相关论文: Libcint: An efficient general integral library for…

Obtaining sharp Lipschitz constants for feed-forward neural networks is essential to assess their robustness in the face of perturbations of their inputs. We derive such constants in the context of a general layered network model involving…

Recent advances in large-margin classification of data residing in general metric spaces (rather than Hilbert spaces) enable classification under various natural metrics, such as string edit and earthmover distance. A general framework…

In this paper, we unify popular non-rigid registration methods for point sets and surfaces under our general framework, GiNGR. GiNGR builds upon Gaussian Process Morphable Models (GPMM) and hence separates modeling the deformation prior…

With the announcement that the Aurora Supercomputer will be composed of general purpose Intel CPUs complemented by discrete high performance Intel GPUs, and the deployment of the oneAPI ecosystem, Intel has committed to enter the arena of…

The high-performance scalable parallel algorithm for rigorous calculation of partition function of lattice systems with finite number Ising spins was developed. The parallel calculations run by C++ code with using of Message Passing…

Gaussian Process Regression (GPR) is widely used for inferring functions from noisy data. GPR crucially relies on the choice of a kernel, which might be specified in terms of a collection of hyperparameters that must be chosen or learned.…

We consider in this paper a class of composite optimization problems whose objective function is given by the summation of a general smooth and nonsmooth component, together with a relatively simple nonsmooth term. We present a new class of…

A fast algorithm for the large-scale joint inversion of gravity and magnetic data is developed. It uses a nonlinear Gramian constraint to impose correlation between density and susceptibility of reconstructed models. The global objective…

We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…

The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…

The paper presents AMGCL -- an opensource C++ library implementing the algebraic multigrid method (AMG) for solution of large sparse linear systems of equations, usually arising from discretization of partial differential equations on an…

This report provides the mathematical details of the gsplat library, a modular toolbox for efficient differentiable Gaussian splatting, as proposed by Kerbl et al. It provides a self-contained reference for the computations involved in the…

We consider a generalization of the gradient coding framework where a dataset is divided across $n$ workers and each worker transmits to a master node one or more linear combinations of the gradients over its assigned data subsets. Unlike…

Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…

We present a general technique to implement products of many qubit operators communicating via a joint harmonic oscillator degree of freedom in a quantum computer. By conditional displacements and rotations we can implement Hamiltonians…

The dual tasks of quantum Hamiltonian learning and quantum Gibbs sampling are relevant to many important problems in physics and chemistry. In the low temperature regime, algorithms for these tasks often suffer from intractabilities, for…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

We present tools and methods to generalize parity compilation to digital quantum computing devices with arbitrary connectivity graphs and construct circuit implementations for the constraint Hamiltonian of higher-order constrained binary…

To reduce the source of potential exploits, binary debloating or specialization tools are used to remove unnecessary code from binaries. This paper presents a new binary debloating and specialization tool, LeanBin, that harnesses lifting…

We describe here a library aimed at automating the solution of partial differential equations using the finite element method. By employing novel techniques for automated code generation, the library combines a high level of expressiveness…