Artificial intelligence can accelerate the process of finding and testing new materials, and now researchers have used that ability to develop a battery that is less dependent on the costly mineral lithium. Lithium-ion batteries power many devices that we use every day as well as electric vehicles. They would also be a necessary part of a green electric grid, as batteries are required to store renewable energy from wind turbines and solar panels. But lithium is expensive and mining it damages the environment. Finding a replacement for this crucial metal could be costly and time-consuming, requiring researchers to develop and test millions of candidates over the course of years.

We present a deep learning-based iterative approach to solve the discrete heterogeneous Helmholtz equation for high wavenumbers. Combining classical iterative multigrid solvers and convolutional neural networks (CNNs) via preconditioning, we obtain a learned neural solver that is faster and scales better than a standard multigrid solver. Our approach offers three main contributions over previous neural methods of this kind. First, we construct a multilevel U-Net-like encoder-solver CNN with an implicit layer on the coarsest grid of the U-Net, where convolution kernels are inverted. This alleviates the field of view problem in CNNs and allows better scalability. Second, we improve upon the previous CNN preconditioner in terms of the number of parameters, computation time, and convergence rates. Third, we propose a multiscale training approach that enables the network to scale to problems of previously unseen dimensions while still maintaining a reasonable training procedure. Our encoder-solver architecture can be used to generalize over different slowness models of various difficulties and is efficient at solving for many right-hand sides per slowness model. We demonstrate the benefits of our novel architecture with numerical experiments on a variety of heterogeneous two-dimensional problems at high wavenumbers.

As neural networks (NN) are deployed across diverse sectors, their energy demand correspondingly grows. While several prior works have focused on reducing energy consumption during training, the continuous operation of ML-powered systems leads to significant energy use during inference. This paper investigates how the configuration of on-device hardware--elements such as GPU, memory, and CPU frequency, often neglected in prior studies, affects energy consumption for NN inference with regular fine-tuning. We propose PolyThrottle, a solution that optimizes configurations across individual hardware components using Constrained Bayesian Optimization in an energy-conserving manner. Our empirical evaluation uncovers novel facets of the energy-performance equilibrium showing that we can save up to 36 percent of energy for popular models.

Over the past decade, deep learning has proven to be a highly effective tool for learning meaningful features from raw data. However, it remains an open question how deep networks perform hierarchical feature learning across layers. In this work, we attempt to unveil this mystery by investigating the structures of intermediate features. Motivated by our empirical findings that linear layers mimic the roles of deep layers in nonlinear networks for feature learning, we explore how deep linear networks transform input data into output by investigating the output (i.e., features) of each layer after training in the context of multi-class classification problems. Toward this goal, we first define metrics to measure within-class compression and between-class discrimination of intermediate features, respectively. Through theoretical analysis of these two metrics, we show that the evolution of features follows a simple and quantitative pattern from shallow to deep layers when the input data is nearly orthogonal and the network weights are minimum-norm, balanced, and approximate low-rank: Each layer of the linear network progressively compresses within-class features at a geometric rate and discriminates between-class features at a linear rate with respect to the number of layers that data have passed through. To the best of our knowledge, this is the first quantitative characterization of feature evolution in hierarchical representations of deep linear networks. Empirically, our extensive experiments not only validate our theoretical results numerically but also reveal a similar pattern in deep nonlinear networks which aligns well with recent empirical studies. Moreover, we demonstrate the practical implications of our results in transfer learning. Our code is available at \url{https://github.com/Heimine/PNC_DLN}.

Sea wave monitoring is key in many applications in oceanography such as the validation of weather and wave models. Conventional in situ solutions are based on moored buoys whose measurements are often recognized as a standard. However, being exposed to a harsh environment, they are not reliable, need frequent maintenance, and the datasets feature many gaps. To overcome the previous limitations, we propose a system including a buoy, a micro-seismic measuring station, and a machine learning algorithm. The working principle is based on measuring the micro-seismic signals generated by the sea waves. Thus, the machine learning algorithm will be trained to reconstruct the missing buoy data from the micro-seismic data. As the micro-seismic station can be installed indoor, it assures high reliability while the machine learning algorithm provides accurate reconstruction of the missing buoy data. In this work, we present the methods to process the data, develop and train the machine learning algorithm, and assess the reconstruction accuracy. As a case of study, we used experimental data collected in 2014 from the Northern Tyrrhenian Sea demonstrating that the data reconstruction can be done both for significant wave height and wave period. The proposed approach was inspired from Data Science, whose methods were the foundation for the new solutions presented in this work. For example, estimating the period of the sea waves, often not discussed in previous works, was relatively simple with machine learning. In conclusion, the experimental results demonstrated that the new system can overcome the reliability issues of the buoy keeping the same accuracy.

We use Koopman theory for data-driven model reduction of nonlinear dynamical systems with controls. We propose generic model structures combining delay-coordinate encoding of measurements and full-state decoding to integrate reduced Koopman modeling and state estimation. We present a deep-learning approach to train the proposed models. A case study demonstrates that our approach provides accurate control models and enables real-time capable nonlinear model predictive control of a high-purity cryogenic distillation column.

Although increasing threats on biodiversity are now widely recognised, there are no accurate global maps showing whether and where species assemblages are at risk. We hereby assess and map at kilometre resolution the conservation status of the iconic orchid family, and discuss the insights conveyed at multiple scales. We introduce a new Deep Species Distribution Model trained on 1M occurrences of 14K orchid species to predict their assemblages at global scale and at kilometre resolution. We propose two main indicators of the conservation status of the assemblages: (i) the proportion of threatened species, and (ii) the status of the most threatened species in the assemblage. We show and analyze the variation of these indicators at World scale and in relation to currently protected areas in Sumatra island. Global and interactive maps available online show the indicators of conservation status of orchid assemblages, with sharp spatial variations at all scales. The highest level of threat is found at Madagascar and the neighbouring islands. In Sumatra, we found good correspondence of protected areas with our indicators, but supplementing current IUCN assessments with status predictions results in alarming levels of species threat across the island. Recent advances in deep learning enable reliable mapping of the conservation status of species assemblages on a global scale. As an umbrella taxon, orchid family provides a reference for identifying vulnerable ecosystems worldwide, and prioritising conservation actions both at international and local levels.

Linehaul transportation costs make up a significant portion of overall Amazon transportation costs. To manage these costs, Amazon has developed a variety of tools to manage linehaul capacity mix and procurement. One key input to all of these models is the forecast of transportation marketplace rates, which however are notoriously difficult to forecast - they are driven a number of factors: the ever-changing network of tens of thousands of drivers, shippers of all sizes with a mix of occasional, seasonal, and regular demand, a huge set of brokers, traditional and digital exchanges, and local, regional, national, and international economic factors of all kinds. In addition, the transportation marketplace frequently goes through fundamental shifts - whether because of wars, pandemics, fuel prices, or due to shifting international trade patterns. Although Amazon has purchased externally-created forecasts for some time, these forecasts are neither explainable nor sufficient/accurate to the specific Amazon needs. To address this challenge, we built a forecasting model based on time series data to predict weekly marketplace rates for the North America market, at both the national and the regional levels. Our approach incorporates an innovative statistical technique capable of efficiently capturing significant fluctuations in transportation marketplace rates.

With the scaling up of crude oil scheduling in modern refineries, large-scale crude oil scheduling problems (LSCOSPs) emerge with thousands of binary variables and non-linear constraints, which are challenging to be optimized by traditional optimization methods. To solve LSCOSPs, we take the practical crude oil scheduling from a marine-access refinery as an example and start with modeling LSCOSPs from crude unloading, transportation, crude distillation unit processing, and inventory management of intermediate products. On the basis of the proposed model, a dual-stage evolutionary algorithm driven by heuristic rules (denoted by DSEA/HR) is developed, where the dual-stage search mechanism consists of global search and local refinement. In the global search stage, we devise several heuristic rules based on the empirical operating knowledge to generate a well-performing initial population and accelerate convergence in the mixed variables space. In the local refinement stage, a repair strategy is proposed to move the infeasible solutions towards feasible regions by further optimizing the local continuous variables. During the whole evolutionary process, the proposed dual-stage framework plays a crucial role in balancing exploration and exploitation. Experimental results have shown that DSEA/HR outperforms the state-of-the-art and widely-used mathematical programming methods and metaheuristic algorithms on LSCOSP instances within a reasonable time.

Gaussian processes provide a flexible, non-parametric framework for the approximation of functions in high-dimensional spaces. The covariance kernel is the main engine of Gaussian processes, incorporating correlations that underpin the predictive distribution. For applications with spatiotemporal datasets, suitable kernels should model joint spatial and temporal dependence. Separable space-time covariance kernels offer simplicity and computational efficiency. However, non-separable kernels include space-time interactions that better capture observed correlations. Most non-separable kernels that admit explicit expressions are based on mathematical considerations (admissibility conditions) rather than first-principles derivations. We present a hybrid spectral approach for generating covariance kernels which is based on physical arguments. We use this approach to derive a new class of physically motivated, non-separable covariance kernels which have their roots in the stochastic, linear, damped, harmonic oscillator (LDHO). The new kernels incorporate functions with both monotonic and oscillatory decay of space-time correlations. The LDHO covariance kernels involve space-time interactions which are introduced by dispersion relations that modulate the oscillator coefficients. We derive explicit relations for the spatiotemporal covariance kernels in the three oscillator regimes (underdamping, critical damping, overdamping) and investigate their properties. We further illustrate the hybrid spectral method by deriving covariance kernels that are based on the Ornstein-Uhlenbeck model.