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.

diffIRM: A Diffusion-Augmented Invariant Risk Minimization Framework for Spatiotemporal Prediction over Graphs

Spatiotemporal prediction over graphs (STPG) is challenging, because real-world data suffers from the Out-of-Distribution (OOD) generalization problem, where test data follow different distributions from training ones. To address this issue, Invariant Risk Minimization (IRM) has emerged as a promising approach for learning invariant representations across different environments. However, IRM and its variants are originally designed for Euclidean data like images, and may not generalize well to graph-structure data such as spatiotemporal graphs due to spatial correlations in graphs. To overcome the challenge posed by graph-structure data, the existing graph OOD methods adhere to the principles of invariance existence, or environment diversity. However, there is little research that combines both principles in the STPG problem. A combination of the two is crucial for efficiently distinguishing between invariant features and spurious ones. In this study, we fill in this research gap and propose a diffusion-augmented invariant risk minimization (diffIRM) framework that combines these two principles for the STPG problem. Our diffIRM contains two processes: i) data augmentation and ii) invariant learning. In the data augmentation process, a causal mask generator identifies causal features and a graph-based diffusion model acts as an environment augmentor to generate augmented spatiotemporal graph data. In the invariant learning process, an invariance penalty is designed using the augmented data, and then serves as a regularizer for training the spatiotemporal prediction model. The real-world experiment uses three human mobility datasets, i.e. SafeGraph, PeMS04, and PeMS08. Our proposed diffIRM outperforms baselines.