Publications

F. Curtis, T. Rose, and N. Marom, "Evolutionary Niching in the GAtor Genetic Algorithm for Molecular Crystal Structure Prediction," Faraday Discussions, April 2018,  vol. 211, 2018 , pp. 61-77, . doi: 10.1039/C8FD00067K
Michael Scherbela, Lukas Hörmann, Andreas Jeindl, Veronika Obersteiner, and Oliver T. Hofmann, "Charting the energy landscape of metal/organic interfaces via machine learning," Physical Review Materials, April 2018,  vol. 2, no. 4, 2018 . doi: 10.1103/PhysRevMaterials.2.043803 view
Shang Gao, Michael T Young, John X Qiu, Hong-Jun Yoon, James B Christian, Paul A Fearn, Georgia D Tourassi, Arvind Ramanthan, "Hierarchical attention networks for information extraction from cancer pathology reports," JAMIA - A scholarly Journal of Informatics in Health and Biomedicine, March 2018,  vol. 25, no. 3, Oxford University Press, 2018 . doi: 10.1093/jamia/ocx131 view
Steven P.Hamilton, Stuart R.Slattery, Thomas M.Evans, "Multigroup Monte Carlo on GPUs: Comparison of history- and event-based algorithms," Annals of Nuclear Energy, March 2018,  vol. 113, Elsevier, 2018 , pp. 506-518, . doi: 10.1016/j.anucene.2017.11.032 view
Billy K. Poon, Aaron S. Brewster, Nicholas K. Sauter, "Deploying cctbx.xfel in Cloud Computing and High Performance Computing Environments," Computational Crystallography Newsletter , March 2018,  no. 8, Computational Crystallography , 2018 , pp. 10-19, view
Kinnison, J., Kremer-Herman, N.,Thain, D., Scheirer W. , "Massively Scalable Hardware-Aware Distributed Hyperparameter Optimization," 2018 IEEE Winter Conference on Applications of Computer Vision (WACV), March 2018,  IEEE, 2018 . doi: 10.1109/WACV.2018.00086 view
S. Hong, C. Sheng, A. Krishnamoorthy, P. Rajak, S. Tiwari, K. Nomura, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta, "Chemical vapor deposition synthesis of MoS2 layers from the direct sulfidation of MoO3 surfaces using reactive molecular dynamics simulations,"  March 2018,  vol. 122 (13), pp 7494–7503, no. 122 (13), pp 7494–7503, The Journal of Physical Chemistry, 2018 , pp. 122 (13), pp 7494–7503, . doi: 10.1021/acs.jpcc.7b12035 view
J. E. Sobczyk, N. Rocco, A. Lovato, J. Nieves, "Scaling within the Spectral Function approach," PHYSICAL REVIEW C, March 2018,  vol. 97, no. 3, APS Physics, 2018 . doi: 10.1103/PhysRevC.97.035506 view
Sofia Quaglioni, Carolina Romero-Redondo, Petr Navrátil, Guillaume Hupin, "Three-cluster dynamics within the ab initio no-core shell model with continuum: How many-body correlations and α clustering shape 6He," Physical Review C, March 2018,  vol. 97, no. 3, American Physical Society, 2018 , pp. 034332, . doi: 10.1103/PhysRevC.97.034332 view
Matteo Vorabbi, Angelo Calci, Petr Navrátil, Michael K. G. Kruse, Sofia Quaglioni, Guillaume Hupin, "Structure of the exotic 9He nucleus from the no-core shell model with continuum," Physical Review C, March 2018,  vol. 97, no. 3, American Physical Society, 2018 , pp. 034314, . doi: 10.1103/PhysRevC.97.034314 view
Michael Gennari, Matteo Vorabbi, Angelo Calci, Petr Navrátil, "Microscopic optical potentials derived from ab initio translationally invariant nonlocal one-body densities," Physical Review C, March 2018,  vol. 97, no. 3, American Physical Society, 2018 , pp. 034619, . doi: 10.1103/PhysRevC.97.034619c view
Peilong Lu, Duyoung Min, Frank DiMaio, Kathy Y. Wei, Michael D. Vahey, Scott E. Boyken, Zibo Chen, Jorge A. Fallas, George Ueda, William Sheffler, Vikram Khipple Mulligan, Wenqing Xu, James U. Bowie, David Baker, "Accurate computational design of multipass transmembrane proteins," Science, March 2018,  vol. 359, no. 6379, AAAS, 2018 , pp. 1042-1046, . doi: 10.1126/science.aaq1739 view
Hahnbeom Park, Sergey Ovchinnikov, David E. Kim, Frank DiMaio, David Baker, "Protein homology model refinement by large-scale energy optimization," PNAS, March 2018,  vol. 115, no. 12, PNAS, 2018 , pp. 3054-3059, . doi: 10.1073/pnas.1719115115 view
Sergey Ovchinnikov, Hahnbeom Park, David E. Kim, Frank DiMaio, David P. Baker, "Protein structure prediction using Rosetta in CASP12.," Proteins, March 2018,  vol. 1, NCBI, 2018 , pp. 113-121, . doi: 10.1002/prot.25390 view
Jinyong Feng, Igor A.Bolotnov, "Effect of the wall presence on the bubble interfacial forces in a shear flow field," International Journal of Multiphase Flow, February 2018,  vol. 99, Elsevier, 2018 , pp. 73-85, . doi: 10.1016/j.ijmultiphaseflow.2017.10.004 view
Evgenii O. Fetisov, Mansi S Shah, Christopher Knight, Michael Tsapatsis, J. Ilja Siepmann, "Understanding the Reactive Adsorption of H2S and CO2 in Sodium-Exchanged Zeolites," ChemPhysChem, February 2018,  Wiley Online, 2018 . doi: 10.1002/cphc.201700993 view
Y. Li, K. Nomura, J. Insley, V. Morozov, K. Kumaran, N. A. Romero, W. A. Goddard III, R. K. Kalia, A. Nakano, and P. Vashishta, " Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis ," Computing in Science & Engineering, February 2018,  vol. PP, no. 99, 2018 view
J. Taylor Childers,Thomas D. Uram,Doug Benjamin,Thomas J. LeCompte,Michael E. Papka, "An Edge Service for Managing HPC Workflows,"  February 2018,  ACM Press, 2018 . doi: 10.1145/3152493.3152557
Xiaogang Yang, Vincent De Andrade, William Scullin, Eva L. Dyer, Narayanan Kasthuri, Francesco De Carlo, Doğa Gürsoy, "Low-dose x-ray tomography through a deep convolutional neural network," Scientific Reports, February 2018,  no. 2575, Springer Nature, 2018 . doi: 10.1038/s41598-018-19426-7 view
K. D. Hammond, S. Blondel, L. Hu, D. Maroudas, B. D. Wirth, "Large-scale atomistic simulations of low-energy helium implantation into tungsten single crystals," Acta Materialia, February 2018,  vol. 144, Elsevier, 2018 , pp. 561-578, . doi: 10.1016/j.actamat.2017.09.061 view

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