Existing deep learning-based surrogate models facilitate efficient data generation, but fall short in uncertainty quantification, efficient parameter space exploration, and reverse prediction. In our work, we introduce SurroFlow, a novel normalizing flow-based surrogate model, to learn the invertible transformation between simulation parameters and simulation outputs. The model not only allows accurate predictions of simulation outcomes for a given simulation parameter but also supports uncertainty quantification in the data generation process. Additionally, it enables efficient simulation parameter recommendation and exploration. We integrate SurroFlow and a genetic algorithm as the backend of a visual interface to support effective user-guided ensemble simulation exploration and visualization. Our framework significantly reduces the computational costs while enhancing the reliability and exploration capabilities of scientific surrogate models.
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http://dx.doi.org/10.1109/TVCG.2024.3456372 | DOI Listing |
Cardiovasc Eng Technol
January 2025
Transonic Systems Inc., 34 Dutch Mill Road, Ithaca, New York, 14850, USA.
Purpose: Over time, transit time flow measurement (TTFM) has proven itself as a simple and effective tool for intra-operative evaluation of coronary artery bypass grafts (CABGs). However, metrics used to screen for possible technical error show considerable spread, preventing the definition of sharp cut-off values to distinguish between patent, questionable, and failed grafts. The simulation study presented in this paper aims to quantify this uncertainty for commonly used patency metrics, and to identify the most important physiological parameters influencing it.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Electrical & Computer Engineering, Stony Brook University, Stony Brook, New York 11794, United States.
In this work, we develop a novel Bayesian approach to study the adsorption and desorption of CO onto a Pd(111) surface, a process of great importance in natural sciences. The motivation for this work comes from the recent availability of time-resolved infrared spectroscopy data and the need for model interpretability and uncertainty quantification in chemical processes. The objective is to learn the relevant parameters that characterize the process: coverage with time, rate constants, activation energies, and pre-exponential factors.
View Article and Find Full Text PDFAccid Anal Prev
December 2024
Department of Mechanical and Mechatronics Engineering, University of Waterloo, Waterloo ON, N2L 3G1, Canada. Electronic address:
Autonomous driving systems (ADS), leveraging advancements in learning algorithms, have the potential to significantly enhance traffic safety by reducing human errors. However, a major challenge in evaluating ADS safety is quantifying the performance uncertainties inherent in these black box algorithms, especially in dynamic and complex service environments. Addressing this challenge is crucial for maintaining public trust and promoting widespread ADS adoption.
View Article and Find Full Text PDFLeachables leached from a medical device during its clinical use are important due to the patient health-related effects they may have. Thus, medical devices are profiled for leachables (and/or extractables as probable leachables) by screening extracts or leachates of the medical device for released organic substances via non-targeted analysis (NTA) employing chromatographic methods coupled with mass spectrometric detection. Chromatographic mass spectral response factors for extractables and leachables vary significantly from compound to compound, complicating the application of assessment strategies such as the Analytical Evaluation Threshold (AET), which is the concentration threshold at or above which an extractable or leachable must be reported for quantitative toxicological risk assessment.
View Article and Find Full Text PDFToxins (Basel)
November 2024
Toxins, Organic Contaminants and Additives, Physical and Chemical Health Risks, Sciensano, Leuvensesteenweg 17, 3080 Tervuren, Belgium.
Hydroxyanthracene derivatives (HADs) are plant substances produced by a variety of plant species, including different , , and species and These plants are often used in food supplements to improve bowel function. However, recently, the European Commission prohibited a number of HADs due to toxicological concerns. These HADs included aloin (aloin A and aloin B), aloe-emodin, emodin, and danthron.
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