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Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method based on existing graph neural network models. We have used…

机器学习 · 计算机科学 2019-10-31 Fabio Capela , Vincent Nouchi , Ruud Van Deursen , Igor V. Tetko , Guillaume Godin

With the advent of kernel methods, automating the task of specifying a suitable kernel has become increasingly important. In this context, the Multiple Kernel Learning (MKL) problem of finding a combination of pre-specified base kernels…

机器学习 · 计算机科学 2012-07-03 Abhishek Kumar , Alexandru Niculescu-Mizil , Koray Kavukcuoglu , Hal Daume

We present a new method for forecasting systems of multiple interrelated time series. The method learns the forecast models together with discovering leading indicators from within the system that serve as good predictors improving the…

机器学习 · 统计学 2017-10-03 Magda Gregorova , Alexandros Kalousis , Stephane Marchand-Maillet

We propose a parallel adaptive constraint-tightening approach to solve a linear model predictive control problem for discrete-time systems, based on inexact numerical optimization algorithms and operator splitting methods. The underlying…

最优化与控制 · 数学 2015-03-24 Laura Ferranti , Tamas Keviczky

Efficient and accurate low-rank approximations of multiple data sources are essential in the era of big data. The scaling of kernel-based learning algorithms to large datasets is limited by the O(n^2) computation and storage complexity of…

机器学习 · 计算机科学 2020-12-10 Martin Stražar , Tomaž Curk

We propose a flexible gradient-based framework for learning linear programs from optimal decisions. Linear programs are often specified by hand, using prior knowledge of relevant costs and constraints. In some applications, linear programs…

机器学习 · 计算机科学 2020-06-17 Yingcong Tan , Daria Terekhov , Andrew Delong

Background: In the Nearest-Neighbor Thermodynamic Model, a standard approach for RNA secondary structure prediction, the energy of the multiloops is modeled using a linear entropic penalty governed by three branching parameters. Although…

生物大分子 · 定量生物学 2025-10-15 Svetlana Poznanović , Owen Cardwell , Christine Heitsch

One approach to improving the running time of kernel-based machine learning methods is to build a small sketch of the input and use it in lieu of the full kernel matrix in the machine learning task of interest. Here, we describe a version…

机器学习 · 统计学 2015-11-10 Ahmed El Alaoui , Michael W. Mahoney

The method of choice to study one-dimensional strongly interacting many body quantum systems is based on matrix product states and operators. Such method allows to explore the most relevant, and numerically manageable, portion of an…

统计力学 · 物理学 2018-10-10 Chu Guo , Zhanming Jie , Wei Lu , Dario Poletti

We propose three novel mathematical optimization formulations that solve the same two-type heterogeneous multiprocessor scheduling problem for a real-time taskset with hard constraints. Our formulations are based on a global scheduling…

分布式、并行与集群计算 · 计算机科学 2017-10-13 Mason Thammawichai , Eric C. Kerrigan

It is typical for a machine learning system to have numerous hyperparameters that affect its learning rate and prediction quality. Finding a good combination of the hyperparameters is, however, a challenging job. This is mainly because…

机器学习 · 计算机科学 2019-08-08 Dobromir Marinov , Daniel Karapetyan

We present a stationary iteration based upon a block splitting for a class of indefinite least squares problem. Convergence of the proposed method is investigated and optimal value of the involving parameter is used. The induced…

数值分析 · 数学 2025-12-15 Davod Khojasteh Salkuyeh

The typical multi-task learning methods for spatio-temporal data prediction involve low-rank tensor computation. However, such a method have relatively weak performance when the task number is small, and we cannot integrate it into…

机器学习 · 计算机科学 2019-10-14 Qichen Li , Jiaxin Pei , Jianding Zhang , Bo Han

We present a stationary iteration method, namely Alternating Symmetric positive definite and Scaled symmetric positive semidefinite Splitting (ASSS), for solving the system of linear equations obtained by using finite element discretization…

数值分析 · 数学 2021-09-06 Davod Khojasteh Salkuyeh

This dissertation introduces measurement-based performance modeling and prediction techniques for dense linear algebra algorithms. As a core principle, these techniques avoid executions of such algorithms entirely, and instead predict their…

性能 · 计算机科学 2017-06-06 Elmar Peise

In this paper, we study the problem of sparse multiple kernel learning (MKL), where the goal is to efficiently learn a combination of a fixed small number of kernels from a large pool that could lead to a kernel classifier with a small…

机器学习 · 计算机科学 2013-02-05 Rong Jin , Tianbao Yang , Mehrdad Mahdavi

Despite being a key bottleneck in many machine learning tasks, the cost of solving large linear systems has proven challenging to quantify due to problem-dependent quantities such as condition numbers. To tackle this, we consider a…

数据结构与算法 · 计算机科学 2025-06-18 Michał Dereziński , Daniel LeJeune , Deanna Needell , Elizaveta Rebrova

Metrics specifying distances between data points can be learned in a discriminative manner or from generative models. In this paper, we show how to unify generative and discriminative learning of metrics via a kernel learning framework.…

机器学习 · 计算机科学 2011-09-26 Yuan Shi , Yung-Kyun Noh , Fei Sha , Daniel D. Lee

In kernel methods, temporal information on the data is commonly included by using time-delayed embeddings as inputs. Recently, an alternative formulation was proposed by defining a gamma-filter explicitly in a reproducing kernel Hilbert…

机器学习 · 统计学 2017-06-13 Steven Van Vaerenbergh , Simone Scardapane , Ignacio Santamaria

In the recent past, automatic selection or combination of kernels (or features) based on multiple kernel learning (MKL) approaches has been receiving significant attention from various research communities. Though MKL has been extensively…

计算机视觉与模式识别 · 计算机科学 2014-10-20 Raviteja Vemulapalli , Vinay Praneeth Boda , Rama Chellappa