arXiv:2609. 21085v1 Announce Type: cross Abstract: Gaussian processes (GPs) provide principled probabilistic predictions while encoding prior knowledge, including equivariances.
arXiv:2512. 06143v2 Announce Type: replace Abstract: Despite a large corpus of recent work on scaling up Gaussian processes, a stubborn trade-off between computational speed, prediction and uncertainty quantification accuracy, and customizability persists.
arXiv:2607. 19498v1 Announce Type: cross Abstract: Gaussian process (GP) modeling is widely used in computational science and engineering.
arXiv:2606. 02909v1 Announce Type: cross Abstract: Gradient observations can substantially improve Gaussian process (GP) surrogates, particularly in high-dimensional settings where function evaluations are expensive.
The paper tackles the challenge of predicting multiple high‑dimensional physical fields that must satisfy linear equality constraints, a common scenario in physics‑informed machine learning. It critiques the conventional approach of deducing one field from others, showing its sensitivity to arbitrary choices and its impact on accuracy and uncertainty. To address this, the authors introduce a symmetric framework that first applies a row‑wise PCA to preserve constraints in a latent space, then trains a linearly‑constrained multi‑output Gaussian process using a specially parametrized kernel, and validate the method on population dynamics and CFD problems involving Reynolds stress tensors.
arXiv:2608.24386v1 Announce Type: cross Abstract: Tensor-valued prediction is fundamental to geometric deep learning, yet uncertainty quantification (UQ) for such outputs remains an open challenge. W...
arXiv:2608.29349v1 Announce Type: new Abstract: Gaussian process (GP) regression with a single global GP (GP-glo) incurs cubic computational cost, limiting scalability to large datasets. Product-of-e...
arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.
arXiv:2505. 19809v3 Announce Type: replace-cross Abstract: In many real-world applications of regression, conditional probability estimation, and uncertainty quantification, exploiting symmetries rooted in physics or geometry can dramatically improve generalization and sample efficiency.
arXiv:2606. 11240v1 Announce Type: cross Abstract: Accurate modeling of quantum many-body systems often requires computationally expensive simulations such as Density Matrix Renormalization Group (DMRG) or Quantum Monte Carlo (QMC) calculations.
arXiv:2606. 06344v1 Announce Type: new Abstract: Probabilistic inference over spatially embedded variables requires beliefs that respect $SE(3)$ symmetry, yet existing equivariant networks produce only scalars and vectors -- not the rank-2 precision tensors needed for anisotropic uncertainty, and single-component messages collapse multi-modal energy landscapes to physically meaningless averages.
arXiv:2506. 09398v4 Announce Type: replace Abstract: We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science.
arXiv:2605.06140v3 Announce Type: replace-cross Abstract: Generative modeling of physical systems, such as molecules, requires learning distributions that are invariant under global symmetries, such...