When designing correct-by-construction controllers for autonomous collectives, three key challenges are the task specification, the modelling, and its use at practical scale. In this paper, we focus on a simple yet useful abstraction for high-level controller synthesis for robot collectives with optimisation goals (e.g., maximum cleanliness, minimum energy consumption) and recurrence (e.g., re-establish contamination and charge thresholds) and safety (e.g., avoid full discharge, mutually exclusive room occupation) constraints. Due to technical limitations (related to scalability and using constraints in the synthesis), we simplify our graph-based setting from a stochastic two-player game into a single-player game on a partially observable Markov decision process (POMDP). Robustness against environmental uncertainty is encoded via partial observability. Linear-time correctness properties are verified separately after synthesising the POMDP strategy. We contribute at-scale guidance on POMDP modelling and controller synthesis for tasked robot collectives exemplified by the scenario of battery-driven robots responsible for cleaning public buildings with utilisation constraints.

Generating large-scale, domain-specific, multilingual multi-turn dialogue datasets remains a significant hurdle for training effective Multi-Turn Intent Classification models in chatbot systems. In this paper, we introduce Chain-of-Intent, a novel mechanism that combines Hidden Markov Models with Large Language Models (LLMs) to generate contextually aware, intent-driven conversations through self-play. By extracting domain-specific knowledge from e-commerce chat logs, we estimate conversation turns and intent transitions, which guide the generation of coherent dialogues. Leveraging LLMs to enhance emission probabilities, our approach produces natural and contextually consistent questions and answers. We also propose MINT-CL, a framework for multi-turn intent classification using multi-task contrastive learning, improving classification accuracy without the need for extensive annotated data. Evaluations show that our methods outperform baselines in dialogue quality and intent classification accuracy, especially in multilingual settings, while significantly reducing data generation efforts. Furthermore, we release MINT-E, a multilingual, intent-aware multi-turn e-commerce dialogue corpus to support future research in this area.

We propose a Bayesian neural network-based continual learning algorithm using Variational Inference, aiming to overcome several drawbacks of existing methods. Specifically, in continual learning scenarios, storing network parameters at each step to retain knowledge poses challenges. This is compounded by the crucial need to mitigate catastrophic forgetting, particularly given the limited access to past datasets, which complicates maintaining correspondence between network parameters and datasets across all sessions. Current methods using Variational Inference with KL divergence risk catastrophic forgetting during uncertain node updates and coupled disruptions in certain nodes. To address these challenges, we propose the following strategies. To reduce the storage of the dense layer parameters, we propose a parameter distribution learning method that significantly reduces the storage requirements. In the continual learning framework employing variational inference, our study introduces a regularization term that specifically targets the dynamics and population of the mean and variance of the parameters. This term aims to retain the benefits of KL divergence while addressing related challenges. To ensure proper correspondence between network parameters and the data, our method introduces an importance-weighted Evidence Lower Bound term to capture data and parameter correlations. This enables storage of common and distinctive parameter hyperspace bases. The proposed method partitions the parameter space into common and distinctive subspaces, with conditions for effective backward and forward knowledge transfer, elucidating the network-parameter dataset correspondence. The experimental results demonstrate the effectiveness of our method across diverse datasets and various combinations of sequential datasets, yielding superior performance compared to existing approaches.

Structure-based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its remarkable success in images, but it is challenging to guide discrete data and risks inconsistencies between modalities. To this end, we leverage a continuous and differentiable space derived through Bayesian inference, presenting Molecule Joint Optimization (MolJO), the first gradient-based SBMO framework that facilitates joint guidance signals across different modalities while preserving SE(3)-equivariance. We introduce a novel backward correction strategy that optimizes within a sliding window of the past histories, allowing for a seamless trade-off between explore-and-exploit during optimization. Our proposed MolJO achieves state-of-the-art performance on CrossDocked2020 benchmark (Success Rate 51.3% , Vina Dock -9.05 and SA 0.78), more than 4x improvement in Success Rate compared to the gradient-based counterpart, and 2x "Me-Better" Ratio as much as 3D baselines. Furthermore, we extend MolJO to a wide range of optimization settings, including multi-objective optimization and challenging tasks in drug design such as R-group optimization and scaffold hopping, further underscoring its versatility and potential.

The multivariate Gaussian distribution underpins myriad operations-research, decision-analytic, and machine-learning models (e.g., Bayesian optimization, Gaussian influence diagrams, and variational autoencoders). However, despite recent advances in adversarial machine learning (AML), inference for Gaussian models in the presence of an adversary is notably understudied. Therefore, we consider a self-interested attacker who wishes to disrupt a decisionmaker's conditional inference and subsequent actions by corrupting a set of evidentiary variables. To avoid detection, the attacker also desires the attack to appear plausible wherein plausibility is determined by the density of the corrupted evidence. We consider white- and grey-box settings such that the attacker has complete and incomplete knowledge about the decisionmaker's underlying multivariate Gaussian distribution, respectively. Select instances are shown to reduce to quadratic and stochastic quadratic programs, and structural properties are derived to inform solution methods. We assess the impact and efficacy of these attacks in three examples, including, real estate evaluation, interest rate estimation and signals processing. Each example leverages an alternative underlying model, thereby highlighting the attacks' broad applicability. Through these applications, we also juxtapose the behavior of the white- and grey-box attacks to understand how uncertainty and structure affect attacker behavior.

Recent advancements in Markov chain Monte Carlo (MCMC) sampling and surrogate modelling have significantly enhanced the feasibility of Bayesian analysis across engineering fields. However, the selection and integration of surrogate models and cutting-edge MCMC algorithms, often depend on ad-hoc decisions. A systematic assessment of their combined influence on analytical accuracy and efficiency is notably lacking. The present work offers a comprehensive comparative study, employing a scalable case study in computational mechanics focused on the inference of spatially varying material parameters, that sheds light on the impact of methodological choices for surrogate modelling and sampling. We show that a priori training of the surrogate model introduces large errors in the posterior estimation even in low to moderate dimensions. We introduce a simple active learning strategy based on the path of the MCMC algorithm that is superior to all a priori trained models, and determine its training data requirements. We demonstrate that the choice of the MCMC algorithm has only a small influence on the amount of training data but no significant influence on the accuracy of the resulting surrogate model. Further, we show that the accuracy of the posterior estimation largely depends on the surrogate model, but not even a tailored surrogate guarantees convergence of the MCMC.Finally, we identify the forward model as the bottleneck in the inference process, not the MCMC algorithm. While related works focus on employing advanced MCMC algorithms, we demonstrate that the training data requirements render the surrogate modelling approach infeasible before the benefits of these gradient-based MCMC algorithms on cheap models can be reaped.

Bayesian reasoning in linear mixed-effects models (LMMs) is challenging and often requires advanced sampling techniques like Markov chain Monte Carlo (MCMC). A common approach is to write the model in a probabilistic programming language and then sample via Hamiltonian Monte Carlo (HMC). However, there are many ways a user can transform a model that make inference more or less efficient. In particular, marginalizing some variables can greatly improve inference but is difficult for users to do manually. We develop an algorithm to easily marginalize random effects in LMMs. A naive approach introduces cubic time operations within an inference algorithm like HMC, but we reduce the running time to linear using fast linear algebra techniques. We show that marginalization is always beneficial when applicable and highlight improvements in various models, especially ones from cognitive sciences.

Recent advances in deep learning have brought attention to the possibility of creating advanced, general AI systems that outperform humans across many tasks. However, if these systems pursue unintended goals, there could be catastrophic consequences. A key prerequisite for AI systems pursuing unintended goals is whether they will behave in a coherent and goal-directed manner in the first place, optimizing for some unknown goal; there exists significant research trying to evaluate systems for said behaviors. However, the most rigorous definitions of goal-directedness we currently have are difficult to compute in real-world settings. Drawing upon this previous literature, we explore policy goal-directedness within reinforcement learning (RL) environments. In our findings, we propose a different family of definitions of the goal-directedness of a policy that analyze whether it is well-modeled as near-optimal for many (sparse) reward functions. We operationalize this preliminary definition of goal-directedness and test it in toy Markov decision process (MDP) environments. Furthermore, we explore how goal-directedness could be measured in frontier large-language models (LLMs). Our contribution is a definition of goal-directedness that is simpler and more easily computable in order to approach the question of whether AI systems could pursue dangerous goals. We recommend further exploration of measuring coherence and goal-directedness, based on our findings.

Learning dynamical models from data is not only fundamental but also holds great promise for advancing principle discovery, time-series prediction, and controller design. Among various approaches, Gaussian Process State-Space Models (GPSSMs) have recently gained significant attention due to their combination of flexibility and interpretability. However, for online learning, the field lacks an efficient method suitable for scenarios where prior information regarding data distribution and model function is limited. To address this issue, this paper proposes a recursive GPSSM method with adaptive capabilities for both operating domains and Gaussian process (GP) hyperparameters. Specifically, we first utilize first-order linearization to derive a Bayesian update equation for the joint distribution between the system state and the GP model, enabling closed-form and domain-independent learning. Second, an online selection algorithm for inducing points is developed based on informative criteria to achieve lightweight learning. Third, to support online hyperparameter optimization, we recover historical measurement information from the current filtering distribution. Comprehensive evaluations on both synthetic and real-world datasets demonstrate the superior accuracy, computational efficiency, and adaptability of our method compared to state-of-the-art online GPSSM techniques.

Partially Observable Markov Decision Processes (POMDPs) are a fundamental framework for decision-making under uncertainty and partial observability. Since in general optimal policies may require infinite memory, they are hard to implement and often render most problems undecidable. Consequently, finite-memory policies are mostly considered instead. However, the algorithms for computing them are typically very complex, and so are the resulting policies. Facing the need for their explainability, we provide a representation of such policies, both (i) in an interpretable formalism and (ii) typically of smaller size, together yielding higher explainability. To that end, we combine models of Mealy machines and decision trees; the latter describing simple, stationary parts of the policies and the former describing how to switch among them. We design a translation for policies of the finite-state-controller (FSC) form from standard literature and show how our method smoothly generalizes to other variants of finite-memory policies. Further, we identify specific properties of recently used "attractor-based" policies, which allow us to construct yet simpler and smaller representations. Finally, we illustrate the higher explainability in a few case studies.