相关论文: Shoot from the HIP: Hessian Interatomic Potentials…

Sampling from an unnormalized probability distribution is a fundamental problem in machine learning with applications including Bayesian modeling, latent factor inference, and energy-based model training. After decades of research,…

Learning robust and generalisable abstractions from high-dimensional input data is a central challenge in machine learning and its applications to high-energy physics (HEP). Solutions of lower functional complexity are known to produce…

Hessian-free (HF) optimization has been successfully used for training deep autoencoders and recurrent networks. HF uses the conjugate gradient algorithm to construct update directions through curvature-vector products that can be computed…

Many important physical systems can be described as the evolution of a Hamiltonian system, which has the important property of being conservative, that is, energy is conserved throughout the evolution. Physics Informed Neural Networks and…

It is well-known that the Hessian of deep loss landscape matters to optimization, generalization, and even robustness of deep learning. Recent works empirically discovered that the Hessian spectrum in deep learning has a two-component…

This paper proposes a simulation-based deep learning Bayesian procedure for the estimation of macroeconomic models. This approach is able to derive posteriors even when the likelihood function is not tractable. Because the likelihood is not…

The problem of approximating the Pareto front of a multiobjective optimization problem can be reformulated as the problem of finding a set that maximizes the hypervolume indicator. This paper establishes the analytical expression of the…

Bayesian inference without the likelihood evaluation, or likelihood-free inference, has been a key research topic in simulation studies for gaining quantitatively validated simulation models on real-world datasets. As the likelihood…

We achieve query-optimal quantum simulations of non-Hermitian Hamiltonians $H_{\mathrm{eff}} = H_R + iH_I$, where $H_R$ is Hermitian and $H_I \succeq 0$, using a bivariate extension of quantum signal processing (QSP) with non-commuting…

Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…

We develop a new Bayesian framework based on deep neural networks to be able to extrapolate in space-time using historical data and to quantify uncertainties arising from both noisy and gappy data in physical problems. Specifically, the…

Simulations are the best approximation to experimental laboratories in astrophysics and cosmology. However, the complexity, richness, and large size of their outputs severely limit the interpretability of their predictions. We describe a…

We present a fast and scalable framework, leveraging graph neural networks (GNNs) and hierarchical matrix ($\mathcal{H}$-matrix) techniques, for simulating large-scale particulate suspensions, which have broader impacts across science and…

This paper investigates signal prediction through the perfect reconstruction of signals from shift-invariant spaces using nonuniform samples of both the signal and its derivatives. The key advantage of derivative sampling is its ability to…

Molecular quantum magnets adsorbed on surfaces exhibit rich spin and orbital excitations that can be probed by scanning tunneling microscopy with inelastic electron tunneling spectroscopy (STM-IETS). However, the quantitative extraction of…

In adiabatic quantum computing finding the dependence of the gap of the Hamiltonian as a function of the parameter varied during the adiabatic sweep is crucial in order to optimize the speed of the computation. Inspired by this challenge,…

In a previous work we introduced, in the context of gravitational wave science, an initial study on an automated domain-decomposition approach for reduced basis through hp-greedy refinement. The approach constructs local reduced bases of…

To accurately reproduce measurements from the real world, simulators need to have an adequate model of the physical system and require the parameters of the model be identified. We address the latter problem of estimating parameters through…

Many rotational invariants for crystal structure representations have been used to describe the structure-property relationship by machine learning. The machine learning interatomic potential (MLIP) is one of the applications of rotational…

HEP event selection is traditionally considered a binary classification problem, involving the dichotomous categories of signal and background. In distribution fits for particle masses or couplings, however, signal events are not all…