Model editing enables targeted updates to the knowledge of large language models (LLMs) with minimal retraining. Among existing approaches, locate-then-edit methods constitute a prominent paradigm: they first identify critical layers, then compute residuals at the final critical layer based on the target edit, and finally apply least-squares-based multi-layer updates via residual distribution. While empirically effective, we identify a counterintuitive failure mode: residual distribution, a core mechanism in these methods, introduces weight shift errors that undermine editing precision. Through theoretical and empirical analysis, we show that such errors increase with the distribution distance, batch size, and edit sequence length, ultimately leading to inaccurate or suboptimal edits. To address this, we propose the Boundary Layer UpdatE (BLUE) strategy to enhance locate-then-edit methods. Sequential batch editing experiments on three LLMs and two datasets demonstrate that BLUE not only delivers an average performance improvement of 35.59%, significantly advancing the state of the art in model editing, but also enhances the preservation of LLMs' general capabilities. Our code is available at https://github.com/xpq-tech/BLUE.

Motivated by the application of real-time pricing in e-commerce platforms, we consider the problem of revenue-maximization in a setting where the seller can leverage contextual information describing the customer's history and the product's type to predict her valuation of the product. However, her true valuation is unobservable to the seller, only binary outcome in the form of success-failure of a transaction is observed. Unlike in usual contextual bandit settings, the optimal price/arm given a covariate in our setting is sensitive to the detailed characteristics of the residual uncertainty distribution. We develop a semi-parametric model in which the residual distribution is non-parametric and provide the first algorithm which learns both regression parameters and residual distribution with $\tilde O(\sqrt{n})$ regret. We empirically test a scalable implementation of our algorithm and observe good performance.

Efficiently and meaningfully estimating prediction uncertainty is important for exploration in active learning campaigns in materials discovery, where samples with high uncertainty are interpreted as containing information missing from the model. In this work, the effect of different uncertainty estimation and calibration methods are evaluated for active learning when using ensembles of ALIGNN, eXtreme Gradient Boost, Random Forest, and Neural Network model architectures. We compare uncertainty estimates from ALIGNN deep ensembles to loss landscape uncertainty estimates obtained for solubility, bandgap, and formation energy prediction tasks. We then evaluate how the quality of the uncertainty estimate impacts an active learning campaign that seeks model generalization to out-of-distribution data. Uncertainty calibration methods were found to variably generalize from in-domain data to out-of-domain data. Furthermore, calibrated uncertainties were generally unsuccessful in reducing the amount of data required by a model to improve during an active learning campaign on out-of-distribution data when compared to random sampling and uncalibrated uncertainties. The impact of poor-quality uncertainty persists for random forest and eXtreme Gradient Boosting models trained on the same data for the same tasks, indicating that this is at least partially intrinsic to the data and not due to model capacity alone. Analysis of the target, in-distribution uncertainty, out-of-distribution uncertainty, and training residual distributions suggest that future work focus on understanding empirical uncertainties in the feature input space for cases where ensemble prediction variances do not accurately capture the missing information required for the model to generalize.

Accurate prediction of urban spatiotemporal dynamics is essential for enhancing urban management and decision-making. Existing spatiotemporal prediction models are predominantly deterministic, focusing on primary spatiotemporal patterns. However, those dynamics are highly complex, exhibiting multi-modal distributions that are challenging for deterministic models to capture. In this paper, we highlight the critical role of probabilistic prediction in capturing the uncertainties and complexities inherent in spatiotemporal data. While mainstream probabilistic models can capture uncertainty, they struggle with accurately learning primary patterns and often suffer from computational inefficiency. To address these challenges, we propose CoST, which collaborates deterministic and probabilistic models to improve both predictive accuracy and the ability to handle uncertainty. To achieve this, we design a mean-residual decomposition framework, where the mean value is modeled by a deterministic model, and the residual variations are learned by a probabilistic model, specifically diffusion models. Moreover, we introduce a scale-aware diffusion process, which better accounts for spatially heterogeneous dynamics across different regions. Extensive experiments on eight real-world datasets demonstrate that CoST significantly outperforms existing methods in both deterministic and probabilistic metrics, achieving a 20% improvement with low computational cost. CoST bridges the gap between deterministic precision and probabilistic uncertainty, making a significant advancement in the field of urban spatiotemporal prediction.

Model editing is a powerful technique for updating the knowledge of Large Language Models (LLMs). Locate-then-edit methods are a popular class of approaches that first identify the critical layers storing knowledge, then compute the residual of the last critical layer based on the edited knowledge, and finally perform multi-layer updates using a least-squares solution by evenly distributing the residual from the first critical layer to the last. Although these methods achieve promising results, they have been shown to degrade the original knowledge of LLMs. We argue that residual distribution leads to this issue. To explore this, we conduct a comprehensive analysis of residual distribution in locate-then-edit methods from both empirical and theoretical perspectives, revealing that residual distribution introduces editing errors, leading to inaccurate edits. To address this issue, we propose the Boundary Layer UpdatE (BLUE) strategy to enhance locate-then-edit methods. Sequential batch editing experiments on three LLMs and two datasets demonstrate that BLUE not only delivers an average performance improvement of 35.59\%, significantly advancing the state of the art in model editing, but also enhances the preservation of LLMs' general capabilities. Our code is available at https://github.com/xpq-tech/BLUE.

Motivated by the application of real-time pricing in e-commerce platforms, we consider the problem of revenue-maximization in a setting where the seller can leverage contextual information describing the customer's history and the product's type to predict her valuation of the product. However, her true valuation is unobservable to the seller, only binary outcome in the form of success-failure of a transaction is observed. Unlike in usual contextual bandit settings, the optimal price/arm given a covariate in our setting is sensitive to the detailed characteristics of the residual uncertainty distribution. We develop a semi-parametric model in which the residual distribution is non-parametric and provide the first algorithm which learns both regression parameters and residual distribution with \tilde O(\sqrt{n}) regret. We empirically test a scalable implementation of our algorithm and observe good performance.

PET imaging is a powerful modality offering quantitative assessments of molecular and physiological processes. The necessity for PET denoising arises from the intrinsic high noise levels in PET imaging, which can significantly hinder the accurate interpretation and quantitative analysis of the scans. With advances in deep learning techniques, diffusion model-based PET denoising techniques have shown remarkable performance improvement. However, these models often face limitations when applied to volumetric data. Additionally, many existing diffusion models do not adequately consider the unique characteristics of PET imaging, such as its 3D volumetric nature, leading to the potential loss of anatomic consistency. Our Conditional Score-based Residual Diffusion (CSRD) model addresses these issues by incorporating a refined score function and 3D patch-wise training strategy, optimizing the model for efficient volumetric PET denoising. The CSRD model significantly lowers computational demands and expedites the denoising process. By effectively integrating volumetric data from PET and MRI scans, the CSRD model maintains spatial coherence and anatomical detail. Lastly, we demonstrate that the CSRD model achieves superior denoising performance in both qualitative and quantitative evaluations while maintaining image details and outperforms existing state-of-the-art methods.

Conformal prediction is a popular technique for constructing prediction intervals with distribution-free coverage guarantees. The coverage is marginal, meaning it only holds on average over the entire population but not necessarily for any specific subgroup. This article introduces a new method, posterior conformal prediction (PCP), which generates prediction intervals with both marginal and approximate conditional validity for clusters (or subgroups) naturally discovered in the data. PCP achieves these guarantees by modelling the conditional conformity score distribution as a mixture of cluster distributions. Compared to other methods with approximate conditional validity, this approach produces tighter intervals, particularly when the test data is drawn from clusters that are well represented in the validation data. PCP can also be applied to guarantee conditional coverage on user-specified subgroups, in which case it achieves robust coverage on smaller subgroups within the specified subgroups. In classification, the theory underlying PCP allows for adjusting the coverage level based on the classifier's confidence, achieving significantly smaller sets than standard conformal prediction sets. We evaluate the performance of PCP on diverse datasets from socio-economic, scientific and healthcare applications.

The ability of an agent to do well in new environments is a critical aspect of intelligence. In machine learning, this ability is known as $\textit{strong}$ or $\textit{out-of-distribution}$ generalization. However, merely considering differences in data distributions is inadequate for fully capturing differences between learning environments. In the present paper, we investigate $\textit{out-of-variable}$ generalization, which pertains to an agent's generalization capabilities concerning environments with variables that were never jointly observed before. This skill closely reflects the process of animate learning: we, too, explore Nature by probing, observing, and measuring $\textit{subsets}$ of variables at any given time. Mathematically, $\textit{out-of-variable}$ generalization requires the efficient re-use of past marginal information, i.e., information over subsets of previously observed variables. We study this problem, focusing on prediction tasks across environments that contain overlapping, yet distinct, sets of causes. We show that after fitting a classifier, the residual distribution in one environment reveals the partial derivative of the true generating function with respect to the unobserved causal parent in that environment. We leverage this information and propose a method that exhibits non-trivial out-of-variable generalization performance when facing an overlapping, yet distinct, set of causal predictors.

IceCube, a cubic-kilometer array of optical sensors built to detect atmospheric and astrophysical neutrinos between 1 GeV and 1 PeV, is deployed 1.45 km to 2.45 km below the surface of the ice sheet at the South Pole. The classification and reconstruction of events from the in-ice detectors play a central role in the analysis of data from IceCube. Reconstructing and classifying events is a challenge due to the irregular detector geometry, inhomogeneous scattering and absorption of light in the ice and, below 100 GeV, the relatively low number of signal photons produced per event. To address this challenge, it is possible to represent IceCube events as point cloud graphs and use a Graph Neural Network (GNN) as the classification and reconstruction method. The GNN is capable of distinguishing neutrino events from cosmic-ray backgrounds, classifying different neutrino event types, and reconstructing the deposited energy, direction and interaction vertex. Based on simulation, we provide a comparison in the 1-100 GeV energy range to the current state-of-the-art maximum likelihood techniques used in current IceCube analyses, including the effects of known systematic uncertainties. For neutrino event classification, the GNN increases the signal efficiency by 18% at a fixed false positive rate (FPR), compared to current IceCube methods. Alternatively, the GNN offers a reduction of the FPR by over a factor 8 (to below half a percent) at a fixed signal efficiency. For the reconstruction of energy, direction, and interaction vertex, the resolution improves by an average of 13%-20% compared to current maximum likelihood techniques in the energy range of 1-30 GeV. The GNN, when run on a GPU, is capable of processing IceCube events at a rate nearly double of the median IceCube trigger rate of 2.7 kHz, which opens the possibility of using low energy neutrinos in online searches for transient events.