This is an issue, especially when these objects turn out to be driving hazards. On the other hand, these same objects are clearly visible in onboard RGB sensors.

Physics-informed polynomial chaos expansions (PC$^2$) provide an efficient physically constrained surrogate modeling framework by embedding governing equations and other physical constraints into the standard data-driven polynomial chaos expansions (PCE) and solving via the Karush-Kuhn-Tucker (KKT) conditions. This approach improves the physical interpretability of surrogate models while achieving high computational efficiency and accuracy. However, the performance and efficiency of PC$^2$ can still be degraded with high-dimensional parameter spaces, limited data availability, or unrepresentative training data. To address this problem, this study explores two complementary enhancements to the PC$^2$ framework. First, a numerically efficient constrained optimization solver, straightforward updating of Lagrange multipliers (SULM), is adopted as an alternative to the conventional KKT solver. The SULM method significantly reduces computational cost when solving physically constrained problems with high-dimensionality and derivative boundary conditions that require a large number of virtual points. Second, a D-optimal sampling strategy is utilized to select informative virtual points to improve the stability and achieve the balance of accuracy and efficiency of the PC$^2$. The proposed methods are integrated into the PC$^2$ framework and evaluated through numerical examples of representative physical systems governed by ordinary or partial differential equations. The results demonstrate that the enhanced PC$^2$ has better comprehensive capability than standard PC$^2$, and is well-suited for high-dimensional uncertainty quantification tasks.

Neural Information Processing Systems http://nips.cc/

This is an issue, especially when these objects turn out to be driving hazards. On the other hand, these same objects are clearly visible in onboard RGB sensors. In this work, we present an approach to seamlessly fuse RGB sensors into Lidar-based 3D recognition.

Gaussian processes (GPs) are widely used as surrogate models for complicated functions in scientific and engineering applications. In many cases, prior knowledge about the function to be approximated, such as monotonicity, is available and can be leveraged to improve model fidelity. Incorporating such constraints into GP models enhances predictive accuracy and reduces uncertainty, but remains a computationally challenging task for high-dimensional problems. In this work, we present a novel virtual point-based framework for building constrained GP models under monotonicity constraints, based on regularized linear randomize-then-optimize (RLRTO), which enables efficient sampling from a constrained posterior distribution by means of solving randomized optimization problems. We also enhance two existing virtual point-based approaches by replacing Gibbs sampling with the No U-Turn Sampler (NUTS) for improved efficiency. A Python implementation of these methods is provided and can be easily applied to a wide range of problems. This implementation is then used to validate the approaches on approximating a range of synthetic functions, demonstrating comparable predictive performance between all considered methods and significant improvements in computational efficiency with the two NUTS methods and especially with the RLRTO method. The framework is further applied to construct surrogate models for systems of differential equations.

While diffusion models generate high-quality images via probability flow, the theoretical understanding of this process remains incomplete. A key question is when probability flow converges to training samples or more general points on the data manifold. We analyze this by studying the probability flow of shallow ReLU neural network denoisers trained with minimal $\ell^2$ norm. For intuition, we introduce a simpler score flow and show that for orthogonal datasets, both flows follow similar trajectories, converging to a training point or a sum of training points. However, early stopping by the diffusion time scheduler allows probability flow to reach more general manifold points. This reflects the tendency of diffusion models to both memorize training samples and generate novel points that combine aspects of multiple samples, motivating our study of such behavior in simplified settings. We extend these results to obtuse simplex data and, through simulations in the orthogonal case, confirm that probability flow converges to a training point, a sum of training points, or a manifold point. Moreover, memorization decreases when the number of training samples grows, as fewer samples accumulate near training points.

Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and material design. While early MPR methods relied on 1D sequences and 2D graphs, recent advancements have incorporated 3D conformational information to capture rich atomic interactions. However, these prior models treat molecules merely as discrete atom sets, overlooking the space surrounding them. We argue from a physical perspective that only modeling these discrete points is insufficient. We first present a simple yet insightful observation: naively adding randomly sampled virtual points beyond atoms can surprisingly enhance MPR performance. In light of this, we propose a principled framework that incorporates the entire 3D space spanned by molecules. We implement the framework via a novel Transformer-based architecture, dubbed SpaceFormer, with three key components: (1) grid-based space discretization; (2) grid sampling/merging; and (3) efficient 3D positional encoding. Extensive experiments show that SpaceFormer significantly outperforms previous 3D MPR models across various downstream tasks with limited data, validating the benefit of leveraging the additional 3D space beyond atoms in MPR models.

Summary: This paper proposed a novel approach for efficient metric learning. The objective of classic metric learning is to solve the positive semi-definite matrix M such that the distance between examples from the same class get closer while the distance between examples from different classes get further in the distance define by M. Unlike these methods, this paper proposed a idea of virtual point-based regression formulation. The points from the same class are pulled toward the virtual points, thus their distance to each other become closer and their distance to points in other classes become further. The paper describes a closed form solution to compute the regression matrix and two different ways to discover the virtual points. The method is evaluated in 13 different metric learning datasets and compared with several standard baselines.

We are interested in supervised metric learning of Mahalanobis like distances. Existing approaches mainly focus on learning a new distance using similarity and dissimilarity constraints between examples. In this paper, instead of bringing closer examples of the same class and pushing far away examples of different classes we propose to move the examples with respect to virtual points. Hence, each example is brought closer to a a priori defined virtual point reducing the number of constraints to satisfy. We show that our approach admits a closed form solution which can be kernelized.

We are interested in supervised metric learning of Mahalanobis like distances. Existing approaches mainly focus on learning a new distance using similarity and dissimilarity constraints between examples. In this paper, instead of bringing closer examples of the same class and pushing far away examples of different classes we propose to move the examples with respect to virtual points. Hence, each example is brought closer to a a priori defined virtual point reducing the number of constraints to satisfy. We show that our approach admits a closed form solution which can be kernelized. We provide a theoretical analysis showing the consistency of the approach and establishing some links with other classical metric learning methods. Furthermore we propose an efficient solution to the difficult problem of selecting virtual points based in part on recent works in optimal transport. Lastly, we evaluate our approach on several state of the art datasets.