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Large language models (LLMs) have received increasing attention. However, due to the complexity of its capabilities, how to rationally evaluate the capabilities of LLMs is still a task to be solved. We propose the RoCar method, which utilizes the defined basic schemas to randomly construct a task graph and generates natural language evaluation tasks based on the task graph to evaluate the reasoning and memory abilities of LLMs respectively. Due to the very large randomness of the task construction process, it is possible to ensure that none of the LLMs to be tested has directly learned the evaluation tasks, guaranteeing the fairness of the evaluation method.

Classification tasks are typically handled using Machine Learning (ML) models, which lack a balance between accuracy and interpretability. This paper introduces a new approach for classification tasks using Large Language Models (LLMs) in an explainable method. Unlike ML models, which rely heavily on data cleaning and feature engineering, this method streamlines the process using LLMs. This paper proposes a method called "Language Model Learning (LML)" powered by a new method called "Data-Augmented Prediction (DAP)." The classification is performed by LLMs using a method similar to that used by humans who manually explore and understand the data to decide classifications. In the process of LML, a dataset is summarized and evaluated to determine the features leading to each label the most. In the DAP process, the system uses the data summary and a row of the testing dataset to automatically generate a query to retrieve relevant rows from the dataset for context-aware classification. LML and DAP unlock new possibilities in areas that require explainable and context-aware decisions by ensuring satisfactory accuracy even with complex data. The system scored an accuracy above 90% in some test cases, confirming the effectiveness and potential of the system to outperform ML models in various scenarios. The source code is available at //github.com/Pro-GenAI/LML-DAP

Large language models (LLMs) are increasingly being used in materials science. However, little attention has been given to benchmarking and standardized evaluation for LLM-based materials property prediction, which hinders progress. We present LLM4Mat-Bench, the largest benchmark to date for evaluating the performance of LLMs in predicting the properties of crystalline materials. LLM4Mat-Bench contains about 1.9M crystal structures in total, collected from 10 publicly available materials data sources, and 45 distinct properties. LLM4Mat-Bench features different input modalities: crystal composition, CIF, and crystal text description, with 4.7M, 615.5M, and 3.1B tokens in total for each modality, respectively. We use LLM4Mat-Bench to fine-tune models with different sizes, including LLM-Prop and MatBERT, and provide zero-shot and few-shot prompts to evaluate the property prediction capabilities of LLM-chat-like models, including Llama, Gemma, and Mistral. The results highlight the challenges of general-purpose LLMs in materials science and the need for task-specific predictive models and task-specific instruction-tuned LLMs in materials property prediction.

Chain-of-thought (CoT) prompting has become a widely used strategy for working with large language and multimodal models. While CoT has been shown to improve performance across many tasks, determining the settings in which it is effective remains an ongoing effort. In particular, it is still an open question in what settings CoT systematically reduces model performance. In this paper, we seek to identify the characteristics of tasks where CoT reduces performance by drawing inspiration from cognitive psychology, looking at cases where (i) verbal thinking or deliberation hurts performance in humans, and (ii) the constraints governing human performance generalize to language models. Three such cases are implicit statistical learning, visual recognition, and classifying with patterns containing exceptions. In extensive experiments across all three settings, we find that a diverse collection of state-of-the-art models exhibit significant drop-offs in performance (e.g., up to 36.3% absolute accuracy for OpenAI o1-preview compared to GPT-4o) when using inference-time reasoning compared to zero-shot counterparts. We also identify three tasks that satisfy condition (i) but not (ii), and find that while verbal thinking reduces human performance in these tasks, CoT retains or increases model performance. Overall, our results show that while there is not an exact parallel between the cognitive processes of models and those of humans, considering cases where thinking has negative consequences for human performance can help us identify settings where it negatively impacts models. By connecting the literature on human deliberation with evaluations of CoT, we offer a new tool that can be used in understanding the impact of prompt choices and inference-time reasoning.

The rise of large language models (LLMs) has led many researchers to consider their usage for scientific work. Some have found benefits using LLMs to augment or automate aspects of their research pipeline, while others have urged caution due to risks and ethical concerns. Yet little work has sought to quantify and characterize how researchers use LLMs and why. We present the first large-scale survey of 816 verified research article authors to understand how the research community leverages and perceives LLMs as research tools. We examine participants' self-reported LLM usage, finding that 81% of researchers have already incorporated LLMs into different aspects of their research workflow. We also find that traditionally disadvantaged groups in academia (non-White, junior, and non-native English speaking researchers) report higher LLM usage and perceived benefits, suggesting potential for improved research equity. However, women, non-binary, and senior researchers have greater ethical concerns, potentially hindering adoption.

Agent-based modeling and simulation has evolved as a powerful tool for modeling complex systems, offering insights into emergent behaviors and interactions among diverse agents. Integrating large language models into agent-based modeling and simulation presents a promising avenue for enhancing simulation capabilities. This paper surveys the landscape of utilizing large language models in agent-based modeling and simulation, examining their challenges and promising future directions. In this survey, since this is an interdisciplinary field, we first introduce the background of agent-based modeling and simulation and large language model-empowered agents. We then discuss the motivation for applying large language models to agent-based simulation and systematically analyze the challenges in environment perception, human alignment, action generation, and evaluation. Most importantly, we provide a comprehensive overview of the recent works of large language model-empowered agent-based modeling and simulation in multiple scenarios, which can be divided into four domains: cyber, physical, social, and hybrid, covering simulation of both real-world and virtual environments. Finally, since this area is new and quickly evolving, we discuss the open problems and promising future directions.

Following unprecedented success on the natural language tasks, Transformers have been successfully applied to several computer vision problems, achieving state-of-the-art results and prompting researchers to reconsider the supremacy of convolutional neural networks (CNNs) as {de facto} operators. Capitalizing on these advances in computer vision, the medical imaging field has also witnessed growing interest for Transformers that can capture global context compared to CNNs with local receptive fields. Inspired from this transition, in this survey, we attempt to provide a comprehensive review of the applications of Transformers in medical imaging covering various aspects, ranging from recently proposed architectural designs to unsolved issues. Specifically, we survey the use of Transformers in medical image segmentation, detection, classification, reconstruction, synthesis, registration, clinical report generation, and other tasks. In particular, for each of these applications, we develop taxonomy, identify application-specific challenges as well as provide insights to solve them, and highlight recent trends. Further, we provide a critical discussion of the field's current state as a whole, including the identification of key challenges, open problems, and outlining promising future directions. We hope this survey will ignite further interest in the community and provide researchers with an up-to-date reference regarding applications of Transformer models in medical imaging. Finally, to cope with the rapid development in this field, we intend to regularly update the relevant latest papers and their open-source implementations at \url{//github.com/fahadshamshad/awesome-transformers-in-medical-imaging}.

Transformer-based pretrained language models (T-PTLMs) have achieved great success in almost every NLP task. The evolution of these models started with GPT and BERT. These models are built on the top of transformers, self-supervised learning and transfer learning. Transformed-based PTLMs learn universal language representations from large volumes of text data using self-supervised learning and transfer this knowledge to downstream tasks. These models provide good background knowledge to downstream tasks which avoids training of downstream models from scratch. In this comprehensive survey paper, we initially give a brief overview of self-supervised learning. Next, we explain various core concepts like pretraining, pretraining methods, pretraining tasks, embeddings and downstream adaptation methods. Next, we present a new taxonomy of T-PTLMs and then give brief overview of various benchmarks including both intrinsic and extrinsic. We present a summary of various useful libraries to work with T-PTLMs. Finally, we highlight some of the future research directions which will further improve these models. We strongly believe that this comprehensive survey paper will serve as a good reference to learn the core concepts as well as to stay updated with the recent happenings in T-PTLMs.

With the advances of data-driven machine learning research, a wide variety of prediction problems have been tackled. It has become critical to explore how machine learning and specifically deep learning methods can be exploited to analyse healthcare data. A major limitation of existing methods has been the focus on grid-like data; however, the structure of physiological recordings are often irregular and unordered which makes it difficult to conceptualise them as a matrix. As such, graph neural networks have attracted significant attention by exploiting implicit information that resides in a biological system, with interactive nodes connected by edges whose weights can be either temporal associations or anatomical junctions. In this survey, we thoroughly review the different types of graph architectures and their applications in healthcare. We provide an overview of these methods in a systematic manner, organized by their domain of application including functional connectivity, anatomical structure and electrical-based analysis. We also outline the limitations of existing techniques and discuss potential directions for future research.

Link prediction on knowledge graphs (KGs) is a key research topic. Previous work mainly focused on binary relations, paying less attention to higher-arity relations although they are ubiquitous in real-world KGs. This paper considers link prediction upon n-ary relational facts and proposes a graph-based approach to this task. The key to our approach is to represent the n-ary structure of a fact as a small heterogeneous graph, and model this graph with edge-biased fully-connected attention. The fully-connected attention captures universal inter-vertex interactions, while with edge-aware attentive biases to particularly encode the graph structure and its heterogeneity. In this fashion, our approach fully models global and local dependencies in each n-ary fact, and hence can more effectively capture associations therein. Extensive evaluation verifies the effectiveness and superiority of our approach. It performs substantially and consistently better than current state-of-the-art across a variety of n-ary relational benchmarks. Our code is publicly available.