We introduce Non-Euclidean-MDS (Neuc-MDS), an extension of classical Multidimensional Scaling (MDS) that accommodates non-Euclidean and non-metric inputs. The main idea is to generalize the standard inner product to symmetric bilinear forms to utilize the negative eigenvalues of dissimilarity Gram matrices. Neuc-MDS efficiently optimizes the choice of (both positive and negative) eigenvalues of the dissimilarity Gram matrix to reduce STRESS, the sum of squared pairwise error. We provide an in-depth error analysis and proofs of the optimality in minimizing lower bounds of STRESS. We demonstrate Neuc-MDS's ability to address limitations of classical MDS raised by prior research, and test it on various synthetic and real-world datasets in comparison with both linear and non-linear dimension reduction methods.

The objective of change point detection is to identify abrupt changes at potentially multiple points within a data sequence. This task is particularly challenging in the online setting where various types of changes can occur, including shifts in both the marginal and joint distributions of the data. This paper tackles these challenges by sequentially tracking correlation matrices on the Riemannian geometry, where the geodesic distances accurately capture the development of correlations. We propose Rio-CPD, a non-parametric correlation-aware online change point detection framework that combines the Riemannian geometry of the manifold of symmetric positive definite matrices and the cumulative sum statistic (CUSUM) for detecting change points. Rio-CPD enhances CUSUM by computing the geodesic distance from present observations to the Fr\'echet mean of previous observations. With careful choice of metrics equipped to the Riemannian geometry, Rio-CPD is simple and computationally efficient. Experimental results on both synthetic and real-world datasets demonstrate that Rio-CPD outperforms existing methods in detection accuracy and efficiency.

Large Language Models (LLMs) have achieved unparalleled success across diverse language modeling tasks in recent years. However, this progress has also intensified ethical concerns, impacting the deployment of LLMs in everyday contexts. This paper provides a comprehensive survey of ethical challenges associated with LLMs, from longstanding issues such as copyright infringement, systematic bias, and data privacy, to emerging problems like truthfulness and social norms. We critically analyze existing research aimed at understanding, examining, and mitigating these ethical risks. Our survey underscores integrating ethical standards and societal values into the development of LLMs, thereby guiding the development of responsible and ethically aligned language models.

Root cause analysis (RCA) is crucial for enhancing the reliability and performance of complex systems. However, progress in this field has been hindered by the lack of large-scale, open-source datasets tailored for RCA. To bridge this gap, we introduce LEMMA-RCA, a large dataset designed for diverse RCA tasks across multiple domains and modalities. LEMMA-RCA features various real-world fault scenarios from IT and OT operation systems, encompassing microservices, water distribution, and water treatment systems, with hundreds of system entities involved. We evaluate the quality of LEMMA-RCA by testing the performance of eight baseline methods on this dataset under various settings, including offline and online modes as well as single and multiple modalities. Our experimental results demonstrate the high quality of LEMMA-RCA. The dataset is publicly available at https://lemma-rca.github.io/.

Large language models (LLMs) have significantly advanced the field of natural language processing (NLP), providing a highly useful, task-agnostic foundation for a wide range of applications. However, directly applying LLMs to solve sophisticated problems in specific domains meets many hurdles, caused by the heterogeneity of domain data, the sophistication of domain knowledge, the uniqueness of domain objectives, and the diversity of the constraints (e.g., various social norms, cultural conformity, religious beliefs, and ethical standards in the domain applications). Domain specification techniques are key to make large language models disruptive in many applications. Specifically, to solve these hurdles, there has been a notable increase in research and practices conducted in recent years on the domain specialization of LLMs. This emerging field of study, with its substantial potential for impact, necessitates a comprehensive and systematic review to better summarize and guide ongoing work in this area. In this article, we present a comprehensive survey on domain specification techniques for large language models, an emerging direction critical for large language model applications. First, we propose a systematic taxonomy that categorizes the LLM domain-specialization techniques based on the accessibility to LLMs and summarizes the framework for all the subcategories as well as their relations and differences to each other. Second, we present an extensive taxonomy of critical application domains that can benefit dramatically from specialized LLMs, discussing their practical significance and open challenges. Last, we offer our insights into the current research status and future trends in this area.

Elastic geophysical properties (such as P- and S-wave velocities) are of great importance to various subsurface applications like CO$_2$ sequestration and energy exploration (e.g., hydrogen and geothermal). Elastic full waveform inversion (FWI) is widely applied for characterizing reservoir properties. In this paper, we introduce $\mathbf{\mathbb{E}^{FWI}}$, a comprehensive benchmark dataset that is specifically designed for elastic FWI. $\mathbf{\mathbb{E}^{FWI}}$ encompasses 8 distinct datasets that cover diverse subsurface geologic structures (flat, curve, faults, etc). The benchmark results produced by three different deep learning methods are provided. In contrast to our previously presented dataset (pressure recordings) for acoustic FWI (referred to as OpenFWI), the seismic dataset in $\mathbf{\mathbb{E}^{FWI}}$ has both vertical and horizontal components. Moreover, the velocity maps in $\mathbf{\mathbb{E}^{FWI}}$ incorporate both P- and S-wave velocities. While the multicomponent data and the added S-wave velocity make the data more realistic, more challenges are introduced regarding the convergence and computational cost of the inversion. We conduct comprehensive numerical experiments to explore the relationship between P-wave and S-wave velocities in seismic data. The relation between P- and S-wave velocities provides crucial insights into the subsurface properties such as lithology, porosity, fluid content, etc. We anticipate that $\mathbf{\mathbb{E}^{FWI}}$ will facilitate future research on multiparameter inversions and stimulate endeavors in several critical research topics of carbon-zero and new energy exploration. All datasets, codes and relevant information can be accessed through our website at https://efwi-lanl.github.io/

Full waveform inversion (FWI) is widely used in geophysics to reconstruct high-resolution velocity maps from seismic data. The recent success of data-driven FWI methods results in a rapidly increasing demand for open datasets to serve the geophysics community. We present OpenFWI, a collection of large-scale multi-structural benchmark datasets, to facilitate diversified, rigorous, and reproducible research on FWI. In particular, OpenFWI consists of 12 datasets (2.1TB in total) synthesized from multiple sources. It encompasses diverse domains in geophysics (interface, fault, CO2 reservoir, etc.), covers different geological subsurface structures (flat, curve, etc.), and contains various amounts of data samples (2K - 67K). It also includes a dataset for 3D FWI. Moreover, we use OpenFWI to perform benchmarking over four deep learning methods, covering both supervised and unsupervised learning regimes. Along with the benchmarks, we implement additional experiments, including physics-driven methods, complexity analysis, generalization study, uncertainty quantification, and so on, to sharpen our understanding of datasets and methods. The studies either provide valuable insights into the datasets and the performance, or uncover their current limitations. We hope OpenFWI supports prospective research on FWI and inspires future open-source efforts on AI for science. All datasets and related information can be accessed through our website at https://openfwi-lanl.github.io/

Over the last few years Explainable Clustering has gathered a lot of attention. Dasgupta et al. [ICML'20] initiated the study of explainable k-means and k-median clustering problems where the explanation is captured by a threshold decision tree which partitions the space at each node using axis parallel hyperplanes. Recently, Laber et al. [Pattern Recognition'23] made a case to consider the depth of the decision tree as an additional complexity measure of interest. In this work, we prove that even when the input points are in the Euclidean plane, then any depth reduction in the explanation incurs unbounded loss in the k-means and k-median cost. Formally, we show that there exists a data set X in the Euclidean plane, for which there is a decision tree of depth k-1 whose k-means/k-median cost matches the optimal clustering cost of X, but every decision tree of depth less than k-1 has unbounded cost w.r.t. the optimal cost of clustering. We extend our results to the k-center objective as well, albeit with weaker guarantees.

Applying Global Self-attention (GSA) mechanism over features has achieved remarkable success on Convolutional Neural Networks (CNNs). However, it is not clear if Graph Convolutional Networks (GCNs) can similarly benefit from such a technique. In this paper, inspired by the similarity between CNNs and GCNs, we study the impact of the Global Self-attention mechanism on GCNs. We find that consistent with the intuition, the GSA mechanism allows GCNs to capture feature-based vertex relations regardless of edge connections; As a result, the GSA mechanism can introduce extra expressive power to the GCNs. Furthermore, we analyze the impacts of the GSA mechanism on the issues of overfitting and over-smoothing. We prove that the GSA mechanism can alleviate both the overfitting and the over-smoothing issues based on some recent technical developments. Experiments on multiple benchmark datasets illustrate both superior expressive power and less significant overfitting and over-smoothing problems for the GSA-augmented GCNs, which corroborate the intuitions and the theoretical results.

The paper presents Imbalance-XGBoost, a Python package that combines the powerful XGBoost software with weighted and focal losses to tackle binary label-imbalanced classification tasks. Though a small-scale program in terms of size, the package is, to the best of the authors' knowledge, the first of its kind which provides an integrated implementation for the two losses on XGBoost and brings a general-purpose extension on XGBoost for label-imbalanced scenarios. In this paper, the design and usage of the package are described with exemplar code listings, and its convenience to be integrated into Python-driven Machine Learning projects is illustrated. Furthermore, as the first- and second-order derivatives of the loss functions are essential for the implementations, the algebraic derivation is discussed and it can be deemed as a separate algorithmic contribution. The performances of the algorithms implemented in the package are empirically evaluated on Parkinson's disease classification data set, and multiple state-of-the-art performances have been observed. Given the scalable nature of XGBoost, the package has great potentials to be applied to real-life binary classification tasks, which are usually of large-scale and label-imbalanced.