Scalable Variational Bayesian Fine-Tuning of LLMs via Orthogonalized Low-Rank Adapters

When deploying large language models (LLMs) to safety-critical applications, uncertainty quantification (UQ) is of utmost importance to self-assess the reliability of the LLM-based decisions. However, such decisions typically suffer from overconfidence, particularly after parameter-efficient fine-tuning (PEFT) for downstream domain-specific tasks with limited data. Existing methods to alleviate this issue either rely on Laplace approximation based post-hoc framework, which may yield suboptimal calibration depending on the training trajectory, or variational Bayesian training that requires multiple complete forward passes through the entire LLM backbone at inference time for Monte Carlo estimation, posing scalability challenges for deployment. To address these limitations, we build on the Bayesian last layer (BLL) model, where the LLM-based deterministic feature extractor is followed by random last layer parameters for uncertainty reasoning. Since existing low-rank adapters (LoRA) for PEFT have limited expressiveness due to rank collapse, we address this with Polar-decomposed Low-rank Adapter Representation (PoLAR), an orthogonalized parameterization paired with Riemannian optimization to enable more stable and expressive adaptation. Building on this PoLAR-BLL model, we leverage the variational (V) inference framework to put forth a scalable Bayesian fine-tuning approach which jointly seeks the PoLAR parameters and approximate posterior of the last layer parameters via alternating optimization. The resulting PoLAR-VBLL is a flexible framework that nicely integrates architecture-enhanced optimization with scalable Bayesian inference to endow LLMs with well-calibrated UQ. Our empirical results verify the effectiveness of PoLAR-VBLL in terms of generalization and uncertainty estimation on both in-distribution and out-of-distribution data for various common-sense reasoning tasks.

Diffusion Policy with Bayesian Expert Selection for Active Multi-Target Tracking

Active multi-target tracking requires a mobile robot to balance exploration for undetected targets with exploitation of uncertain tracked ones. Diffusion policies have emerged as a powerful approach for capturing diverse behavioral strategies by learning action sequences from expert demonstrations. However, existing methods implicitly select among strategies through the denoising process, without uncertainty quantification over which strategy to execute. We formulate expert selection for diffusion policies as an offline contextual bandit problem and propose a Bayesian framework for pessimistic, uncertainty-aware strategy selection. A multi-head Variational Bayesian Last Layer (VBLL) model predicts the expected tracking performance of each expert strategy given the current belief state, providing both a point estimate and predictive uncertainty. Following the pessimism principle for offline decision-making, a Lower Confidence Bound (LCB) criterion then selects the expert whose worst-case predicted performance is best, avoiding overcommitment to experts with unreliable predictions. The selected expert conditions a diffusion policy to generate corresponding action sequences. Experiments on simulated indoor tracking scenarios demonstrate that our approach outperforms both the base diffusion policy and standard gating methods, including Mixture-of-Experts selection and deterministic regression baselines.

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.