Helgi I. Ingólfsson

12 papers A 2Journal 9Unranked 1
YearRankTypeTitle / Venue / Authors
2026 J jnl
SciVisAgentBench: A Benchmark for Evaluating Scientific Data Analysis and Visualization Agents.
CoRR
Kuangshi Ai, Haichao Miao, Kaiyuan Tang, Nathaniel Gorski, Jianxin Sun, Guoxi Liu, Helgi I. Ingólfsson, David Lenz, Hanqi Guo, Hongfeng Yu, Teja Leburu, Michael Molash, Bei Wang, Tom Peterka, Chaoli Wang, Shusen Liu
2025 J jnl
Machine Learning-driven Multiscale MD Workflows: The Mini-MuMMI Experience.
CoRR
Loïc Pottier, Konstantia Georgouli, Timothy S. Carpenter, Fikret Aydin, Jeremy O. B. Tempkin, Dwight V. Nissley, Frederick H. Streitz, Thomas R. W. Scogland, Peer-Timo Bremer, Felice C. Lightstone, Helgi I. Ingólfsson
2022 J jnl
A biology-informed similarity metric for simulated patches of human cell membrane.
Mach. Learn. Sci. Technol.
Harsh Bhatia, Jayaraman J. Thiagarajan, Rushil Anirudh, T. S. Jayram, Tomas Oppelstrup, Helgi I. Ingólfsson, Felice C. Lightstone, Peer-Timo Bremer
2022 J jnl
Emerging Patterns in the Continuum Representation of Protein-Lipid Fingerprints.
CoRR
Konstantia Georgouli, Helgi I. Ingólfsson, Fikret Aydin, Mark Heimann, Felice C. Lightstone, Peer-Timo Bremer, Harsh Bhatia
2022 J jnl
Identifying Orientation-specific Lipid-protein Fingerprints using Deep Learning.
CoRR
Fikret Aydin, Konstantia Georgouli, Gautham Dharuman, James N. Glosli, Felice C. Lightstone, Helgi I. Ingólfsson, Peer-Timo Bremer, Harsh Bhatia
2021 A conf
Generalizable coordination of large multiscale workflows: challenges and learnings at scale.
SC
Harsh Bhatia, Francesco Di Natale, Joseph Y. Moon, Xiaohua Zhang, Joseph R. Chavez, Fikret Aydin, Christopher B. Stanley, Tomas Oppelstrup, Chris Neale, Sara Kokkila Schumacher, Dong H. Ahn, Stephen Herbein, Timothy S. Carpenter, Sandrasegaram Gnanakaran, Peer-Timo Bremer, James N. Glosli, Felice C. Lightstone, Helgi I. Ingólfsson
2021 J jnl
Machine-learning-based dynamic-importance sampling for adaptive multiscale simulations.
Nat. Mach. Intell.
Harsh Bhatia, Timothy S. Carpenter, Helgi I. Ingólfsson, Gautham Dharuman, Piyush Karande, Shusen Liu, Tomas Oppelstrup, Chris Neale, Felice C. Lightstone, Brian Van Essen, James N. Glosli, Peer-Timo Bremer
2020 J jnl
Flux: Overcoming scheduling challenges for exascale workflows.
Future Gener. Comput. Syst.
Dong H. Ahn, Ned Bass, Albert Chu, Jim Garlick, Mark Grondona, Stephen Herbein, Helgi I. Ingólfsson, Joseph Koning, Tapasya Patki, Thomas R. W. Scogland, Becky Springmeyer, Michela Taufer
2020 J jnl
Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.
J. Chem. Inf. Model.
W. F. Drew Bennett, Stewart He, Camille L. Bilodeau, Derek Jones, Delin Sun, Hyojin Kim, Jonathan E. Allen, Felice C. Lightstone, Helgi I. Ingólfsson
2019 A conf
A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer.
SC
Francesco Di Natale, Harsh Bhatia, Timothy S. Carpenter, Chris Neale, Sara Kokkila Schumacher, Tomas Oppelstrup, Liam Stanton, Xiaohua Zhang, Shiv Sundram, Thomas R. W. Scogland, Gautham Dharuman, Michael P. Surh, Yue Yang, Claudia Misale, Lars Schneidenbach, Carlos H. A. Costa, Changhoan Kim, Bruce D'Amora, Sandrasegaram Gnanakaran, Dwight V. Nissley, Frederick H. Streitz, Felice C. Lightstone, Peer-Timo Bremer, James N. Glosli, Helgi I. Ingólfsson
2019 — conf
Comparing GPU Power and Frequency Capping: A Case Study with the MuMMI Workflow.
WORKS@SC
Tapasya Patki, Zachary Frye, Harsh Bhatia, Francesco Di Natale, James N. Glosli, Helgi I. Ingólfsson, Barry Rountree
2016 J jnl
Martini straight: Boosting performance using a shorter cutoff and GPUs.
Comput. Phys. Commun.
Djurre H. De Jong, Svetlana Baoukina, Helgi I. Ingólfsson, Siewert J. Marrink