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pro vyhledávání: '"Herr, John"'
In this paper we study 2D Fourier expansions for a general class of planar measures $\mu$, generally singular, but assumed compactly supported in $\mathbb{R}^2$. We focus on the following question: When does $L^2(\mu)$ admit a 2D system of Fourier ex
Externí odkaz:
http://arxiv.org/abs/2412.05701
For multi-variable finite measure spaces, we present in this paper a new framework for non-orthogonal $L^2$ Fourier expansions. Our results hold for probability measures $\mu$ with finite support in $\mathbb{R}^d$ that satisfy a certain disintegratio
Externí odkaz:
http://arxiv.org/abs/2402.15950
Autor:
Eastman, Peter, Behara, Pavan Kumar, Dotson, David L., Galvelis, Raimondas, Herr, John E., Horton, Josh T., Mao, Yuezhi, Chodera, John D., Pritchard, Benjamin P., Wang, Yuanqing, De Fabritiis, Gianni, Markland, Thomas E.
Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a new quantum chemistry dataset for training potent
Externí odkaz:
http://arxiv.org/abs/2209.10702
Autor:
Guo, Zhichun, Zhang, Chuxu, Yu, Wenhao, Herr, John, Wiest, Olaf, Jiang, Meng, Chawla, Nitesh V.
The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each property, impai
Externí odkaz:
http://arxiv.org/abs/2102.07916
Autor:
Wang, Yuanqing, Fass, Josh, Kaminow, Benjamin, Herr, John E., Rufa, Dominic, Zhang, Ivy, Pulido, Iván, Henry, Mike, Chodera, John D.
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtua
Externí odkaz:
http://arxiv.org/abs/2010.01196
Autor:
Herr, John D.
An on-line, passive method for monitoring the moderator temperature coefficient (MTC) in a pressurized water reactor is described and compared to an analytical model. The method correlates fluctuations in the neutron flux with fluctuations in the coo
Externí odkaz:
http://hdl.handle.net/10919/37738
http://scholar.lib.vt.edu/theses/available/etd-05112006-154745/
http://scholar.lib.vt.edu/theses/available/etd-05112006-154745/
Autor:
Herr, John E., Wiegand, Troy M.
For a given selection of rows and columns from a Fourier matrix, we give a number of tests for whether the resulting submatrix is Hadamard based on the primitive sets of those rows and columns. In particular, we demonstrate that whether a given selec
Externí odkaz:
http://arxiv.org/abs/1909.13145
Akademický článek
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Publikováno v:
J. Chem. Phys. 151 (2018) 084103
The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the most importa
Externí odkaz:
http://arxiv.org/abs/1811.00123
Spectral measures give rise to a natural harmonic analysis on the unit disc via a boundary representation of a positive matrix arising from a spectrum of the measure. We consider in this paper the reverse: for a positive matrix in the Hardy space of
Externí odkaz:
http://arxiv.org/abs/1803.00134