This paper presents a novel framework for full-waveform seismic source inversion using simulation-based inference (SBI). Traditional probabilistic approaches often rely on simplifying assumptions about data errors, which we show can lead to inaccurate uncertainty quantification. SBI addresses this limitation by building an empirical probabilistic model of the data errors using machine learning models, known as neural density estimators, which can then be integrated into the Bayesian inference framework. We apply the SBI framework to point-source moment tensor inversions as well as joint moment tensor and time-location inversions. We construct a range of synthetic examples to explore the quality of the SBI solutions, as well as to compare the SBI results with standard Gaussian likelihood-based Bayesian inversions. We then demonstrate that under real seismic noise, common Gaussian likelihood assumptions for treating full-waveform data yield overconfident posterior distributions that underestimate the moment tensor component uncertainties by up to a factor of 3. We contrast this with SBI, which produces well-calibrated posteriors that generally agree with the true seismic source parameters, and offers an order-of-magnitude reduction in the number of simulations required to perform inference compared to standard Monte Carlo techniques. Finally, we apply our methodology to a pair of moderate magnitude earthquakes in the North Atlantic. We utilise seismic waveforms recorded by the recent UPFLOW ocean bottom seismometer array as well as by regional land stations in the Azores, comparing full moment tensor and source-time location posteriors between SBI and a Gaussian likelihood approach. We find that our adaptation of SBI can be directly applied to real earthquake sources to efficiently produce high quality posterior distributions that significantly improve upon Gaussian likelihood approaches.

Crime linkage is the process of analyzing criminal behavior data to determine whether a pair or group of crime cases are connected or belong to a series of offenses. This domain has been extensively studied by researchers in sociology, psychology, and statistics. More recently, it has drawn interest from computer scientists, especially with advances in artificial intelligence. Despite this, the literature indicates that work in this latter discipline is still in its early stages. This study aims to understand the challenges faced by machine learning approaches in crime linkage and to support foundational knowledge for future data-driven methods. To achieve this goal, we conducted a comprehensive survey of the main literature on the topic and developed a general framework for crime linkage processes, thoroughly describing each step. Our goal was to unify insights from diverse fields into a shared terminology to enhance the research landscape for those intrigued by this subject.

Large-scale deployment of large language models (LLMs) in various applications, such as chatbots and virtual assistants, requires LLMs to be culturally sensitive to the user to ensure inclusivity. Culture has been widely studied in psychology and anthropology, and there has been a recent surge in research on making LLMs more culturally inclusive in LLMs that goes beyond multilinguality and builds on findings from psychology and anthropology. In this paper, we survey efforts towards incorporating cultural awareness into text-based and multimodal LLMs. We start by defining cultural awareness in LLMs, taking the definitions of culture from anthropology and psychology as a point of departure. We then examine methodologies adopted for creating cross-cultural datasets, strategies for cultural inclusion in downstream tasks, and methodologies that have been used for benchmarking cultural awareness in LLMs. Further, we discuss the ethical implications of cultural alignment, the role of Human-Computer Interaction in driving cultural inclusion in LLMs, and the role of cultural alignment in driving social science research. We finally provide pointers to future research based on our findings about gaps in the literature.

Ontologies are useful for automatic machine processing of domain knowledge as they represent it in a structured format. Yet, constructing ontologies requires substantial manual effort. To automate part of this process, large language models (LLMs) have been applied to solve various subtasks of ontology learning. However, this partial ontology learning does not capture the interactions between subtasks. We address this gap by introducing OLLM, a general and scalable method for building the taxonomic backbone of an ontology from scratch. Rather than focusing on subtasks, like individual relations between entities, we model entire subcomponents of the target ontology by finetuning an LLM with a custom regulariser that reduces overfitting on high-frequency concepts. We introduce a novel suite of metrics for evaluating the quality of the generated ontology by measuring its semantic and structural similarity to the ground truth. In contrast to standard metrics, our metrics use deep learning techniques to define more robust distance measures between graphs. Both our quantitative and qualitative results on Wikipedia show that OLLM outperforms subtask composition methods, producing more semantically accurate ontologies while maintaining structural integrity. We further demonstrate that our model can be effectively adapted to new domains, like arXiv, needing only a small number of training examples. Our source code and datasets are available at https://github.com/andylolu2/ollm.

Embodied agents designed to assist users with tasks must engage in natural language interactions, interpret instructions, execute actions, and communicate effectively to resolve issues. However, collecting large-scale, diverse datasets of situated human-robot dialogues to train and evaluate such agents is expensive, labor-intensive, and time-consuming. To address this challenge, we propose building a large language model (LLM)-based user agent that can simulate user behavior during interactions with an embodied agent in a virtual environment. Given a user goal (e.g., make breakfast), at each time step, the user agent may observe" the robot actions or speak" to either intervene with the robot or answer questions. Such a user agent assists in improving the scalability and efficiency of embodied dialogues dataset generation and is critical for enhancing and evaluating the robot's interaction and task completion ability, as well as for research in reinforcement learning using AI feedback. We evaluate our user agent's ability to generate human-like behaviors by comparing its simulated dialogues with the TEACh dataset. We perform three experiments: zero-shot prompting to predict dialogue acts, few-shot prompting, and fine-tuning on the TEACh training subset. Results show the LLM-based user agent achieves an F-measure of 42% with zero-shot prompting and 43.4% with few-shot prompting in mimicking human speaking behavior. Through fine-tuning, performance in deciding when to speak remained stable, while deciding what to say improved from 51.1% to 62.5%. These findings showcase the feasibility of the proposed approach for assessing and enhancing the effectiveness of robot task completion through natural language communication.

Research has shown the effectiveness of reasoning (e.g., Chain-of-Thought), planning (e.g., SelfAsk), and retrieval augmented generation strategies to improve the performance of Large Language Models (LLMs) on various tasks, such as question answering. However, using a single fixed strategy to answer different kinds of questions is suboptimal in performance and inefficient in terms of generated output tokens and performed retrievals. In our work, we propose a novel technique DyPlan, to induce a dynamic strategy selection process in LLMs, to improve performance and reduce costs in question-answering. DyPlan incorporates an initial decision step to select the most suitable strategy conditioned on the input question and guides the LLM's response generation accordingly. We extend DyPlan to DyPlan-verify, adding an internal verification and correction process to further enrich the generated answer. Experiments on three prominent multi-hop question answering (MHQA) datasets reveal how DyPlan can improve model performance by 7-13% while reducing the cost by 11-32% relative to the best baseline model.

Learning with identical train and test distributions has been extensively investigated both practically and theoretically. Much remains to be understood, however, in statistical learning under distribution shifts. This paper focuses on a distribution shift setting where train and test distributions can be related by classes of (data) transformation maps. We initiate a theoretical study for this framework, investigating learning scenarios where the target class of transformations is either known or unknown. We establish learning rules and algorithmic reductions to Empirical Risk Minimization (ERM), accompanied with learning guarantees. We obtain upper bounds on the sample complexity in terms of the VC dimension of the class composing predictors with transformations, which we show in many cases is not much larger than the VC dimension of the class of predictors. We highlight that the learning rules we derive offer a game-theoretic viewpoint on distribution shift: a learner searching for predictors and an adversary searching for transformation maps to respectively minimize and maximize the worst-case loss.

Large Language Models (LLMs) are increasingly employed for simulations, enabling applications in role-playing agents and Computational Social Science (CSS). However, the reliability of these simulations is under-explored, which raises concerns about the trustworthiness of LLMs in these applications. In this paper, we aim to answer ``How reliable is LLM-based simulation?'' To address this, we introduce TrustSim, an evaluation dataset covering 10 CSS-related topics, to systematically investigate the reliability of the LLM simulation. We conducted experiments on 14 LLMs and found that inconsistencies persist in the LLM-based simulated roles. In addition, the consistency level of LLMs does not strongly correlate with their general performance. To enhance the reliability of LLMs in simulation, we proposed Adaptive Learning Rate Based ORPO (AdaORPO), a reinforcement learning-based algorithm to improve the reliability in simulation across 7 LLMs. Our research provides a foundation for future studies to explore more robust and trustworthy LLM-based simulations.

The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of molecular structures. However, decoding a molecular structure from its mass spectrum is exceptionally challenging, even when performed by human experts. As a result, the vast majority of acquired MS/MS spectra remain uninterpreted, thereby limiting our understanding of the underlying (bio)chemical processes. Despite decades of progress in machine learning applications for predicting molecular structures from MS/MS spectra, the development of new methods is severely hindered by the lack of standard datasets and evaluation protocols. To address this problem, we propose MassSpecGym -- the first comprehensive benchmark for the discovery and identification of molecules from MS/MS data. Our benchmark comprises the largest publicly available collection of high-quality labeled MS/MS spectra and defines three MS/MS annotation challenges: \textit{de novo} molecular structure generation, molecule retrieval, and spectrum simulation. It includes new evaluation metrics and a generalization-demanding data split, therefore standardizing the MS/MS annotation tasks and rendering the problem accessible to the broad machine learning community. MassSpecGym is publicly available at \url{https://github.com/pluskal-lab/MassSpecGym}.

As large language models (LLMs) expand into performing as agents for real-world applications beyond traditional NLP tasks, evaluating their robustness becomes increasingly important. However, existing benchmarks often overlook critical dimensions like cultural and social awareness. To address these, we introduce CASA, a benchmark designed to assess LLM agents' sensitivity to cultural and social norms across two web-based tasks: online shopping and social discussion forums. Our approach evaluates LLM agents' ability to detect and appropriately respond to norm-violating user queries and observations. Furthermore, we propose a comprehensive evaluation framework that measures awareness coverage, helpfulness in managing user queries, and the violation rate when facing misleading web content. Experiments show that current LLMs perform significantly better in non-agent than in web-based agent environments, with agents achieving less than 10% awareness coverage and over 40% violation rates. To improve performance, we explore two methods: prompting and fine-tuning, and find that combining both methods can offer complementary advantages -- fine-tuning on culture-specific datasets significantly enhances the agents' ability to generalize across different regions, while prompting boosts the agents' ability to navigate complex tasks. These findings highlight the importance of constantly benchmarking LLM agents' cultural and social awareness during the development cycle.