various approximate particle dynamics that result, as well as their associated Fokker--Planck equations and the neural network approximations of these Fokker--Planck equations. We systematically analyse the difference between the ODE and SDE dynamics of score-based diffusion models, and link it to an associated Fokker--Planck equation. We derive a theoretical upper bound on the Wasserstein 2-distance between the ODE- and SDE-induced distributions in terms of a Fokker--Planck residual. We also show numerically that conventional score-based diffusion models can exhibit significant differences between ODE- and SDE-induced distributions which we demonstrate using explicit comparisons. Moreover, we show numerically that reducing the Fokker--Planck residual by adding it as an additional regularisation term leads to closing the gap between ODE- and SDE-induced distributions. Our experiments suggest that this regularisation can improve the distribution generated by the ODE, however that this can come at the cost of degraded SDE sample quality.

This paper proposes a multiagent based bi-level operation framework for the low-carbon demand management in distribution networks considering the carbon emission allowance on the demand side. In the upper level, the aggregate load agents optimize the control signals for various types of loads to maximize the profits; in the lower level, the distribution network operator makes optimal dispatching decisions to minimize the operational costs and calculates the distribution locational marginal price and carbon intensity. The distributed flexible load agent has only incomplete information of the distribution network and cooperates with other agents using networked communication. Finally, the problem is formulated into a networked multi-agent constrained Markov decision process, which is solved using a safe reinforcement learning algorithm called consensus multi-agent constrained policy optimization considering the carbon emission allowance for each agent. Case studies with the IEEE 33-bus and 123-bus distribution network systems demonstrate the effectiveness of the proposed approach, in terms of satisfying the carbon emission constraint on demand side, ensuring the safe operation of the distribution network and preserving privacy of both sides.

This paper addresses aircraft delays, emphasizing their impact on safety and financial losses. To mitigate these issues, an innovative machine learning (ML)-enhanced landing scheduling methodology is proposed, aiming to improve automation and safety. Analyzing flight arrival delay scenarios reveals strong multimodal distributions and clusters in arrival flight time durations. A multi-stage conditional ML predictor enhances separation time prediction based on flight events. ML predictions are then integrated as safety constraints in a time-constrained traveling salesman problem formulation, solved using mixed-integer linear programming (MILP). Historical flight recordings and model predictions address uncertainties between successive flights, ensuring reliability. The proposed method is validated using real-world data from the Atlanta Air Route Traffic Control Center (ARTCC ZTL). Case studies demonstrate an average 17.2% reduction in total landing time compared to the First-Come-First-Served (FCFS) rule. Unlike FCFS, the proposed methodology considers uncertainties, instilling confidence in scheduling. The study concludes with remarks and outlines future research directions.

We present a new data-driven reduced-order modeling approach to efficiently solve parametrized partial differential equations (PDEs) for many-query problems. This work is inspired by the concept of implicit neural representation (INR), which models physics signals in a continuous manner and independent of spatial/temporal discretization. The proposed framework encodes PDE and utilizes a parametrized neural ODE (PNODE) to learn latent dynamics characterized by multiple PDE parameters. PNODE can be inferred by a hypernetwork to reduce the potential difficulties in learning PNODE due to a complex multilayer perceptron (MLP). The framework uses an INR to decode the latent dynamics and reconstruct accurate PDE solutions. Further, a physics-informed loss is also introduced to correct the prediction of unseen parameter instances. Incorporating the physics-informed loss also enables the model to be fine-tuned in an unsupervised manner on unseen PDE parameters. A numerical experiment is performed on a two-dimensional Burgers equation with a large variation of PDE parameters. We evaluate the proposed method at a large Reynolds number and obtain up to speedup of O(10^3) and ~1% relative error to the ground truth values.

Solving Hamilton-Jacobi-Isaacs (HJI) PDEs enables equilibrial feedback control in two-player differential games, yet faces the curse of dimensionality (CoD). While physics-informed machine learning has been adopted to address CoD in solving PDEs, this method falls short in learning discontinuous solutions due to its sampling nature, leading to poor safety performance of the resulting controllers in robotics applications where values are discontinuous due to state or other temporal logic constraints. In this study, we explore three potential solutions to this problem: (1) a hybrid learning method that uses both equilibrium demonstrations and the HJI PDE, (2) a value-hardening method where a sequence of HJIs are solved with increasing Lipschitz constant on the constraint violation penalty, and (3) the epigraphical technique that lifts the value to a higher dimensional auxiliary state space where the value becomes continuous. Evaluations through 5D and 9D vehicle simulations and 13D drone simulations reveal that the hybrid method outperforms others in terms of generalization and safety performance.