193 citations · 215 across the 3 of their papers we have counts for
10 papers
AI- and HPC-enabled Lead Generation for SARS-CoV-2: Models and Processes to Extract Druglike Molecules Contained in Natural Language Text
Zhi Hong, J. Gregory Pauloski, Logan Ward +3
Researchers worldwide are seeking to repurpose existing drugs or discover new drugs to counter the disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). A…
HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data
Sutanay Choudhury, Jenna A. Bilbrey, Logan Ward +5
Intermolecular and long-range interactions are central to phenomena as diverse as gene regulation, topological states of quantum materials, electrolyte transport in batteries, and…
Towards Online Steering of Flame Spray Pyrolysis Nanoparticle Synthesis
Maksim Levental, Ryan Chard, Joseph A. Libera +8
Flame Spray Pyrolysis (FSP) is a manufacturing technique to mass produce engineered nanoparticles for applications in catalysis, energy materials, composites, and more. FSP instrum…
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
Aymen Al Saadi, Dario Alfe, Yadu Babuji +33
The drug discovery process currently employed in the pharmaceutical industry typically requires about 10 years and $2-3 billion to deliver one new drug. This is both too expensive…
The Data Station: Combining Data, Compute, and Market Forces
Raul Castro Fernandez, Kyle Chard, Ben Blaiszik +7
This paper introduces Data Stations, a new data architecture that we are designing to tackle some of the most challenging data problems that we face today: access to sensitive data…
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
Yadu Babuji, Ben Blaiszik, Tom Brettin +15
Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute re…