Knowledge in materials science is widely dispersed across extensive scientific literature, posing significant challenges for efficient discovery and integration of new materials. Traditional methods, often reliant on costly and time-consuming experimental approaches, further complicate rapid innovation. Addressing these challenges, the integration of artificial intelligence with materials science has opened avenues for accelerating the discovery process, though it also demands precise annotation, data extraction, and traceability of information. To tackle these issues, this article introduces the Materials Knowledge Graph (MKG), which utilizes advanced natural language processing techniques, integrated with large language models to extract and systematically organize a decade's worth of high-quality research into structured triples, contains 162,605 nodes and 731,772 edges. MKG categorizes information into comprehensive labels such as Name, Formula, and Application, structured around a meticulously designed ontology, thus enhancing data usability and integration. By implementing network-based algorithms, MKG not only facilitates efficient link prediction but also significantly reduces reliance on traditional experimental methods. This structured approach not only streamlines materials research but also lays the groundwork for more sophisticated science knowledge graphs.

Inverse optimization involves inferring unknown parameters of an optimization problem from known solutions and is widely used in fields such as transportation, power systems, and healthcare. We study the contextual inverse optimization setting that utilizes additional contextual information to better predict the unknown problem parameters. We focus on contextual inverse linear programming (CILP), addressing the challenges posed by the non-differentiable nature of LPs. For a linear prediction model, we reduce CILP to a convex feasibility problem allowing the use of standard algorithms such as alternating projections. The resulting algorithm for CILP is equipped with theoretical convergence guarantees without additional assumptions such as degeneracy or interpolation. Next, we reduce CILP to empirical risk minimization (ERM) on a smooth, convex loss that satisfies the Polyak-Lojasiewicz condition. This reduction enables the use of scalable first-order optimization methods to solve large non-convex problems while maintaining theoretical guarantees in the convex setting. Subsequently, we use the reduction to ERM to quantify the generalization performance of the proposed algorithm on previously unseen instances. Finally, we experimentally validate our approach on synthetic and real-world problems and demonstrate improved performance compared to existing methods.

The primary goal of online change detection (OCD) is to promptly identify changes in the data stream. OCD problem find a wide variety of applications in diverse areas, e.g., security detection in smart grids and intrusion detection in communication networks. Prior research usually assumes precise knowledge of the system parameters. Nevertheless, this presumption often proves unattainable in practical scenarios due to factors such as estimation errors, system updates, etc. This paper aims to take the first attempt to develop a triadic-OCD framework with certifiable robustness, provable optimality, and guaranteed convergence. In addition, the proposed triadic-OCD algorithm can be realized in a fully asynchronous distributed manner, easing the necessity of transmitting the data to a single server. This asynchronous mechanism could also mitigate the straggler issue that faced by traditional synchronous algorithm. Moreover, the non-asymptotic convergence property of Triadic-OCD is theoretically analyzed, and its iteration complexity to achieve an $\epsilon$-optimal point is derived. Extensive experiments have been conducted to elucidate the effectiveness of the proposed method.

This paper explores the use of XGBoost for composite quantile regression. XGBoost is a highly popular model renowned for its flexibility, efficiency, and capability to deal with missing data. The optimization uses a second order approximation of the loss function, complicating the use of loss functions with a zero or vanishing second derivative. Quantile regression -- a popular approach to obtain conditional quantiles when point estimates alone are insufficient -- unfortunately uses such a loss function, the pinball loss. Existing workarounds are typically inefficient and can result in severe quantile crossings. In this paper, we present a smooth approximation of the pinball loss, the arctan pinball loss, that is tailored to the needs of XGBoost. Specifically, contrary to other smooth approximations, the arctan pinball loss has a relatively large second derivative, which makes it more suitable to use in the second order approximation. Using this loss function enables the simultaneous prediction of multiple quantiles, which is more efficient and results in far fewer quantile crossings.

Big Tech's appetite for energy is just about visible from the east coast of Scotland. Some 12 miles out to sea sits a wind farm, where each of the 60 giant turbines has blades roughly the length of an American football field. The utility companies behind the Moray West project had promised the site would be capable of generating enough electricity to power 1.3 million homes once completed. That was before Amazon stepped in. In January, Amazon announced it had struck a deal to claim more than half the site's 880 megawatts of output, part of its ongoing attempt to slake its unquenchable thirst for power.

We consider the prediction of general tensor properties of crystalline materials, including dielectric, piezoelectric, and elastic tensors. A key challenge here is how to make the predictions satisfy the unique tensor equivariance to O(3) group and invariance to crystal space groups. To this end, we propose a General Materials Tensor Network (GMTNet), which is carefully designed to satisfy the required symmetries. To evaluate our method, we curate a dataset and establish evaluation metrics that are tailored to the intricacies of crystal tensor predictions. Experimental results show that our GMTNet not only achieves promising performance on crystal tensors of various orders but also generates predictions fully consistent with the intrinsic crystal symmetries. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

The radio wave propagation channel is central to the performance of wireless communication systems. In this paper, we introduce a novel machine learning-empowered methodology for wireless channel modeling. The key ingredients include a point-cloud-based neural network and a Spherical Harmonics encoder with light probes. Our approach offers several significant advantages, including the flexibility to adjust antenna radiation patterns and transmitter/receiver locations, the capability to predict radio power maps, and the scalability of large-scale wireless scenes. As a result, it lays the groundwork for an end-to-end pipeline for network planning and deployment optimization. The proposed work is validated in various outdoor and indoor radio environments.

A continual learning (CL) model is desired for remote sensing image analysis because of varying camera parameters, spectral ranges, resolutions, etc. There exist some recent initiatives to develop CL techniques in this domain but they still depend on massive labelled samples which do not fully fit remote sensing applications because ground truths are often obtained via field-based surveys. This paper addresses this problem with a proposal of unsupervised flat-wide learning approach (UNISA) for unsupervised few-shot continual learning approaches of remote sensing image scene classifications which do not depend on any labelled samples for its model updates. UNISA is developed from the idea of prototype scattering and positive sampling for learning representations while the catastrophic forgetting problem is tackled with the flat-wide learning approach combined with a ball generator to address the data scarcity problem. Our numerical study with remote sensing image scene datasets and a hyperspectral dataset confirms the advantages of our solution. Source codes of UNISA are shared publicly in \url{https://github.com/anwarmaxsum/UNISA} to allow convenient future studies and reproductions of our numerical results.

As Large Language Models (LLMs) are increasingly deployed in real-world settings, understanding the knowledge they implicitly use when making decisions is critical. One way to capture this knowledge is in the form of Bayesian prior distributions. We develop a prompt-based workflow for eliciting prior distributions from LLMs. Our approach is based on iterated learning, a Markov chain Monte Carlo method in which successive inferences are chained in a way that supports sampling from the prior distribution. We validated our method in settings where iterated learning has previously been used to estimate the priors of human participants -- causal learning, proportion estimation, and predicting everyday quantities. We found that priors elicited from GPT-4 qualitatively align with human priors in these settings. We then used the same method to elicit priors from GPT-4 for a variety of speculative events, such as the timing of the development of superhuman AI.

Regional geometric information is crucial for determining grasp poses. A series of region-based methods succeed in extracting regional features and enhancing grasp detection quality. However, faced with a cluttered scene with multiple objects and potential collision, the definition of the grasp-relevant region remains inconsistent among methods, and the relationship between grasps and regional spaces remains incompletely investigated. In this paper, from a novel region-aware and grasp-centric viewpoint, we propose Normalized Grasp Space (NGS), unifying the grasp representation within a normalized regional space. The relationship among the grasp widths, region scales, and gripper sizes is considered and empowers our method to generalize to grippers and scenes with different scales. Leveraging the characteristics of the NGS, we find that 2D CNNs are surprisingly underestimated for complicated 6-DoF grasp detection tasks in clutter scenes and build a highly efficient Region-aware Normalized Grasp Network (RNGNet). Experiments conducted on the public benchmark show that our method achieves the best grasp detection results compared to the previous state-of-the-arts while attaining a real-time inference speed of approximately 50 FPS. Real-world cluttered scene clearance experiments underscore the effectiveness of our method with a higher success rate than other methods. Further human-to-robot handover and moving object grasping experiments demonstrate the potential of our proposed method for closed-loop grasping in dynamic scenarios.