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The CTL learning problem consists in finding for a given sample of positive and negative Kripke structures a distinguishing CTL formula that is verified by the former but not by the latter. Further constraints may bound the size and shape of the desired formula or even ask for its minimality in terms of syntactic size. This synthesis problem is motivated by explanation generation for dissimilar models, e.g. comparing a faulty implementation with the original protocol. We devise a SAT-based encoding for a fixed size CTL formula, then provide an incremental approach that guarantees minimality. We further report on a prototype implementation whose contribution is twofold: first, it allows us to assess the efficiency of various output fragments and optimizations. Secondly, we can experimentally evaluate this tool by randomly mutating Kripke structures or syntactically introducing errors in higher-level models, then learning CTL distinguishing formulas.

We consider the task of constructing confidence intervals with differential privacy. We propose two private variants of the non-parametric bootstrap, which privately compute the median of the results of multiple ``little'' bootstraps run on partitions of the data and give asymptotic bounds on the coverage error of the resulting confidence intervals. For a fixed differential privacy parameter $\epsilon$, our methods enjoy the same error rates as that of the non-private bootstrap to within logarithmic factors in the sample size $n$. We empirically validate the performance of our methods for mean estimation, median estimation, and logistic regression with both real and synthetic data. Our methods achieve similar coverage accuracy to existing methods (and non-private baselines) while providing notably shorter ($\gtrsim 10$ times) confidence intervals than previous approaches.

Machine learning models are widely used but can also often be wrong. Users would benefit from a reliable indication of whether a given output from a given model should be trusted, so a rational decision can be made whether to use the output or not. For example, outputs can be associated with a confidence measure; if this confidence measure is strongly associated with likelihood of correctness, then the model is said to be well-calibrated. In this case, for example, high-confidence outputs could be safely accepted, and low-confidence outputs rejected. Calibration has so far been studied in non-generative (e.g., classification) settings, especially in Software Engineering. However, generated code can quite often be wrong: Developers need to know when they should e.g., directly use, use after careful review, or discard model-generated code; thus Calibration is vital in generative settings. However, the notion of correctness of generated code is non-trivial, and thus so is Calibration. In this paper we make several contributions. We develop a framework for evaluating the Calibration of code-generating models. We consider several tasks, correctness criteria, datasets, and approaches, and find that by and large generative code models are not well-calibrated out of the box. We then show how Calibration can be improved, using standard methods such as Platt scaling. Our contributions will lead to better-calibrated decision-making in the current use of code generated by language models, and offers a framework for future research to further improve calibration methods for generative models in Software Engineering.

Diffusion models excel at modeling complex and multimodal trajectory distributions for decision-making and control. Reward-gradient guided denoising has been recently proposed to generate trajectories that maximize both a differentiable reward function and the likelihood under the data distribution captured by a diffusion model. Reward-gradient guided denoising requires a differentiable reward function fitted to both clean and noised samples, limiting its applicability as a general trajectory optimizer. In this paper, we propose DiffusionES, a method that combines gradient-free optimization with trajectory denoising to optimize black-box non-differentiable objectives while staying in the data manifold. Diffusion-ES samples trajectories during evolutionary search from a diffusion model and scores them using a black-box reward function. It mutates high-scoring trajectories using a truncated diffusion process that applies a small number of noising and denoising steps, allowing for much more efficient exploration of the solution space. We show that DiffusionES achieves state-of-the-art performance on nuPlan, an established closed-loop planning benchmark for autonomous driving. Diffusion-ES outperforms existing sampling-based planners, reactive deterministic or diffusion-based policies, and reward-gradient guidance. Additionally, we show that unlike prior guidance methods, our method can optimize non-differentiable language-shaped reward functions generated by few-shot LLM prompting. When guided by a human teacher that issues instructions to follow, our method can generate novel, highly complex behaviors, such as aggressive lane weaving, which are not present in the training data. This allows us to solve the hardest nuPlan scenarios which are beyond the capabilities of existing trajectory optimization methods and driving policies.

The scarcity of class-labeled data is a ubiquitous bottleneck in many machine learning problems. While abundant unlabeled data typically exist and provide a potential solution, it is highly challenging to exploit them. In this paper, we address this problem by leveraging Positive-Unlabeled~(PU) classification and the conditional generation with extra unlabeled data \emph{simultaneously}. In particular, we present a novel training framework to jointly target both PU classification and conditional generation when exposed to extra data, especially out-of-distribution unlabeled data, by exploring the interplay between them: 1) enhancing the performance of PU classifiers with the assistance of a novel Classifier-Noise-Invariant Conditional GAN~(CNI-CGAN) that is robust to noisy labels, 2) leveraging extra data with predicted labels from a PU classifier to help the generation. Theoretically, we prove the optimal condition of CNI-CGAN, and experimentally, we conducted extensive evaluations on diverse datasets, verifying the simultaneous improvements in both classification and generation.

Instruction tuning of the Large Vision-language Models (LVLMs) has revolutionized the development of versatile models with zero-shot generalization across a wide range of downstream vision-language tasks. However, diversity of training tasks of different sources and formats would lead to inevitable task conflicts, where different tasks conflicts for the same set of model parameters, resulting in sub-optimal instruction-following abilities. To address that, we propose the Mixture of Cluster-conditional LoRA Experts (MoCLE), a novel Mixture of Experts (MoE) architecture designed to activate the task-customized model parameters based on the instruction clusters. A separate universal expert is further incorporated to improve the generalization capabilities of MoCLE for novel instructions. Extensive experiments on 10 zero-shot tasks demonstrate the effectiveness of MoCLE.

Large language models (LLMs) exhibit remarkable performance improvement through in-context learning (ICL) by leveraging task-specific examples in the input. However, the mechanisms behind this improvement remain elusive. In this work, we investigate how LLM embeddings and attention representations change following in-context-learning, and how these changes mediate improvement in behavior. We employ neuroscience-inspired techniques such as representational similarity analysis (RSA) and propose novel methods for parameterized probing and measuring ratio of attention to relevant vs. irrelevant information in Llama-2 70B and Vicuna 13B. We designed two tasks with a priori relationships among their conditions: linear regression and reading comprehension. We formed hypotheses about expected similarities in task representations and measured hypothesis alignment of LLM representations before and after ICL as well as changes in attention. Our analyses revealed a meaningful correlation between improvements in behavior after ICL and changes in both embeddings and attention weights across LLM layers. This empirical framework empowers a nuanced understanding of how latent representations shape LLM behavior, offering valuable tools and insights for future research and practical applications.

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.

This PhD thesis contains several contributions to the field of statistical causal modeling. Statistical causal models are statistical models embedded with causal assumptions that allow for the inference and reasoning about the behavior of stochastic systems affected by external manipulation (interventions). This thesis contributes to the research areas concerning the estimation of causal effects, causal structure learning, and distributionally robust (out-of-distribution generalizing) prediction methods. We present novel and consistent linear and non-linear causal effects estimators in instrumental variable settings that employ data-dependent mean squared prediction error regularization. Our proposed estimators show, in certain settings, mean squared error improvements compared to both canonical and state-of-the-art estimators. We show that recent research on distributionally robust prediction methods has connections to well-studied estimators from econometrics. This connection leads us to prove that general K-class estimators possess distributional robustness properties. We, furthermore, propose a general framework for distributional robustness with respect to intervention-induced distributions. In this framework, we derive sufficient conditions for the identifiability of distributionally robust prediction methods and present impossibility results that show the necessity of several of these conditions. We present a new structure learning method applicable in additive noise models with directed trees as causal graphs. We prove consistency in a vanishing identifiability setup and provide a method for testing substructure hypotheses with asymptotic family-wise error control that remains valid post-selection. Finally, we present heuristic ideas for learning summary graphs of nonlinear time-series models.

We introduce a multi-task setup of identifying and classifying entities, relations, and coreference clusters in scientific articles. We create SciERC, a dataset that includes annotations for all three tasks and develop a unified framework called Scientific Information Extractor (SciIE) for with shared span representations. The multi-task setup reduces cascading errors between tasks and leverages cross-sentence relations through coreference links. Experiments show that our multi-task model outperforms previous models in scientific information extraction without using any domain-specific features. We further show that the framework supports construction of a scientific knowledge graph, which we use to analyze information in scientific literature.