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

Large scale optimization problems are ubiquitous in machine learning and data analysis and there is a plethora of algorithms for solving such problems. Many of these algorithms employ sub-sampling, as a way to either speed up the…

Despite the successes of machine learning methods in physical sciences, prediction of the Hamiltonian, and thus electronic properties, is still unsatisfactory. Here, based on graph neural network architecture, we present an extendable…

The study of modern machine learning models often necessitates storing vast quantities of gradients or Hessian vector products (HVPs). Traditional sketching methods struggle to scale under these memory constraints. We present a novel…

Neural network models of early sensory processing typically reduce the dimensionality of streaming input data. Such networks learn the principal subspace, in the sense of principal component analysis (PCA), by adjusting synaptic weights…

We apply state-of-the-art tools in modern high-dimensional numerical linear algebra to approximate efficiently the spectrum of the Hessian of modern deepnets, with tens of millions of parameters, trained on real data. Our results…

Learning dynamical systems that respect physical symmetries and constraints remains a fundamental challenge in data-driven modeling. Integrating physical laws with graph neural networks facilitates principled modeling of complex N-body…

General perception systems such as Perceivers can process arbitrary modalities in any combination and are able to handle up to a few hundred thousand inputs. They achieve this generality by using exclusively global attention operations.…

Variable selection is a challenging issue in statistical applications when the number of predictors $p$ far exceeds the number of observations $n$. In this ultra-high dimensional setting, the sure independence screening (SIS) procedure was…

Learning precise surrogate models of complex computer simulations and physical machines often require long-lasting or expensive experiments. Furthermore, the modeled physical dependencies exhibit nonlinear and nonstationary behavior.…

Many high-energy-physics (HEP) simulations for the LHC rely on Monte Carlo using importance sampling by means of the VEGAS algorithm. However, complex high-precision calculations have become a challenge for the standard toolbox, as this…

Recent approximations to backpropagation (BP) have mitigated many of BP's computational inefficiencies and incompatibilities with biology, but important limitations still remain. Moreover, the approximations significantly decrease accuracy…

Multi-dimensional Hawkes process (MHP) is a class of self and mutually exciting point processes that find wide range of applications -- from prediction of earthquakes to modelling of order books in high frequency trading. This paper makes…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

Existing unsupervised hash learning is a kind of attribute-centered calculation. It may not accurately preserve the similarity between data. This leads to low down the performance of hash function learning. In this paper, a hash algorithm…

Artificial neural networks have successfully tackled a large variety of problems by training extremely deep networks via back-propagation. A direct application of back-propagation to spiking neural networks contains biologically implausible…

We present a Bayesian reconstruction algorithm to generate unbiased samples of the underlying dark matter field from halo catalogues. Our new contribution consists of implementing a non-Poisson likelihood including a deterministic…

We consider a scalar function depending on a numerical solution of an initial value problem, and its second-derivative (Hessian) matrix for the initial value. The need to extract the information of the Hessian or to solve a linear system…

We present an extensible software framework, hIPPYlib, for solution of large-scale deterministic and Bayesian inverse problems governed by partial differential equations (PDEs) with infinite-dimensional parameter fields (which are…

Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…

Quantum neural networks (QNNs) offer a powerful paradigm for programming near-term quantum computers and have the potential to speedup applications ranging from data science to chemistry to materials science. However, a possible obstacle to…