8 research outputs found
NNVA: Neural Network Assisted Visual Analysis of Yeast Cell Polarization Simulation
Complex computational models are often designed to simulate real-world
physical phenomena in many scientific disciplines. However, these simulation
models tend to be computationally very expensive and involve a large number of
simulation input parameters which need to be analyzed and properly calibrated
before the models can be applied for real scientific studies. We propose a
visual analysis system to facilitate interactive exploratory analysis of
high-dimensional input parameter space for a complex yeast cell polarization
simulation. The proposed system can assist the computational biologists, who
designed the simulation model, to visually calibrate the input parameters by
modifying the parameter values and immediately visualizing the predicted
simulation outcome without having the need to run the original expensive
simulation for every instance. Our proposed visual analysis system is driven by
a trained neural network-based surrogate model as the backend analysis
framework. Surrogate models are widely used in the field of simulation sciences
to efficiently analyze computationally expensive simulation models. In this
work, we demonstrate the advantage of using neural networks as surrogate models
for visual analysis by incorporating some of the recent advances in the field
of uncertainty quantification, interpretability and explainability of neural
network-based models. We utilize the trained network to perform interactive
parameter sensitivity analysis of the original simulation at multiple
levels-of-detail as well as recommend optimal parameter configurations using
the activation maximization framework of neural networks. We also facilitate
detail analysis of the trained network to extract useful insights about the
simulation model, learned by the network, during the training process.Comment: Published at IEEE Transactions on Visualization and Computer Graphic
Information Guided Exploration of Scalar Values and Isocontours in Ensemble Datasets
Uncertainty of scalar values in an ensemble dataset is often represented by the collection of their corresponding isocontours. Various techniques such as contour-boxplot, contour variability plot, glyphs and probabilistic marching-cubes have been proposed to analyze and visualize ensemble isocontours. All these techniques assume that a scalar value of interest is already known to the user. Not much work has been done in guiding users to select the scalar values for such uncertainty analysis. Moreover, analyzing and visualizing a large collection of ensemble isocontours for a selected scalar value has its own challenges. Interpreting the visualizations of such large collections of isocontours is also a difficult task. In this work, we propose a new information-theoretic approach towards addressing these issues. Using specific information measures that estimate the predictability and surprise of specific scalar values, we evaluate the overall uncertainty associated with all the scalar values in an ensemble system. This helps the scientist to understand the effects of uncertainty on different data features. To understand in finer details the contribution of individual members towards the uncertainty of the ensemble isocontours of a selected scalar value, we propose a conditional entropy based algorithm to quantify the individual contributions. This can help simplify analysis and visualization for systems with more members by identifying the members contributing the most towards overall uncertainty. We demonstrate the efficacy of our method by applying it on real-world datasets from material sciences, weather forecasting and ocean simulation experiments
Identification of novel organic polar materials: A machine learning study with importance sampling
Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to realize the full potential of polar polymer and molecular crystals for modern technological applications, it is paramount to assemble and evaluate all the available data for such compounds, identifying descriptors that could be associated with an emergence of ferroelectricity. In this paper, we utilized data-driven approaches to judiciously shortlist candidate materials from a wide chemical space that could possess ferroelectric functionalities. A machine learning study with importance sampling was employed to address the challenge of having a limited amount of available data on already-known organic ferroelectrics. Sets of molecular- and crystal-level descriptors were combined with a Random Forest Regression algorithm in order to predict the spontaneous polarization of the shortlisted compounds. First-principles simulations were performed to further validate the predictions obtained from the machine learning model
HAiVA: Hybrid AI-assisted Visual Analysis Framework to Study the Effects of Cloud Properties on Climate Patterns
Clouds have a significant impact on the Earth's climate system. They play a
vital role in modulating Earth's radiation budget and driving regional changes
in temperature and precipitation. This makes clouds ideal for climate
intervention techniques like Marine Cloud Brightening (MCB) which refers to
modification in cloud reflectivity, thereby cooling the surrounding region.
However, to avoid unintended effects of MCB, we need a better understanding of
the complex cloud to climate response function. Designing and testing such
interventions scenarios with conventional Earth System Models is
computationally expensive. Therefore, we propose a hybrid AI-assisted visual
analysis framework to drive such scientific studies and facilitate interactive
what-if investigation of different MCB intervention scenarios to assess their
intended and unintended impacts on climate patterns. We work with a team of
climate scientists to develop a suite of hybrid AI models emulating
cloud-climate response function and design a tightly coupled frontend
interactive visual analysis system to perform different MCB intervention
experiments