相关论文: Modelling the Biomacromolecular Structure with Sel…

The development of materials with specific structural properties is of huge practical interest, for example, for medical applications or for the development of light weight structures in aeronautics. In this article, we combine shape…

One of the most common problem-solving heuristics is by analogy. For a given problem, a solver can be viewed as a strategic walk on its fitness landscape. Thus if a solver works for one problem instance, we expect it will also be effective…

We consider general discrete Markov Random Fields(MRFs) with additional bottleneck potentials which penalize the maximum (instead of the sum) over local potential value taken by the MRF-assignment. Bottleneck potentials or analogous…

Two-phase methods are commonly used to solve bi-objective combinatorial optimization problems. In the first phase, all extreme supported nondominated points are generated through a dichotomic search. This phase also allows the…

Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…

Combinatorial optimization can be described as the problem of finding a feasible subset that maximizes a objective function. The paper discusses combinatorial optimization problems, where for each dimension the set of feasible subsets is…

We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated…

We achieve a (randomized) polynomial-time approximation scheme (PTAS) for the Steiner Forest Problem in doubling metrics. Before our work, a PTAS is given only for the Euclidean plane in [FOCS 2008: Borradaile, Klein and Mathieu]. Our PTAS…

We give a review of modern approaches to constructing formal solutions to integrable hierarchies of mathematical physics, whose coefficients are answers to various enumerative problems. The relationship between these approaches and…

In traditional massive content distribution with multiple sessions, the sessions form separate overlay networks and operate independently, where some sessions may suffer from insufficient resources even though other sessions have excessive…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

We present a spectral approach to design approximation algorithms for network design problems. We observe that the underlying mathematical questions are the spectral rounding problems, which were studied in spectral sparsification and in…

I consider the use of Markov random fields (MRFs) on a fine grid to represent latent spatial processes when modeling point-level and areal data, including situations with spatial misalignment. Point observations are related to the grid cell…

We present a topological framework for finding low-flop algorithms for evaluating element stiffness matrices associated with multilinear forms for finite element methods posed over straight-sided affine domains. This framework relies on…

We propose a procedure to build a decision tree which approximates the performance of complex machine learning models. This single approximation tree can be used to interpret and simplify the predicting pattern of random forests (RFs) and…

In the Steiner Forest problem, we are given a graph and a collection of source-sink pairs, and the goal is to find a subgraph of minimum total length such that all pairs are connected. The problem is APX-Hard and can be 2-approximated by,…

Kernel methods represent one of the most powerful tools in machine learning to tackle problems expressed in terms of function values and derivatives due to their capability to represent and model complex relations. While these methods show…

In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…

We describe a new variational lower-bound on the minimum energy configuration of a planar binary Markov Random Field (MRF). Our method is based on adding auxiliary nodes to every face of a planar embedding of the graph in order to capture…

Molecular dynamics is the primary computational method by which modern structural biology explores macromolecule structure and function. Boltzmann generators have been proposed as an alternative to molecular dynamics, by replacing the…