Fine-tuning LLMs with variational Bayesian last layer for high-dimensional Bayesian optimzation

A plethora of applications entail solving black-box optimization problems with high evaluation costs, including drug discovery, material design, as well as hyperparameter tuning. Toward finding the global optimum of such black-box optimization problems with sample efficiency, Bayesian optimization (BO) is a theoretically elegant framework that relies on a probabilistic surrogate model so as to iteratively select the query point with well-balanced exploration-exploitation tradeoffs. The Gaussian process (GP), as the de-facto choice for surrogate modeling, has achieved compelling performances for vanilla BO with low-dimensional continuous variables. However, GPs fall short in coping with high-dimensional counterparts with {\it irregular} variables (e.g., categorical, ordinal, etc.). To alleviate this, neural network-based surrogates have been explored. Inspired by the powerful capabilities of LLMs, we adopt the LLM as the surrogate to model the mapping from the high-dimensional input variables to the objective function. To adapt to the current problem, we leverage the low-rank adaptation (LoRA) to fine-tune the LLM parameters together with the posterior of a linear regression head via the variational Bayesian last layer (VBLL) framework. The resulting LoRA-VBLL is not only computationally light compared to existing alternatives, but also admits recursive updates. To automate the critical selection of the LoRA rank as well as other hyperparameters, a weighted ensemble (ENS) of LoRA-VBLL surrogates has been devised, which further accommodates continual update of the per-model weight and individual LoRA-VBLL parameters via recursive Bayes. Extensive experimental results demonstrate the compelling performance of the proposed (ENS-)LoRA-VBLL approaches on various high-dimensional benchmarks and the real-world molecular optimization tasks.

Bayesian Optimization for Robust Identification of Ornstein-Uhlenbeck Model

This paper deals with the identification of the stochastic Ornstein-Uhlenbeck (OU) process error model, which is characterized by an inverse time constant, and the unknown variances of the process and observation noises. Although the availability of the explicit expression of the log-likelihood function allows one to obtain the maximum likelihood estimator (MLE), this entails evaluating the nontrivial gradient and also often struggles with local optima. To address these limitations, we put forth a sample-efficient global optimization approach based on the Bayesian optimization (BO) framework, which relies on a Gaussian process (GP) surrogate model for the objective function that effectively balances exploration and exploitation to select the query points. Specifically, each evaluation of the objective is implemented efficiently through the Kalman filter (KF) recursion. Comprehensive experiments on various parameter settings and sampling intervals corroborate that BO-based estimator consistently outperforms MLE implemented by the steady-state KF approximation and the expectation-maximization algorithm (whose derivation is a side contribution) in terms of root mean-square error (RMSE) and statistical consistency, confirming the effectiveness and robustness of the BO for identification of the stochastic OU process. Notably, the RMSE values produced by the BO-based estimator are smaller than the classical Cram\'{e}r-Rao lower bound, especially for the inverse time constant, estimating which has been a long-standing challenge. This seemingly counterintuitive result can be explained by the data-driven prior for the learning parameters indirectly injected by BO through the GP prior over the objective function.

Online scalable Gaussian processes with conformal prediction for guaranteed coverage

The Gaussian process (GP) is a Bayesian nonparametric paradigm that is widely adopted for uncertainty quantification (UQ) in a number of safety-critical applications, including robotics, healthcare, as well as surveillance. The consistency of the resulting uncertainty values however, hinges on the premise that the learning function conforms to the properties specified by the GP model, such as smoothness, periodicity and more, which may not be satisfied in practice, especially with data arriving on the fly. To combat against such model mis-specification, we propose to wed the GP with the prevailing conformal prediction (CP), a distribution-free post-processing framework that produces it prediction sets with a provably valid coverage under the sole assumption of data exchangeability. However, this assumption is usually violated in the online setting, where a prediction set is sought before revealing the true label. To ensure long-term coverage guarantee, we will adaptively set the key threshold parameter based on the feedback whether the true label falls inside the prediction set. Numerical results demonstrate the merits of the online GP-CP approach relative to existing alternatives in the long-term coverage performance.