Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Junteng Jia"'
Autor:
Xiaopeng Yu, Junteng Jia, Shu Xu, Ka Un Lao, Maria J. Sanford, Ramesh K. Ramakrishnan, Sergei I. Nazarenko, Thomas R. Hoye, Geoffrey W. Coates, Robert A. DiStasio
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)
Biorenewable feedstocks allow the design of polymers with targeted properties and functionalities. Here the authors report a series of high glass transition temperature sugar-based polyesters and investigate how substituents affect their thermal prop
Externí odkaz:
https://doaj.org/article/edbea5c85fb440da8217de5a524911bc
Publikováno v:
Journal of Chemical Theory and Computation. 16:3757-3785
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable d...
Autor:
Junteng Jia, Aviva Levina, Christopher Glover, Bernt Johannessen, Jun Liang, Peter Kappen, Peter A. Lay
Publikováno v:
Inorganic Chemistry. 58:4880-4893
Rhodium(III) anticancer drugs can exert preferential antimetastatic or cytotoxic activities, which are dependent on subtle structural changes. In order to delineate factors affecting the biotransformations and speciation, mer,cis-[RhCl3( S-dmso)2( O-
Autor:
Junteng Jia, Austin R. Benson
Semi-supervised learning on graphs is a widely applicable problem in network science and machine learning. Two standard algorithms -- label propagation and graph neural networks -- both operate by repeatedly passing information along edges, the forme
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1369cd92a045f6d3f22559fc75104937
Autor:
Austin R. Benson, Junteng Jia
Publikováno v:
KDD
A graph neural network transforms features in each vertex's neighborhood into a vector representation of the vertex. Afterward, each vertex's representation is used independently for predicting its label. This standard pipeline implicitly assumes tha
Publikováno v:
Journal of chemical theory and computation. 16(6)
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in
Autor:
Geoffrey W. Coates, Sergei Nazarenko, Xiaopeng Yu, Shu Xu, Ka Un Lao, Ramesh K. Ramakrishnan, Thomas R. Hoye, Junteng Jia, Maria J. Sanford, Robert A. DiStasio
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)
Nature Communications
Nature communications, vol 9, iss 1
Nature Communications
Nature communications, vol 9, iss 1
Converting biomass-based feedstocks into polymers not only reduces our reliance on fossil fuels, but also furnishes multiple opportunities to design biorenewable polymers with targeted properties and functionalities. Here we report a series of high g
Autor:
Detlef-M. Smilgies, Katherine P. Barteau, Dillon T. Gentekos, Junteng Jia, Erika S. Tirado, Brett P. Fors, Robert A. DiStasio
Publikováno v:
Journal of the American Chemical Society. 140:4639-4648
We report a method for tuning the domain spacing (Dsp) of self-assembled block copolymer thin films of poly(styrene-block-methyl methacrylate) (PS-b-PMMA) over a large range of lamellar periods. By modifying the molecular weight distribution (MWD) sh
Publikováno v:
Journal of Chemical Theory and Computation. 13:55-76
The properties of liquid water are intimately related to the H-bond network among the individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT-optimized water clusters (6-mers and 50-mers), 16 out of a possible 36 di
Publikováno v:
25th ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD ’19)
Proceedings of the 25th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining
Proceedings of the 25th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining
We present a graph-based semi-supervised learning (SSL) method for learning edge flows defined on a graph. Specifically, given flow measurements on a subset of edges, we want to predict the flows on the remaining edges. To this end, we develop a comp