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.
Semi-supervised learning has received considerable attention for its potential to leverage abundant unlabeled data to enhance model robustness. Pseudo labeling is a widely used strategy in semi supervised learning. However, existing methods often suffer from noise contamination, which can undermine model performance. To tackle this challenge, we introduce a novel Synergy-Guided Regional Supervision of Pseudo Labels (SGRS-Net) framework. Built upon the mean teacher network, we employ a Mix Augmentation module to enhance the unlabeled data. By evaluating the synergy before and after augmentation, we strategically partition the pseudo labels into distinct regions. Additionally, we introduce a Region Loss Evaluation module to assess the loss across each delineated area. Extensive experiments conducted on the LA dataset have demonstrated superior performance over state-of-the-art techniques, underscoring the efficiency and practicality of our framework.
We present a computational formulation for the approximate version of several variational inequality problems, investigating their computational complexity and establishing PPAD-completeness. Examining applications in computational game theory, we specifically focus on two key concepts: resilient Nash equilibrium, and multi-leader-follower games -- domains traditionally known for the absence of general solutions. In the presence of standard assumptions and relaxation techniques, we formulate problem versions for such games that are expressible in terms of variational inequalities, ultimately leading to proofs of PPAD-completeness.
Storytelling is a fundamental aspect of human communication, relying heavily on creativity to produce narratives that are novel, appropriate, and surprising. While large language models (LLMs) have recently demonstrated the ability to generate high-quality stories, their creative capabilities remain underexplored. Previous research has either focused on creativity tests requiring short responses or primarily compared model performance in story generation to that of professional writers. However, the question of whether LLMs exhibit creativity in writing short stories on par with the average human remains unanswered. In this work, we conduct a systematic analysis of creativity in short story generation across LLMs and everyday people. Using a five-sentence creative story task, commonly employed in psychology to assess human creativity, we automatically evaluate model- and human-generated stories across several dimensions of creativity, including novelty, surprise, and diversity. Our findings reveal that while LLMs can generate stylistically complex stories, they tend to fall short in terms of creativity when compared to average human writers.
Large language models have demonstrated remarkable capabilities, but their performance is heavily reliant on effective prompt engineering. Automatic prompt optimization (APO) methods are designed to automate this and can be broadly categorized into those targeting instructions (instruction optimization, IO) vs. those targeting exemplars (exemplar optimization, EO). Despite their shared objective, these have evolved rather independently, with IO receiving more research attention recently. This paper seeks to bridge this gap by comprehensively comparing the performance of representative IO and EO techniques both isolation and combination on a diverse set of challenging tasks. Our findings reveal that intelligently reusing model-generated input-output pairs obtained from evaluating prompts on the validation set as exemplars, consistently improves performance on top of IO methods but is currently under-investigated. We also find that despite the recent focus on IO, how we select exemplars can outweigh how we optimize instructions, with EO strategies as simple as random search outperforming state-of-the-art IO methods with seed instructions without any optimization. Moreover, we observe a synergy between EO and IO, with optimal combinations surpassing the individual contributions. We conclude that studying exemplar optimization both as a standalone method and its optimal combination with instruction optimization remain a crucial aspect of APO and deserve greater consideration in future research, even in the era of highly capable instruction-following models.
Mixup is a data augmentation technique that relies on training using random convex combinations of data points and their labels. In recent years, Mixup has become a standard primitive used in the training of state-of-the-art image classification models due to its demonstrated benefits over empirical risk minimization with regards to generalization and robustness. In this work, we try to explain some of this success from a feature learning perspective. We focus our attention on classification problems in which each class may have multiple associated features (or views) that can be used to predict the class correctly. Our main theoretical results demonstrate that, for a non-trivial class of data distributions with two features per class, training a 2-layer convolutional network using empirical risk minimization can lead to learning only one feature for almost all classes while training with a specific instantiation of Mixup succeeds in learning both features for every class. We also show empirically that these theoretical insights extend to the practical settings of image benchmarks modified to have multiple features.
Understanding how information can efficiently spread in distributed systems under noisy communications is a fundamental question in both biological research and artificial system design. When agents are able to control whom they interact with, noise can often be mitigated through redundancy or other coding techniques, but it may have fundamentally different consequences on well-mixed systems. Specifically, Boczkowski et al. (2018) considered the noisy $\mathcal{PULL}(h)$ model, where each message can be viewed as any other message with probability $\delta$. The authors proved that in this model, the basic task of propagating a bit value from a single source to the whole population requires $\Omega(\frac{n\delta}{h(1-\delta|\Sigma|)^2})$ (parallel) rounds. The current work shows that the aforementioned lower bound is almost tight. In particular, when each agent observes all other agents in each round, which relates to scenarios where each agent senses the system's average tendency, information spreading can reliably be achieved in $\mathcal{O}(\log n)$ time, assuming constant noise. We present two simple and highly efficient protocols, thus suggesting their applicability to real-life scenarios. Notably, they also work in the presence of multiple conflicting sources and efficiently converge to their plurality opinion. The first protocol we present uses 1-bit messages but relies on a simultaneous wake-up assumption. By increasing the message size to 2 bits and removing the speedup in the information spreading time that may result from having multiple sources, we also present a simple and highly efficient self-stabilizing protocol that avoids the simultaneous wake-up requirement. Overall, our results demonstrate how, under stochastic communication, increasing the sample size can compensate for the lack of communication structure by linearly accelerating information spreading time.
The fusion of causal models with deep learning introducing increasingly intricate data sets, such as the causal associations within images or between textual components, has surfaced as a focal research area. Nonetheless, the broadening of original causal concepts and theories to such complex, non-statistical data has been met with serious challenges. In response, our study proposes redefinitions of causal data into three distinct categories from the standpoint of causal structure and representation: definite data, semi-definite data, and indefinite data. Definite data chiefly pertains to statistical data used in conventional causal scenarios, while semi-definite data refers to a spectrum of data formats germane to deep learning, including time-series, images, text, and others. Indefinite data is an emergent research sphere inferred from the progression of data forms by us. To comprehensively present these three data paradigms, we elaborate on their formal definitions, differences manifested in datasets, resolution pathways, and development of research. We summarize key tasks and achievements pertaining to definite and semi-definite data from myriad research undertakings, present a roadmap for indefinite data, beginning with its current research conundrums. Lastly, we classify and scrutinize the key datasets presently utilized within these three paradigms.
Mathematical reasoning is a fundamental aspect of human intelligence and is applicable in various fields, including science, engineering, finance, and everyday life. The development of artificial intelligence (AI) systems capable of solving math problems and proving theorems has garnered significant interest in the fields of machine learning and natural language processing. For example, mathematics serves as a testbed for aspects of reasoning that are challenging for powerful deep learning models, driving new algorithmic and modeling advances. On the other hand, recent advances in large-scale neural language models have opened up new benchmarks and opportunities to use deep learning for mathematical reasoning. In this survey paper, we review the key tasks, datasets, and methods at the intersection of mathematical reasoning and deep learning over the past decade. We also evaluate existing benchmarks and methods, and discuss future research directions in this domain.
In pace with developments in the research field of artificial intelligence, knowledge graphs (KGs) have attracted a surge of interest from both academia and industry. As a representation of semantic relations between entities, KGs have proven to be particularly relevant for natural language processing (NLP), experiencing a rapid spread and wide adoption within recent years. Given the increasing amount of research work in this area, several KG-related approaches have been surveyed in the NLP research community. However, a comprehensive study that categorizes established topics and reviews the maturity of individual research streams remains absent to this day. Contributing to closing this gap, we systematically analyzed 507 papers from the literature on KGs in NLP. Our survey encompasses a multifaceted review of tasks, research types, and contributions. As a result, we present a structured overview of the research landscape, provide a taxonomy of tasks, summarize our findings, and highlight directions for future work.
Deep neural networks have revolutionized many machine learning tasks in power systems, ranging from pattern recognition to signal processing. The data in these tasks is typically represented in Euclidean domains. Nevertheless, there is an increasing number of applications in power systems, where data are collected from non-Euclidean domains and represented as the graph-structured data with high dimensional features and interdependency among nodes. The complexity of graph-structured data has brought significant challenges to the existing deep neural networks defined in Euclidean domains. Recently, many studies on extending deep neural networks for graph-structured data in power systems have emerged. In this paper, a comprehensive overview of graph neural networks (GNNs) in power systems is proposed. Specifically, several classical paradigms of GNNs structures (e.g., graph convolutional networks, graph recurrent neural networks, graph attention networks, graph generative networks, spatial-temporal graph convolutional networks, and hybrid forms of GNNs) are summarized, and key applications in power systems such as fault diagnosis, power prediction, power flow calculation, and data generation are reviewed in detail. Furthermore, main issues and some research trends about the applications of GNNs in power systems are discussed.