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Enhanced Exploration of Protein Conformational Space through Integration of Ultra-Coarse-Grained Models to Multiscale Workflows Aydin, Fikret; Georgouli, Konstantia; Pottier, Loic; Oppelstrup, Tomas; Carpenter, Timothy S.; Tempkin, Jeremy O. B.; Bremer, Peer-Timo; Nissley, Dwight V.; Streitz, Frederick H.; Lightstone, Felice C.; Ingolfsson, Helgi I. Share Save
On the design and evaluation of generative models in high energy density physics Shukla, Ankita; Mubarka, Yamen; Anirudh, Rushil; Kur, Eugene; Mariscal, Derek; Djordjevic, Blagoje; Kustowski, Bogdan; Swanson, Kelly; Spears, Brian; Bremer, Peer-Timo; Ma, Tammy; Turaga, Pavan; Thiagarajan, Jayaraman J. Share Save
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Generating Protein Structures for Pathway Discovery Using Deep Learning Georgouli, Konstantia; Stephany, Robert R.; Tempkin, Jeremy O. B.; Santiago, Claudio; Aydin, Fikret; Heimann, Mark A.; Pottier, Loic; Zhang, Xiaohua; Carpenter, Timothy S.; Hsu, Tim; Nissley, Dwight V.; Streitz, Frederick H.; Lightstone, Felice C.; Ingolfsson, Helgi I.; Bremer, Peer-Timo Share Save
The ECP ALPINE project: In situ and post hoc visualization infrastructure and analysis capabilities for exascale Ahrens, James; Arienti, Marco; Ayachit, Utkarsh; Bennett, Janine; Binyahib, Roba; Biswas, Ayan; Bremer, Peer-Timo; Brugger, Eric; Bujack, Roxana; Carr, Hamish; Chen, Jieyang; Childs, Hank; Dutta, Soumya; Essiari, Abdelilah; Geveci, Berk; Harrison, Cyrus; Hazarika, Subhashis; Fulp, Megan Hickman; Hristov, Petar; Huang, Xuan; Insley, Joseph; Kawakami, Yuya; Keilers, Chloe; Kress, James; Larsen, Matthew; Lipsa, Dan; Majumder, Meghanto; Marsaglia, Nicole; Mateevitsi, Victor A.; Pascucci, Valerio; Patchett, John; Patel, Saumil; Petruzza, Steve; Pugmire, David; Rizzi, Silvio; Rogers, David H.; Ruebel, Oliver; Salinas, Jorge; Sane, Sudhanshu; Shudler, Sergei; Stewart, Alexandra; Tsai, Karen; Turton, Terece L.; Usher, Will; Wang, Zhe; Weber, Gunther H.; Wetterer-Nelson, Corey; Woodring, Jonathan; Yenpure, Abhishek Share Save
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Machine Learning-Driven Multiscale Modeling: Bridging the Scales with a Next-Generation Simulation Infrastructure Ingolfsson, Helgi I.; Bhatia, Harsh; Aydin, Fikret; Oppelstrup, Tomas; Lopez, Cesar A.; Stanton, Liam G.; Carpenter, Timothy S.; Wong, Sergio; Di Natale, Francesco; Zhang, Xiaohua; Moon, Joseph Y.; Stanley, Christopher B.; Chavez, Joseph R.; Nguyen, Kien; Dharuman, Gautham; Burns, Violetta; Shrestha, Rebika; Goswami, Debanjan; Gulten, Gulcin; Van, Que N.; Ramanathan, Arvind; Van Essen, Brian; Hengartner, Nicolas W.; Stephen, Andrew G.; Turbyville, Thomas; Bremer, Peer-Timo; Gnanakaran, S.; Glosli, James N.; Lightstone, Felice C.; Nissley, Dwight V.; Streitz, Frederick H. Share Save
Exploring CRD mobility during RAS/RAF engagement at the membrane Nguyen, Kien; Lopez, Cesar A.; Neale, Chris; Van, Que N.; Carpenter, Timothy S.; Di Natale, Francesco; Travers, Timothy; Tran, Timothy H.; Chan, Albert H.; Bhatia, Harsh; Frank, Peter H.; Tonelli, Marco; Zhang, Xiaohua; Gulten, Gulcin; Reddy, Tyler; Burns, Violetta; Oppelstrup, Tomas; Hengartner, Nick; Simanshu, Dhirendra K.; Bremer, Peer-Timo; Chen, De; Glosli, James N.; Shrestha, Rebika; Turbyville, Thomas; Streitz, Frederick H.; Nissley, Dwight V.; Ingolfsson, Helgi I.; Stephen, Andrew G.; Lightstone, Felice C.; Gnanakaran, Sandrasegaram Share Save
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Enabling machine learning-ready HPC ensembles with Merlin Peterson, J. Luc; Bay, Ben; Koning, Joe; Robinson, Peter; Semler, Jessica; White, Jeremy; Anirudh, Rushil; Athey, Kevin; Bremer, Peer-Timo; Di Natale, Francesco; Fox, David; Gaffney, Jim A.; Jacobs, Sam A.; Kailkhura, Bhavya; Kustowski, Bogdan; Langer, Steven; Spears, Brian; Thiagarajan, Jayaraman; Van Essen, Brian; Yeom, Jae-Seung Share Save
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Machine learning-driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins Ingolfsson, Helgi I.; Neale, Chris; Carpenter, Timothy S.; Shrestha, Rebika; Lopez, Cesar A.; Tran, Timothy H.; Oppelstrup, Tomas; Bhatia, Harsh; Stanton, Liam G.; Zhang, Xiaohua; Sundram, Shiv; Di Natale, Francesco; Agarwal, Animesh; Dharuman, Gautham; Schumacher, Sara I. L. Kokkila; Turbyville, Thomas; Gulten, Gulcin; Van, Que N.; Goswami, Debanjan; Jean-Francois, Frantz; Agamasu, Constance; Chen, De; Hettige, Jeevapani J.; Travers, Timothy; Sarkar, Sumantra; Surh, Michael P.; Yang, Yue; Moody, Adam; Liu, Shusen; Van Essen, Brian C.; Voter, Arthur F.; Ramanathan, Arvind; Hengartner, Nicolas W.; Simanshu, Dhirendra K.; Stephen, Andrew G.; Bremer, Peer-Timo; Gnanakaran, S.; Glosli, James N.; Lightstone, Felice C.; McCormick, Frank; Nissley, Dwight, V; Streitz, Frederick H. Share Save
Machine-learning-based dynamic-importance sampling for adaptive multiscale simulations Bhatia, Harsh; Carpenter, Timothy S.; Ingolfsson, Helgi I.; Dharuman, Gautham; Karande, Piyush; Liu, Shusen; Oppelstrup, Tomas; Neale, Chris; Lightstone, Felice C.; Van Essen, Brian; Glosli, James N.; Bremer, Peer-Timo Share Save
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Topological analysis of X-ray CT data for the recognition and trending of subtle changes in microstructure under material aging Maiti, A.; Venkat, A.; Kosiba, G. D.; Shaw, W. L.; Sain, J. D.; Lindsey, R. K.; Grant, C. D.; Bremer, P-T; Gyulassy, A. G.; Pascucci, V; Gee, R. H. Share Save
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