Bayesian Optimisation with Unknown Hyperparameters: Regret Bounds Logarithmically Closer to Optimal

Bayesian Optimization (BO) is widely used for optimising black-box functions but requires us to specify the length scale hyperparameter, which defines the smoothness of the functions the optimizer will consider. Most current BO algorithms choose this hyperparameter by maximizing the marginal likelihood of the observed data, albeit risking misspecification if the objective function is less smooth in regions we have not yet explored. The only prior solution addressing this problem with theoretical guarantees was A-GP-UCB, proposed by Berkenkamp et al. (2019). This algorithm progressively decreases the length scale, expanding the class of functions considered by the optimizer. However, A-GP-UCB lacks a stopping mechanism, leading to over-exploration and slow convergence. To overcome this, we introduce Length scale Balancing (LB) - a novel approach, aggregating multiple base surrogate models with varying length scales. LB intermittently adds smaller length scale candidate values while retaining longer scales, balancing exploration and exploitation. We formally derive a cumulative regret bound of LB and compare it with the regret of an oracle BO algorithm using the optimal length scale. Denoting the factor by which the regret bound of A-GP-UCB was away from oracle as $g(T)$, we show that LB is only $\log g(T)$ away from oracle regret. We also empirically evaluate our algorithm on synthetic and real-world benchmarks and show it outperforms A-GP-UCB, maximum likelihood estimation and MCMC.

Walking the Values in Bayesian Inverse Reinforcement Learning

The goal of Bayesian inverse reinforcement learning (IRL) is recovering a posterior distribution over reward functions using a set of demonstrations from an expert optimizing for a reward unknown to the learner. The resulting posterior over rewards can then be used to synthesize an apprentice policy that performs well on the same or a similar task. A key challenge in Bayesian IRL is bridging the computational gap between the hypothesis space of possible rewards and the likelihood, often defined in terms of Q values: vanilla Bayesian IRL needs to solve the costly forward planning problem - going from rewards to the Q values - at every step of the algorithm, which may need to be done thousands of times. We propose to solve this by a simple change: instead of focusing on primarily sampling in the space of rewards, we can focus on primarily working in the space of Q-values, since the computation required to go from Q-values to reward is radically cheaper. Furthermore, this reversion of the computation makes it easy to compute the gradient allowing efficient sampling using Hamiltonian Monte Carlo. We propose ValueWalk - a new Markov chain Monte Carlo method based on this insight - and illustrate its advantages on several tasks.

A Quadrature Approach for General-Purpose Batch Bayesian Optimization via Probabilistic Lifting

Parallelisation in Bayesian optimisation is a common strategy but faces several challenges: the need for flexibility in acquisition functions and kernel choices, flexibility dealing with discrete and continuous variables simultaneously, model misspecification, and lastly fast massive parallelisation. To address these challenges, we introduce a versatile and modular framework for batch Bayesian optimisation via probabilistic lifting with kernel quadrature, called SOBER, which we present as a Python library based on GPyTorch/BoTorch. Our framework offers the following unique benefits: (1) Versatility in downstream tasks under a unified approach. (2) A gradient-free sampler, which does not require the gradient of acquisition functions, offering domain-agnostic sampling (e.g., discrete and mixed variables, non-Euclidean space). (3) Flexibility in domain prior distribution. (4) Adaptive batch size (autonomous determination of the optimal batch size). (5) Robustness against a misspecified reproducing kernel Hilbert space. (6) Natural stopping criterion.

Beyond Lengthscales: No-regret Bayesian Optimisation With Unknown Hyperparameters Of Any Type

Bayesian optimisation requires fitting a Gaussian process model, which in turn requires specifying hyperparameters - most of the theoretical literature assumes those hyperparameters are known. The commonly used maximum likelihood estimator for hyperparameters of the Gaussian process is consistent only if the data fills the space uniformly, which does not have to be the case in Bayesian optimisation. Since no guarantees exist regarding the correctness of hyperparameter estimation, and those hyperparameters can significantly affect the Gaussian process fit, theoretical analysis of Bayesian optimisation with unknown hyperparameters is very challenging. Previously proposed algorithms with the no-regret property were only able to handle the special case of unknown lengthscales, reproducing kernel Hilbert space norm and applied only to the frequentist case. We propose a novel algorithm, HE-GP-UCB, which is the first algorithm enjoying the no-regret property in the case of unknown hyperparameters of arbitrary form, and which supports both Bayesian and frequentist settings. Our proof idea is novel and can easily be extended to other variants of Bayesian optimisation. We show this by extending our algorithm to the adversarially robust optimisation setting under unknown hyperparameters. Finally, we empirically evaluate our algorithm on a set of toy problems and show that it can outperform the maximum likelihood estimator.

Position Paper: Bayesian Deep Learning in the Age of Large-Scale AI

In the current landscape of deep learning research, there is a predominant emphasis on achieving high predictive accuracy in supervised tasks involving large image and language datasets. However, a broader perspective reveals a multitude of overlooked metrics, tasks, and data types, such as uncertainty, active and continual learning, and scientific data, that demand attention. Bayesian deep learning (BDL) constitutes a promising avenue, offering advantages across these diverse settings. This paper posits that BDL can elevate the capabilities of deep learning. It revisits the strengths of BDL, acknowledges existing challenges, and highlights some exciting research avenues aimed at addressing these obstacles. Looking ahead, the discussion focuses on possible ways to combine large-scale foundation models with BDL to unlock their full potential.

Looping in the Human: Collaborative and Explainable Bayesian Optimization

Like many optimizers, Bayesian optimization often falls short of gaining user trust due to opacity. While attempts have been made to develop human-centric optimizers, they typically assume user knowledge is well-specified and error-free, employing users mainly as supervisors of the optimization process. We relax these assumptions and propose a more balanced human-AI partnership with our Collaborative and Explainable Bayesian Optimization (CoExBO) framework. Instead of explicitly requiring a user to provide a knowledge model, CoExBO employs preference learning to seamlessly integrate human insights into the optimization, resulting in algorithmic suggestions that resonate with user preference. CoExBO explains its candidate selection every iteration to foster trust, empowering users with a clearer grasp of the optimization. Furthermore, CoExBO offers a no-harm guarantee, allowing users to make mistakes; even with extreme adversarial interventions, the algorithm converges asymptotically to a vanilla Bayesian optimization. We validate CoExBO's efficacy through human-AI teaming experiments in lithium-ion battery design, highlighting substantial improvements over conventional methods.

Domain-Agnostic Batch Bayesian Optimization with Diverse Constraints via Bayesian Quadrature

Real-world optimisation problems often feature complex combinations of (1) diverse constraints, (2) discrete and mixed spaces, and are (3) highly parallelisable. (4) There are also cases where the objective function cannot be queried if unknown constraints are not satisfied, e.g. in drug discovery, safety on animal experiments (unknown constraints) must be established before human clinical trials (querying objective function) may proceed. However, most existing works target each of the above three problems in isolation and do not consider (4) unknown constraints with query rejection. For problems with diverse constraints and/or unconventional input spaces, it is difficult to apply these techniques as they are often mutually incompatible. We propose cSOBER, a domain-agnostic prudent parallel active sampler for Bayesian optimisation, based on SOBER of Adachi et al. (2023). We consider infeasibility under unknown constraints as a type of integration error that we can estimate. We propose a theoretically-driven approach that propagates such error as a tolerance in the quadrature precision that automatically balances exploitation and exploration with the expected rejection rate. Moreover, our method flexibly accommodates diverse constraints and/or discrete and mixed spaces via adaptive tolerance, including conventional zero-risk cases. We show that cSOBER outperforms competitive baselines on diverse real-world blackbox-constrained problems, including safety-constrained drug discovery, and human-relationship-aware team optimisation over graph-structured space.

Bayesian Optimisation of Functions on Graphs

The increasing availability of graph-structured data motivates the task of optimising over functions defined on the node set of graphs. Traditional graph search algorithms can be applied in this case, but they may be sample-inefficient and do not make use of information about the function values; on the other hand, Bayesian optimisation is a class of promising black-box solvers with superior sample efficiency, but it has been scarcely been applied to such novel setups. To fill this gap, we propose a novel Bayesian optimisation framework that optimises over functions defined on generic, large-scale and potentially unknown graphs. Through the learning of suitable kernels on graphs, our framework has the advantage of adapting to the behaviour of the target function. The local modelling approach further guarantees the efficiency of our method. Extensive experiments on both synthetic and real-world graphs demonstrate the effectiveness of the proposed optimisation framework.

On Pathologies in KL-Regularized Reinforcement Learning from Expert Demonstrations

KL-regularized reinforcement learning from expert demonstrations has proved successful in improving the sample efficiency of deep reinforcement learning algorithms, allowing them to be applied to challenging physical real-world tasks. However, we show that KL-regularized reinforcement learning with behavioral reference policies derived from expert demonstrations can suffer from pathological training dynamics that can lead to slow, unstable, and suboptimal online learning. We show empirically that the pathology occurs for commonly chosen behavioral policy classes and demonstrate its impact on sample efficiency and online policy performance. Finally, we show that the pathology can be remedied by non-parametric behavioral reference policies and that this allows KL-regularized reinforcement learning to significantly outperform state-of-the-art approaches on a variety of challenging locomotion and dexterous hand manipulation tasks.

Bayesian Model Selection of Lithium-Ion Battery Models via Bayesian Quadrature

A wide variety of battery models are available, and it is not always obvious which model `best' describes a dataset. This paper presents a Bayesian model selection approach using Bayesian quadrature. The model evidence is adopted as the selection metric, choosing the simplest model that describes the data, in the spirit of Occam's razor. However, estimating this requires integral computations over parameter space, which is usually prohibitively expensive. Bayesian quadrature offers sample-efficient integration via model-based inference that minimises the number of battery model evaluations. The posterior distribution of model parameters can also be inferred as a byproduct without further computation. Here, the simplest lithium-ion battery models, equivalent circuit models, were used to analyse the sensitivity of the selection criterion to given different datasets and model configurations. We show that popular model selection criteria, such as root-mean-square error and Bayesian information criterion, can fail to select a parsimonious model in the case of a multimodal posterior. The model evidence can spot the optimal model in such cases, simultaneously providing the variance of the evidence inference itself as an indication of confidence. We also show that Bayesian quadrature can compute the evidence faster than popular Monte Carlo based solvers.