Batch Bayesian optimisation and Bayesian quadrature have been shown to be sample-efficient methods of performing optimisation and quadrature where expensive-to-evaluate objective functions can be queried in parallel. However, current methods do not scale to large batch sizes -- a frequent desideratum in practice (e.g. drug discovery or simulation-based inference). We present a novel algorithm, SOBER, which permits scalable and diversified batch global optimisation and quadrature with arbitrary acquisition functions and kernels over discrete and mixed spaces. The key to our approach is to reformulate batch selection for global optimisation as a quadrature problem, which relaxes acquisition function maximisation (non-convex) to kernel recombination (convex). Bridging global optimisation and quadrature can efficiently solve both tasks by balancing the merits of exploitative Bayesian optimisation and explorative Bayesian quadrature. We show that SOBER outperforms 11 competitive baselines on 12 synthetic and diverse real-world tasks.

From a service perspective, Multi-Source Domain Adaptation (MSDA) is a promising scenario to adapt a deployed model to a client's dataset. It can provide adaptation without a target label and support the case where a source dataset is constructed from multiple domains. However, it is impractical, wherein its training heavily relies on prior domain information of the multi-source dataset -- how many domains exist and the domain label of each data sample. Moreover, MSDA requires both source and target datasets simultaneously (physically), causing storage limitations on the client device or data privacy issues by transferring client data to a server. For a more practical scenario of model adaptation from a service provider's point of view, we relax these constraints and present a novel problem scenario of Three-Free Domain Adaptation, namely TFDA, where 1) target labels, 2) source dataset, and mostly 3) source domain information (domain labels + the number of domains) are unavailable. Under the problem scenario, we propose a practical adaptation framework called FREEDOM. It leverages the power of the generative model, disentangling data into class and style aspects, where the style is defined as the class-independent information from the source data and designed with a nonparametric Bayesian approach. In the adaptation stage, FREEDOM aims to match the source class distribution with the target's under the philosophy that class distribution is consistent even if the style is different; after then, only part of the classification model is deployed as a personalized network. As a result, FREEDOM achieves state-of-the-art or comparable performance even without domain information, with reduced final model size on the target side, independent of the number of source domains.

Localizing mobile robotic nodes in indoor and GPS-denied environments is a complex problem, particularly in dynamic, unstructured scenarios where traditional cameras and LIDAR-based sensing and localization modalities may fail. Alternatively, wireless signal-based localization has been extensively studied in the literature yet primarily focuses on fingerprinting and feature-matching paradigms, requiring dedicated environment-specific offline data collection. We propose an online robot localization algorithm enabled by collaborative wireless sensor nodes to remedy these limitations. Our approach's core novelty lies in obtaining the Collaborative Direction of Arrival (CDOA) of wireless signals by exploiting the geometric features and collaboration between wireless nodes. The CDOA is combined with the Expectation Maximization (EM) and Particle Filter (PF) algorithms to calculate the Gaussian probability of the node's location with high efficiency and accuracy. The algorithm relies on RSSI-only data, making it ubiquitous to resource-constrained devices. We theoretically analyze the approach and extensively validate the proposed method's consistency, accuracy, and computational efficiency in simulations, real-world public datasets, as well as real robot demonstrations. The results validate the method's real-time computational capability and demonstrate considerably-high centimeter-level localization accuracy, outperforming relevant state-of-the-art localization approaches.

Since the success of Residual Network(ResNet), many of architectures of Convolutional Neural Networks(CNNs) have adopted skip connection. While the generalization performance of CNN with skip connection has been explained within the framework of Ensemble Learning, the dependency on the number of parameters have not been revealed. In this paper, we show that Bayesian free energy of Convolutional Neural Network both with and without skip connection in Bayesian learning. The upper bound of free energy of Bayesian CNN with skip connection does not depend on the oveparametrization and, the generalization error of Bayesian CNN has similar property.

Trajectory prediction modules are key enablers for safe and efficient planning of autonomous vehicles (AVs), particularly in highly interactive traffic scenarios. Recently, learning-based trajectory predictors have experienced considerable success in providing state-of-the-art performance due to their ability to learn multimodal behaviors of other agents from data. In this paper, we present an algorithm called multi-predictor fusion (MPF) that augments the performance of learning-based predictors by imbuing them with motion planners that are tasked with satisfying logic-based rules. MPF probabilistically combines learning- and rule-based predictors by mixing trajectories from both standalone predictors in accordance with a belief distribution that reflects the online performance of each predictor. In our results, we show that MPF outperforms the two standalone predictors on various metrics and delivers the most consistent performance.

In this paper, we study offline Reinforcement Learning with Human Feedback (RLHF) where we aim to learn the human's underlying reward and the MDP's optimal policy from a set of trajectories induced by human choices. RLHF is challenging for multiple reasons: large state space but limited human feedback, the bounded rationality of human decisions, and the off-policy distribution shift. In this paper, we focus on the Dynamic Discrete Choice (DDC) model for modeling and understanding human choices. DCC, rooted in econometrics and decision theory, is widely used to model a human decision-making process with forward-looking and bounded rationality. We propose a \underline{D}ynamic-\underline{C}hoice-\underline{P}essimistic-\underline{P}olicy-\underline{O}ptimization (DCPPO) method. \ The method involves a three-stage process: The first step is to estimate the human behavior policy and the state-action value function via maximum likelihood estimation (MLE); the second step recovers the human reward function via minimizing Bellman mean squared error using the learned value functions; the third step is to plug in the learned reward and invoke pessimistic value iteration for finding a near-optimal policy. With only single-policy coverage (i.e., optimal policy) of the dataset, we prove that the suboptimality of DCPPO almost matches the classical pessimistic offline RL algorithm in terms of suboptimality's dependency on distribution shift and dimension. To the best of our knowledge, this paper presents the first theoretical guarantees for off-policy offline RLHF with dynamic discrete choice model.

The state-space models (SSMs) are widely utilized in the analysis of time-series data. SSMs rely on an explicit definition of the state and observation processes. Characterizing these processes is not always easy and becomes a modeling challenge when the dimension of observed data grows or the observed data distribution deviates from the normal distribution. Here, we propose a new formulation of SSM for high-dimensional observation processes. We call this solution the deep direct discriminative decoder (D4). The D4 brings deep neural networks' expressiveness and scalability to the SSM formulation letting us build a novel solution that efficiently estimates the underlying state processes through high-dimensional observation signal. We demonstrate the D4 solutions in simulated and real data such as Lorenz attractors, Langevin dynamics, random walk dynamics, and rat hippocampus spiking neural data and show that the D4 performs better than traditional SSMs and RNNs. The D4 can be applied to a broader class of time-series data where the connection between high-dimensional observation and the underlying latent process is hard to characterize.

The ability to design novel proteins with higher fitness on a given task would be revolutionary for many fields of medicine. However, brute-force search through the combinatorially large space of sequences is infeasible. Prior methods constrain search to a small mutational radius from a reference sequence, but such heuristics drastically limit the design space. Our work seeks to remove the restriction on mutational distance while enabling efficient exploration. We propose Gibbs sampling with Graph-based Smoothing (GGS) which iteratively applies Gibbs with gradients to propose advantageous mutations using graph-based smoothing to remove noisy gradients that lead to false positives. Our method is state-of-the-art in discovering high-fitness proteins with up to 8 mutations from the training set. We study the GFP and AAV design problems, ablations, and baselines to elucidate the results.

Recent advances in deep learning have shown that uncertainty estimation is becoming increasingly important in applications such as medical imaging, natural language processing, and autonomous systems. However, accurately quantifying uncertainty remains a challenging problem, especially in regression tasks where the output space is continuous. Deep learning approaches that allow uncertainty estimation for regression problems often converge slowly and yield poorly calibrated uncertainty estimates that can not be effectively used for quantification. Recently proposed post hoc calibration techniques are seldom applicable to regression problems and often add overhead to an already slow model training phase. This work presents a fast calibrated uncertainty estimation method for regression tasks called Likelihood Annealing, that consistently improves the convergence of deep regression models and yields calibrated uncertainty without any post hoc calibration phase. Unlike previous methods for calibrated uncertainty in regression that focus only on low-dimensional regression problems, our method works well on a broad spectrum of regression problems, including high-dimensional regression. Our empirical analysis shows that our approach is generalizable to various network architectures, including multilayer perceptrons, 1D/2D convolutional networks, and graph neural networks, on five vastly diverse tasks, i.e., chaotic particle trajectory denoising, physical property prediction of molecules using 3D atomistic representation, natural image super-resolution, and medical image translation using MRI.

In covariance matrix estimation, one of the challenges lies in finding a suitable model and an efficient estimation method. Two commonly used modelling approaches in the literature involve imposing linear restrictions on the covariance matrix or its inverse. Another approach considers linear restrictions on the matrix logarithm of the covariance matrix. In this paper, we present a general framework for linear restrictions on different transformations of the covariance matrix, including the mentioned examples. Our proposed estimation method solves a convex problem and yields an M-estimator, allowing for relatively straightforward asymptotic and finite sample analysis. After developing the general theory, we focus on modelling correlation matrices and on sparsity. Our geometric insights allow to extend various recent results in covariance matrix modelling. This includes providing unrestricted parametrizations of the space of correlation matrices, which is alternative to a recent result utilizing the matrix logarithm.