A Low-rank Spectral Optimization Problem (LSOP) minimizes a linear objective subject to multiple two-sided linear matrix inequalities intersected with a low-rank and spectral constrained domain set. Although solving LSOP is, in general, NP-hard, its partial convexification (i.e., replacing the domain set by its convex hull) termed "LSOP-R," is often tractable and yields a high-quality solution. This motivates us to study the strength of LSOP-R. Specifically, we derive rank bounds for any extreme point of the feasible set of LSOP-R and prove their tightness for the domain sets with different matrix spaces. The proposed rank bounds recover two well-known results in the literature from a fresh angle and also allow us to derive sufficient conditions under which the relaxation LSOP-R is equivalent to the original LSOP. To effectively solve LSOP-R, we develop a column generation algorithm with a vector-based convex pricing oracle, coupled with a rank-reduction algorithm, which ensures the output solution satisfies the theoretical rank bound. Finally, we numerically verify the strength of the LSOP-R and the efficacy of the proposed algorithms.

Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories. Thanks to their fast inference times they promise to accelerate computational chemistry applications. Unfortunately, despite low in-distribution (ID) errors, such GNNs might be horribly wrong for out-of-distribution (OOD) samples. Uncertainty estimation (UE) may aid in such situations by communicating the model's certainty about its prediction. Here, we take a closer look at the problem and identify six key desiderata for UE in molecular force fields, three 'physics-informed' and three 'application-focused' ones. To overview the field, we survey existing methods from the field of UE and analyze how they fit to the set desiderata. By our analysis, we conclude that none of the previous works satisfies all criteria. To fill this gap, we propose Localized Neural Kernel (LNK) a Gaussian Process (GP)-based extension to existing GNNs satisfying the desiderata. In our extensive experimental evaluation, we test four different UE with three different backbones and two datasets. In out-of-equilibrium detection, we find LNK yielding up to 2.5 and 2.1 times lower errors in terms of AUC-ROC score than dropout or evidential regression-based methods while maintaining high predictive performance.

Recently, there has been significant interest in applying machine learning (ML) techniques to X-ray scattering experiments, which proves to be a valuable tool for enhancing research that involves large or rapidly generated datasets. ML allows for the automated interpretation of experimental results, particularly those obtained from synchrotron or neutron facilities. The speed at which ML models can process data presents an important opportunity to establish a closed-loop feedback system, enabling real-time decision-making based on online data analysis. In this study, we describe the incorporation of ML into a closed-loop workflow for X-ray reflectometry (XRR), using the growth of organic thin films as an example. Our focus lies on the beamline integration of ML-based online data analysis and closed-loop feedback. We present solutions that provide an elementary data analysis in real time during the experiment without introducing the additional software dependencies in the beamline control software environment. Our data demonstrates the accuracy and robustness of ML methods for analyzing XRR curves and Bragg reflections and its autonomous control over a vacuum deposition setup.

Neural networks are promising tools for high-throughput and accurate transmission electron microscopy (TEM) analysis of nanomaterials, but are known to generalize poorly on data that is "out-of-distribution" from their training data. Given the limited set of image features typically seen in high-resolution TEM imaging, it is unclear which images are considered out-of-distribution from others. Here, we investigate how the choice of metadata features in the training dataset influences neural network performance, focusing on the example task of nanoparticle segmentation. We train and validate neural networks across curated, experimentally-collected high-resolution TEM image datasets of nanoparticles under controlled imaging and material parameters, including magnification, dosage, nanoparticle diameter, and nanoparticle material. Overall, we find that our neural networks are not robust across microscope parameters, but do generalize across certain sample parameters. Additionally, data preprocessing heavily influences the generalizability of neural networks trained on nominally similar datasets. Our results highlight the need to understand how dataset features affect deployment of data-driven algorithms.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate \textit{ab-initio} molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of $\sim 1.5$ million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li$_x$MnO$_2$, the finite temperature phase diagram for Li$_x$FePO$_4$ and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

In the last decades, the capacity to generate large amounts of data in science and engineering applications has been growing steadily. Meanwhile, the progress in machine learning has turned it into a suitable tool to process and utilise the available data. Nonetheless, many relevant scientific and engineering problems present challenges where current machine learning methods cannot yet efficiently leverage the available data and resources. For example, in scientific discovery, we are often faced with the problem of exploring very large, high-dimensional spaces, where querying a high fidelity, black-box objective function is very expensive. Progress in machine learning methods that can efficiently tackle such problems would help accelerate currently crucial areas such as drug and materials discovery. In this paper, we propose the use of GFlowNets for multi-fidelity active learning, where multiple approximations of the black-box function are available at lower fidelity and cost. GFlowNets are recently proposed methods for amortised probabilistic inference that have proven efficient for exploring large, high-dimensional spaces and can hence be practical in the multi-fidelity setting too. Here, we describe our algorithm for multi-fidelity active learning with GFlowNets and evaluate its performance in both well-studied synthetic tasks and practically relevant applications of molecular discovery. Our results show that multi-fidelity active learning with GFlowNets can efficiently leverage the availability of multiple oracles with different costs and fidelities to accelerate scientific discovery and engineering design.

This paper investigates the influence of incorporating spatiotemporal wind data on the performance of wind forecasting neural networks. While previous studies have shown that including spatial data enhances the accuracy of such models, limited research has explored the impact of different spatial and temporal scales of input wind data on the learnability of neural network models. In this study, convolutional neural networks (CNNs) are employed and trained using various scales of spatiotemporal wind data. The research demonstrates that using spatiotemporally correlated data from the surrounding area and past time steps for training a CNN favorably affects the predictive performance of the model. The study proposes correlation analyses, including autocorrelation and Pearson correlation analyses, to unveil the influence of spatiotemporal wind characteristics on the predictive performance of different CNN models. The spatiotemporal correlations and performances of CNN models are investigated in three regions: Korea, the USA, and the UK. The findings reveal that regions with smaller deviations of autocorrelation coefficients (ACC) are more favorable for CNNs to learn the regional and seasonal wind characteristics. Specifically, the regions of Korea, the USA, and the UK exhibit maximum standard deviations of ACCs of 0.100, 0.043, and 0.023, respectively. The CNNs wind prediction performances follow the reverse order of the regions: UK, USA, and Korea. This highlights the significant impact of regional and seasonal wind conditions on the performance of the prediction models.

Vision transformers (ViTs) have been trending in image classification tasks due to their promising performance when compared to convolutional neural networks (CNNs). As a result, many researchers have tried to incorporate ViTs in hyperspectral image (HSI) classification tasks. To achieve satisfactory performance, close to that of CNNs, transformers need fewer parameters. ViTs and other similar transformers use an external classification (CLS) token which is randomly initialized and often fails to generalize well, whereas other sources of multimodal datasets, such as light detection and ranging (LiDAR) offer the potential to improve these models by means of a CLS. In this paper, we introduce a new multimodal fusion transformer (MFT) network which comprises a multihead cross patch attention (mCrossPA) for HSI land-cover classification. Our mCrossPA utilizes other sources of complementary information in addition to the HSI in the transformer encoder to achieve better generalization. The concept of tokenization is used to generate CLS and HSI patch tokens, helping to learn a {distinctive representation} in a reduced and hierarchical feature space. Extensive experiments are carried out on {widely used benchmark} datasets {i.e.,} the University of Houston, Trento, University of Southern Mississippi Gulfpark (MUUFL), and Augsburg. We compare the results of the proposed MFT model with other state-of-the-art transformers, classical CNNs, and conventional classifiers models. The superior performance achieved by the proposed model is due to the use of multihead cross patch attention. The source code will be made available publicly at \url{https://github.com/AnkurDeria/MFT}.}

Optimal control of general nonlinear systems is a central challenge in automation. Enabled by powerful function approximators, data-driven approaches to control have recently successfully tackled challenging applications. However, such methods often obscure the structure of dynamics and control behind black-box over-parameterized representations, thus limiting our ability to understand closed-loop behavior. This paper adopts a hybrid-system view of nonlinear modeling and control that lends an explicit hierarchical structure to the problem and breaks down complex dynamics into simpler localized units. We consider a sequence modeling paradigm that captures the temporal structure of the data and derive an expectation-maximization (EM) algorithm that automatically decomposes nonlinear dynamics into stochastic piecewise affine models with nonlinear transition boundaries. Furthermore, we show that these time-series models naturally admit a closed-loop extension that we use to extract local polynomial feedback controllers from nonlinear experts via behavioral cloning. Finally, we introduce a novel hybrid relative entropy policy search (Hb-REPS) technique that incorporates the hierarchical nature of hybrid models and optimizes a set of time-invariant piecewise feedback controllers derived from a piecewise polynomial approximation of a global state-value function.

The dynamic membrane potential threshold, as one of the essential properties of a biological neuron, is a spontaneous regulation mechanism that maintains neuronal homeostasis, i.e., the constant overall spiking firing rate of a neuron. As such, the neuron firing rate is regulated by a dynamic spiking threshold, which has been extensively studied in biology. Existing work in the machine learning community does not employ bioinspired spiking threshold schemes. This work aims at bridging this gap by introducing a novel bioinspired dynamic energy-temporal threshold (BDETT) scheme for spiking neural networks (SNNs). The proposed BDETT scheme mirrors two bioplausible observations: a dynamic threshold has 1) a positive correlation with the average membrane potential and 2) a negative correlation with the preceding rate of depolarization. We validate the effectiveness of the proposed BDETT on robot obstacle avoidance and continuous control tasks under both normal conditions and various degraded conditions, including noisy observations, weights, and dynamic environments. We find that the BDETT outperforms existing static and heuristic threshold approaches by significant margins in all tested conditions, and we confirm that the proposed bioinspired dynamic threshold scheme offers homeostasis to SNNs in complex real-world tasks.