Peer-Timo Bremer

Jayaraman J. Thiagarajan, Rushil Anirudh, Vivek Narayanaswamy et al.

We are interested in estimating the uncertainties of deep neural networks, which play an important role in many scientific and engineering problems. In this paper, we present a striking new finding that an ensemble of neural networks with the same weight initialization, trained on datasets that are shifted by a constant bias gives rise to slightly inconsistent trained models, where the differences in predictions are a strong indicator of epistemic uncertainties. Using the neural tangent kernel (NTK), we demonstrate that this phenomena occurs in part because the NTK is not shift-invariant. Since this is achieved via a trivial input transformation, we show that this behavior can therefore be approximated by training a single neural network -- using a technique that we call $Δ-$UQ -- that estimates uncertainty around prediction by marginalizing out the effect of the biases during inference. We show that $Δ-$UQ's uncertainty estimates are superior to many of the current methods on a variety of benchmarks -- outlier rejection, calibration under distribution shift, and sequential design optimization of black box functions. Code for $Δ-$UQ can be accessed at https://github.com/LLNL/DeltaUQ

Matthew L. Olson, Shusen Liu, Rushil Anirudh et al.

Generative Adversarial Networks (GANs) are notoriously difficult to train especially for complex distributions and with limited data. This has driven the need for tools to audit trained networks in human intelligible format, for example, to identify biases or ensure fairness. Existing GAN audit tools are restricted to coarse-grained, model-data comparisons based on summary statistics such as FID or recall. In this paper, we propose an alternative approach that compares a newly developed GAN against a prior baseline. To this end, we introduce Cross-GAN Auditing (xGA) that, given an established "reference" GAN and a newly proposed "client" GAN, jointly identifies intelligible attributes that are either common across both GANs, novel to the client GAN, or missing from the client GAN. This provides both users and model developers an intuitive assessment of similarity and differences between GANs. We introduce novel metrics to evaluate attribute-based GAN auditing approaches and use these metrics to demonstrate quantitatively that xGA outperforms baseline approaches. We also include qualitative results that illustrate the common, novel and missing attributes identified by xGA from GANs trained on a variety of image datasets.

Sara Fridovich-Keil, Brian R. Bartoldson, James Diffenderfer et al.

Improving the accuracy of deep neural networks (DNNs) on out-of-distribution (OOD) data is critical to an acceptance of deep learning (DL) in real world applications. It has been observed that accuracies on in-distribution (ID) versus OOD data follow a linear trend and models that outperform this baseline are exceptionally rare (and referred to as "effectively robust"). Recently, some promising approaches have been developed to improve OOD robustness: model pruning, data augmentation, and ensembling or zero-shot evaluating large pretrained models. However, there still is no clear understanding of the conditions on OOD data and model properties that are required to observe effective robustness. We approach this issue by conducting a comprehensive empirical study of diverse approaches that are known to impact OOD robustness on a broad range of natural and synthetic distribution shifts of CIFAR-10 and ImageNet. In particular, we view the "effective robustness puzzle" through a Fourier lens and ask how spectral properties of both models and OOD data influence the corresponding effective robustness. We find this Fourier lens offers some insight into why certain robust models, particularly those from the CLIP family, achieve OOD robustness. However, our analysis also makes clear that no known metric is consistently the best explanation (or even a strong explanation) of OOD robustness. Thus, to aid future research into the OOD puzzle, we address the gap in publicly-available models with effective robustness by introducing a set of pretrained models--RobustNets--with varying levels of OOD robustness.

Zhimin Li, Shusen Liu, Xin Yu et al.

Deep learning approaches have provided state-of-the-art performance in many applications by relying on large and overparameterized neural networks. However, such networks have been shown to be very brittle and are difficult to deploy on resource-limited platforms. Model pruning, i.e., reducing the size of the network, is a widely adopted strategy that can lead to a more robust and compact model. Many heuristics exist for model pruning, but empirical studies show that some heuristics improve performance whereas others can make models more brittle or have other side effects. This work aims to shed light on how different pruning methods alter the network's internal feature representation and the corresponding impact on model performance. To facilitate a comprehensive comparison and characterization of the high-dimensional model feature space, we introduce a visual geometric analysis of feature representations. We decomposed and evaluated a set of critical geometric concepts from the common adopted classification loss, and used them to design a visualization system to compare and highlight the impact of pruning on model performance and feature representation. The proposed tool provides an environment for in-depth comparison of pruning methods and a comprehensive understanding of how model response to common data corruption. By leveraging the proposed visualization, machine learning researchers can reveal the similarities between pruning methods and redundant in robustness evaluation benchmarks, obtain geometric insights about the differences between pruned models that achieve superior robustness performance, and identify samples that are robust or fragile to model pruning and common data corruption to model pruning and data corruption but also obtain insights and explanations on how some pruned models achieve superior robustness performance.

Konstantia Georgouli, Helgi I Ingólfsson, Fikret Aydin et al.

Capturing intricate biological phenomena often requires multiscale modeling where coarse and inexpensive models are developed using limited components of expensive and high-fidelity models. Here, we consider such a multiscale framework in the context of cancer biology and address the challenge of evaluating the descriptive capabilities of a continuum model developed using 1-dimensional statistics from a molecular dynamics model. Using deep learning, we develop a highly predictive classification model that identifies complex and emergent behavior from the continuum model. With over 99.9% accuracy demonstrated for two simulations, our approach confirms the existence of protein-specific "lipid fingerprints", i.e. spatial rearrangements of lipids in response to proteins of interest. Through this demonstration, our model also provides external validation of the continuum model, affirms the value of such multiscale modeling, and can foster new insights through further analysis of these fingerprints.

Fikret Aydin, Konstantia Georgouli, Gautham Dharuman et al.

Improved understanding of the relation between the behavior of RAS and RAF proteins and the local lipid environment in the cell membrane is critical for getting insights into the mechanisms underlying cancer formation. In this work, we employ deep learning (DL) to learn this relationship by predicting protein orientational states of RAS and RAS-RAF protein complexes with respect to the lipid membrane based on the lipid densities around the protein domains from coarse-grained (CG) molecular dynamics (MD) simulations. Our DL model can predict six protein states with an overall accuracy of over 80%. The findings of this work offer new insights into how the proteins modulate the lipid environment, which in turn may assist designing novel therapies to regulate such interactions in the mechanisms associated with cancer development.

Haichao Miao, Zhimin Li, Kuangshi Ai et al.

The ability to inspect, interpret, and communicate complex data is crucial for virtually any scientific endeavor, but often requires significant expertise outside the core domain ranging from data management and analysis to visualization design and implementation. We present an end-to-end agentic harness that, based on only the data and a high level description of the tasks, independently designs custom visual analysis applications (VIS apps). This represents an important step towards a general AI co-scientist envisioned by many as an autonomous system that can autonomously execute long horizon tasks based on high-level directions. Our proposed VIS co-scientist is an essential component of this broader AI co-scientist vision: a harness that can autonomously analyze data and design visualization solutions using a collection of agents and specialized skills that coordinate exploratory analysis, plan, configure the environment, implement, validate the interface, and most importantly evaluate the overall task completion. Each stage produces document and instruction artifacts that guide downstream work and enable iterative refinement. We validate this approach on IEEE SciVis Contests spanning multiple science and engineering fields. These contests serve as ideal proving grounds because they encode real-world complexity: ambiguous requirements, diverse data modalities, design trade-offs, and task-driven validation. Given only the data and target tasks, our system autonomously produces functional single-page VIS Apps with verified linked-view behavior, highly customized to domain experts' specified tasks and needs.

Rushil Anirudh, Jayaraman J. Thiagarajan, Peer-Timo Bremer et al.

Neural networks have become very popular in surrogate modeling because of their ability to characterize arbitrary, high dimensional functions in a data driven fashion. This paper advocates for the training of surrogates that are consistent with the physical manifold -- i.e., predictions are always physically meaningful, and are cyclically consistent -- i.e., when the predictions of the surrogate, when passed through an independently trained inverse model give back the original input parameters. We find that these two consistencies lead to surrogates that are superior in terms of predictive performance, more resilient to sampling artifacts, and tend to be more data efficient. Using Inertial Confinement Fusion (ICF) as a test bed problem, we model a 1D semi-analytic numerical simulator and demonstrate the effectiveness of our approach. Code and data are available at https://github.com/rushilanirudh/macc/

Shusen Liu, Haichao Miao, Zhimin Li et al.

With recent advances in multi-modal foundation models, the previously text-only large language models (LLM) have evolved to incorporate visual input, opening up unprecedented opportunities for various applications in visualization. Our work explores the utilization of the visual perception ability of multi-modal LLMs to develop Autonomous Visualization Agents (AVAs) that can interpret and accomplish user-defined visualization objectives through natural language. We propose the first framework for the design of AVAs and present several usage scenarios intended to demonstrate the general applicability of the proposed paradigm. The addition of visual perception allows AVAs to act as the virtual visualization assistant for domain experts who may lack the knowledge or expertise in fine-tuning visualization outputs. Our preliminary exploration and proof-of-concept agents suggest that this approach can be widely applicable whenever the choices of appropriate visualization parameters require the interpretation of previous visual output. Feedback from unstructured interviews with experts in AI research, medical visualization, and radiology has been incorporated, highlighting the practicality and potential of AVAs. Our study indicates that AVAs represent a general paradigm for designing intelligent visualization systems that can achieve high-level visualization goals, which pave the way for developing expert-level visualization agents in the future.

Shusen Liu, Haichao Miao, Peer-Timo Bremer

While powerful and well-established, tools like ParaView present a steep learning curve that discourages many potential users. This work introduces ParaView-MCP, an autonomous agent that integrates modern multimodal large language models (MLLMs) with ParaView to not only lower the barrier to entry but also augment ParaView with intelligent decision support. By leveraging the state-of-the-art reasoning, command execution, and vision capabilities of MLLMs, ParaView-MCP enables users to interact with ParaView through natural language and visual inputs. Specifically, our system adopted the Model Context Protocol (MCP) - a standardized interface for model-application communication - that facilitates direct interaction between MLLMs with ParaView's Python API to allow seamless information exchange between the user, the language model, and the visualization tool itself. Furthermore, by implementing a visual feedback mechanism that allows the agent to observe the viewport, we unlock a range of new capabilities, including recreating visualizations from examples, closed-loop visualization parameter updates based on user-defined goals, and even cross-application collaboration involving multiple tools. Broadly, we believe such an agent-driven visualization paradigm can profoundly change the way we interact with visualization tools. We expect a significant uptake in the development of such visualization tools, in both visualization research and industry.

Loïc Pottier, Konstantia Georgouli, Timothy S. Carpenter et al.

Computational models have become one of the prevalent methods to model complex phenomena. To accurately model complex interactions, such as detailed biomolecular interactions, scientists often rely on multiscale models comprised of several internal models operating at difference scales, ranging from microscopic to macroscopic length and time scales. Bridging the gap between different time and length scales has historically been challenging but the advent of newer machine learning (ML) approaches has shown promise for tackling that task. Multiscale models require massive amounts of computational power and a powerful workflow management system. Orchestrating ML-driven multiscale studies on parallel systems with thousands of nodes is challenging, the workflow must schedule, allocate and control thousands of simulations operating at different scales. Here, we discuss the massively parallel Multiscale Machine-Learned Modeling Infrastructure (MuMMI), a multiscale workflow management infrastructure, that can orchestrate thousands of molecular dynamics (MD) simulations operating at different timescales, spanning from millisecond to nanosecond. More specifically, we introduce a novel version of MuMMI called "mini-MuMMI". Mini-MuMMI is a curated version of MuMMI designed to run on modest HPC systems or even laptops whereas MuMMI requires larger HPC systems. We demonstrate mini-MuMMI utility by exploring RAS-RAF membrane interactions and discuss the different challenges behind the generalization of multiscale workflows and how mini-MuMMI can be leveraged to target a broader range of applications outside of MD and RAS-RAF interactions.

Ankita Shukla, Rushil Anirudh, Eugene Kur et al.

In this paper, we develop a Wasserstein autoencoder (WAE) with a hyperspherical prior for multimodal data in the application of inertial confinement fusion. Unlike a typical hyperspherical generative model that requires computationally inefficient sampling from distributions like the von Mis Fisher, we sample from a normal distribution followed by a projection layer before the generator. Finally, to determine the validity of the generated samples, we exploit a known relationship between the modalities in the dataset as a scientific constraint, and study different properties of the proposed model.

Bogdan Kustowski, Jim A. Gaffney, Brian K. Spears et al.

Many problems in science and engineering require making predictions based on few observations. To build a robust predictive model, these sparse data may need to be augmented with simulated data, especially when the design space is multi-dimensional. Simulations, however, often suffer from an inherent bias. Estimation of this bias may be poorly constrained not only because of data sparsity, but also because traditional predictive models fit only one type of observed outputs, such as scalars or images, instead of all available output data modalities, which might have been acquired and simulated at great cost. To break this limitation and open up the path for multi-modal calibration, we propose to combine a novel, transfer learning technique for suppressing the bias with recent developments in deep learning, which allow building predictive models with multi-modal outputs. First, we train an initial neural network model on simulated data to learn important correlations between different output modalities and between simulation inputs and outputs. Then, the model is partially retrained, or transfer learned, to fit the experiments; a method that has never been implemented in this type of architecture. Using fewer than 10 inertial confinement fusion experiments for training, transfer learning systematically improves the simulation predictions while a simple output calibration, which we design as a baseline, makes the predictions worse. We also offer extensive cross-validation with real and carefully designed synthetic data. The method described in this paper can be applied to a wide range of problems that require transferring knowledge from simulations to the domain of experiments.

Gemma J. Anderson, Jim A. Gaffney, Brian K. Spears et al.

Large-scale numerical simulations are used across many scientific disciplines to facilitate experimental development and provide insights into underlying physical processes, but they come with a significant computational cost. Deep neural networks (DNNs) can serve as highly-accurate surrogate models, with the capacity to handle diverse datatypes, offering tremendous speed-ups for prediction and many other downstream tasks. An important use-case for these surrogates is the comparison between simulations and experiments; prediction uncertainty estimates are crucial for making such comparisons meaningful, yet standard DNNs do not provide them. In this work we define the fundamental requirements for a DNN to be useful for scientific applications, and demonstrate a general variational inference approach to equip predictions of scalar and image data from a DNN surrogate model trained on inertial confinement fusion simulations with calibrated Bayesian uncertainties. Critically, these uncertainties are interpretable, meaningful and preserve physics-correlations in the predicted quantities.

Jayaraman J. Thiagarajan, Peer-Timo Bremer, Rushil Anirudh et al.

A crucial aspect of managing a public health crisis is to effectively balance prevention and mitigation strategies, while taking their socio-economic impact into account. In particular, determining the influence of different non-pharmaceutical interventions (NPIs) on the effective use of public resources is an important problem, given the uncertainties on when a vaccine will be made available. In this paper, we propose a new approach for obtaining optimal policy recommendations based on epidemiological models, which can characterize the disease progression under different interventions, and a look-ahead reward optimization strategy to choose the suitable NPI at different stages of an epidemic. Given the time delay inherent in any epidemiological model and the exponential nature especially of an unmanaged epidemic, we find that such a look-ahead strategy infers non-trivial policies that adhere well to the constraints specified. Using two different epidemiological models, namely SEIR and EpiCast, we evaluate the proposed algorithm to determine the optimal NPI policy, under a constraint on the number of daily new cases and the primary reward being the absence of restrictions.

Rushil Anirudh, Jayaraman J. Thiagarajan, Peer-Timo Bremer et al.

Calibrating complex epidemiological models to observed data is a crucial step to provide both insights into the current disease dynamics, i.e.\ by estimating a reproductive number, as well as to provide reliable forecasts and scenario explorations. Here we present a new approach to calibrate an agent-based model -- EpiCast -- using a large set of simulation ensembles for different major metropolitan areas of the United States. In particular, we propose: a new neural network based surrogate model able to simultaneously emulate all different locations; and a novel posterior estimation that provides not only more accurate posterior estimates of all parameters but enables the joint fitting of global parameters across regions.

Jayaraman J. Thiagarajan, Vivek Narayanaswamy, Rushil Anirudh et al.

With increasing reliance on the outcomes of black-box models in critical applications, post-hoc explainability tools that do not require access to the model internals are often used to enable humans understand and trust these models. In particular, we focus on the class of methods that can reveal the influence of input features on the predicted outputs. Despite their wide-spread adoption, existing methods are known to suffer from one or more of the following challenges: computational complexities, large uncertainties and most importantly, inability to handle real-world domain shifts. In this paper, we propose PRoFILE, a novel feature importance estimation method that addresses all these challenges. Through the use of a loss estimator jointly trained with the predictive model and a causal objective, PRoFILE can accurately estimate the feature importance scores even under complex distribution shifts, without any additional re-training. To this end, we also develop learning strategies for training the loss estimator, namely contrastive and dropout calibration, and find that it can effectively detect distribution shifts. Using empirical studies on several benchmark image and non-image data, we show significant improvements over state-of-the-art approaches, both in terms of fidelity and robustness.

Jayaraman J. Thiagarajan, Bindya Venkatesh, Rushil Anirudh et al.

Predictive models that accurately emulate complex scientific processes can achieve exponential speed-ups over numerical simulators or experiments, and at the same time provide surrogates for improving the subsequent analysis. Consequently, there is a recent surge in utilizing modern machine learning (ML) methods, such as deep neural networks, to build data-driven emulators. While the majority of existing efforts has focused on tailoring off-the-shelf ML solutions to better suit the scientific problem at hand, we study an often overlooked, yet important, problem of choosing loss functions to measure the discrepancy between observed data and the predictions from a model. Due to lack of better priors on the expected residual structure, in practice, simple choices such as the mean squared error and the mean absolute error are made. However, the inherent symmetric noise assumption made by these loss functions makes them inappropriate in cases where the data is heterogeneous or when the noise distribution is asymmetric. We propose Learn-by-Calibrating (LbC), a novel deep learning approach based on interval calibration for designing emulators in scientific applications, that are effective even with heterogeneous data and are robust to outliers. Using a large suite of use-cases, we show that LbC provides significant improvements in generalization error over widely-adopted loss function choices, achieves high-quality emulators even in small data regimes and more importantly, recovers the inherent noise structure without any explicit priors.

J. Luc Peterson, Ben Bay, Joe Koning et al.

With the growing complexity of computational and experimental facilities, many scientific researchers are turning to machine learning (ML) techniques to analyze large scale ensemble data. With complexities such as multi-component workflows, heterogeneous machine architectures, parallel file systems, and batch scheduling, care must be taken to facilitate this analysis in a high performance computing (HPC) environment. In this paper, we present Merlin, a workflow framework to enable large ML-friendly ensembles of scientific HPC simulations. By augmenting traditional HPC with distributed compute technologies, Merlin aims to lower the barrier for scientific subject matter experts to incorporate ML into their analysis. In addition to its design, we describe some example applications that Merlin has enabled on leadership-class HPC resources, such as the ML-augmented optimization of nuclear fusion experiments and the calibration of infectious disease models to study the progression of and possible mitigation strategies for COVID-19.

Sam Ade Jacobs, Brian Van Essen, David Hysom et al.

Training deep neural networks on large scientific data is a challenging task that requires enormous compute power, especially if no pre-trained models exist to initialize the process. We present a novel tournament method to train traditional as well as generative adversarial networks built on LBANN, a scalable deep learning framework optimized for HPC systems. LBANN combines multiple levels of parallelism and exploits some of the worlds largest supercomputers. We demonstrate our framework by creating a complex predictive model based on multi-variate data from high-energy-density physics containing hundreds of millions of images and hundreds of millions of scalar values derived from tens of millions of simulations of inertial confinement fusion. Our approach combines an HPC workflow and extends LBANN with optimized data ingestion and the new tournament-style training algorithm to produce a scalable neural network architecture using a CORAL-class supercomputer. Experimental results show that 64 trainers (1024 GPUs) achieve a speedup of 70.2 over a single trainer (16 GPUs) baseline, and an effective 109% parallel efficiency.

Rushil Anirudh, Jayaraman J. Thiagarajan, Shusen Liu et al.

There is significant interest in using modern neural networks for scientific applications due to their effectiveness in modeling highly complex, non-linear problems in a data-driven fashion. However, a common challenge is to verify the scientific plausibility or validity of outputs predicted by a neural network. This work advocates the use of known scientific constraints as a lens into evaluating, exploring, and understanding such predictions for the problem of inertial confinement fusion.

Shusen Liu, Rushil Anirudh, Jayaraman J. Thiagarajan et al.

We present function preserving projections (FPP), a scalable linear projection technique for discovering interpretable relationships in high-dimensional data. Conventional dimension reduction methods aim to maximally preserve the global and/or local geometric structure of a dataset. However, in practice one is often more interested in determining how one or multiple user-selected response function(s) can be explained by the data. To intuitively connect the responses to the data, FPP constructs 2D linear embeddings optimized to reveal interpretable yet potentially non-linear patterns of the response functions. More specifically, FPP is designed to (i) produce human-interpretable embeddings; (ii) capture non-linear relationships; (iii) allow the simultaneous use of multiple response functions; and (iv) scale to millions of samples. Using FPP on real-world datasets, one can obtain fundamentally new insights about high-dimensional relationships in large-scale data that could not be achieved using existing dimension reduction methods.

Jayaraman J. Thiagarajan, Bindya Venkatesh, Prasanna Sattigeri et al.

With rapid adoption of deep learning in critical applications, the question of when and how much to trust these models often arises, which drives the need to quantify the inherent uncertainties. While identifying all sources that account for the stochasticity of models is challenging, it is common to augment predictions with confidence intervals to convey the expected variations in a model's behavior. We require prediction intervals to be well-calibrated, reflect the true uncertainties, and to be sharp. However, existing techniques for obtaining prediction intervals are known to produce unsatisfactory results in at least one of these criteria. To address this challenge, we develop a novel approach for building calibrated estimators. More specifically, we use separate models for prediction and interval estimation, and pose a bi-level optimization problem that allows the former to leverage estimates from the latter through an \textit{uncertainty matching} strategy. Using experiments in regression, time-series forecasting, and object localization, we show that our approach achieves significant improvements over existing uncertainty quantification methods, both in terms of model fidelity and calibration error.

Shusen Liu, Di Wang, Dan Maljovec et al.

With the rapid adoption of machine learning techniques for large-scale applications in science and engineering comes the convergence of two grand challenges in visualization. First, the utilization of black box models (e.g., deep neural networks) calls for advanced techniques in exploring and interpreting model behaviors. Second, the rapid growth in computing has produced enormous datasets that require techniques that can handle millions or more samples. Although some solutions to these interpretability challenges have been proposed, they typically do not scale beyond thousands of samples, nor do they provide the high-level intuition scientists are looking for. Here, we present the first scalable solution to explore and analyze high-dimensional functions often encountered in the scientific data analysis pipeline. By combining a new streaming neighborhood graph construction, the corresponding topology computation, and a novel data aggregation scheme, namely topology aware datacubes, we enable interactive exploration of both the topological and the geometric aspect of high-dimensional data. Following two use cases from high-energy-density (HED) physics and computational biology, we demonstrate how these capabilities have led to crucial new insights in both applications.

Bhavya Kailkhura, Jayaraman J. Thiagarajan, Qunwei Li et al.

This paper provides a general framework to study the effect of sampling properties of training data on the generalization error of the learned machine learning (ML) models. Specifically, we propose a new spectral analysis of the generalization error, expressed in terms of the power spectra of the sampling pattern and the function involved. The framework is build in the Euclidean space using Fourier analysis and establishes a connection between some high dimensional geometric objects and optimal spectral form of different state-of-the-art sampling patterns. Subsequently, we estimate the expected error bounds and convergence rate of different state-of-the-art sampling patterns, as the number of samples and dimensions increase. We make several observations about generalization error which are valid irrespective of the approximation scheme (or learning architecture) and training (or optimization) algorithms. Our result also sheds light on ways to formulate design principles for constructing optimal sampling methods for particular problems.

Jayaraman J. Thiagarajan, Rushil Anirudh, Rahul Sridhar et al.

Unsupervised dimension selection is an important problem that seeks to reduce dimensionality of data, while preserving the most useful characteristics. While dimensionality reduction is commonly utilized to construct low-dimensional embeddings, they produce feature spaces that are hard to interpret. Further, in applications such as sensor design, one needs to perform reduction directly in the input domain, instead of constructing transformed spaces. Consequently, dimension selection (DS) aims to solve the combinatorial problem of identifying the top-$k$ dimensions, which is required for effective experiment design, reducing data while keeping it interpretable, and designing better sensing mechanisms. In this paper, we develop a novel approach for DS based on graph signal analysis to measure feature influence. By analyzing synthetic graph signals with a blue noise spectrum, we show that we can measure the importance of each dimension. Using experiments in supervised learning and image masking, we demonstrate the superiority of the proposed approach over existing techniques in capturing crucial characteristics of high dimensional spaces, using only a small subset of the original features.

Jayaraman J. Thiagarajan, Irene Kim, Rushil Anirudh et al.

Techniques for understanding the functioning of complex machine learning models are becoming increasingly popular, not only to improve the validation process, but also to extract new insights about the data via exploratory analysis. Though a large class of such tools currently exists, most assume that predictions are point estimates and use a sensitivity analysis of these estimates to interpret the model. Using lightweight probabilistic networks we show how including prediction uncertainties in the sensitivity analysis leads to: (i) more robust and generalizable models; and (ii) a new approach for model interpretation through uncertainty decomposition. In particular, we introduce a new regularization that takes both the mean and variance of a prediction into account and demonstrate that the resulting networks provide improved generalization to unseen data. Furthermore, we propose a new technique to explain prediction uncertainties through uncertainties in the input domain, thus providing new ways to validate and interpret deep learning models.

Gowtham Muniraju, Bhavya Kailkhura, Jayaraman J. Thiagarajan et al.

Sampling one or more effective solutions from large search spaces is a recurring idea in machine learning, and sequential optimization has become a popular solution. Typical examples include data summarization, sample mining for predictive modeling and hyper-parameter optimization. Existing solutions attempt to adaptively trade-off between global exploration and local exploitation, wherein the initial exploratory sample is critical to their success. While discrepancy-based samples have become the de facto approach for exploration, results from computer graphics suggest that coverage-based designs, e.g. Poisson disk sampling, can be a superior alternative. In order to successfully adopt coverage-based sample designs to ML applications, which were originally developed for 2-d image analysis, we propose fundamental advances by constructing a parameterized family of designs with provably improved coverage characteristics, and by developing algorithms for effective sample synthesis. Using experiments in sample mining and hyper-parameter optimization for supervised learning, we show that our approach consistently outperforms existing exploratory sampling methods in both blind exploration, and sequential search with Bayesian optimization.

Jayaraman J. Thiagarajan, Shusen Liu, Karthikeyan Natesan Ramamurthy et al.

Two-dimensional embeddings remain the dominant approach to visualize high dimensional data. The choice of embeddings ranges from highly non-linear ones, which can capture complex relationships but are difficult to interpret quantitatively, to axis-aligned projections, which are easy to interpret but are limited to bivariate relationships. Linear project can be considered as a compromise between complexity and interpretability, as they allow explicit axes labels, yet provide significantly more degrees of freedom compared to axis-aligned projections. Nevertheless, interpreting the axes directions, which are linear combinations often with many non-trivial components, remains difficult. To address this problem we introduce a structure aware decomposition of (multiple) linear projections into sparse sets of axis aligned projections, which jointly capture all information of the original linear ones. In particular, we use tools from Dempster-Shafer theory to formally define how relevant a given axis aligned project is to explain the neighborhood relations displayed in some linear projection. Furthermore, we introduce a new approach to discover a diverse set of high quality linear projections and show that in practice the information of $k$ linear projections is often jointly encoded in $\sim k$ axis aligned plots. We have integrated these ideas into an interactive visualization system that allows users to jointly browse both linear projections and their axis aligned representatives. Using a number of case studies we show how the resulting plots lead to more intuitive visualizations and new insight.

Bhavya Kailkhura, Jayaraman J. Thiagarajan, Charvi Rastogi et al.

This paper proposes a new approach to construct high quality space-filling sample designs. First, we propose a novel technique to quantify the space-filling property and optimally trade-off uniformity and randomness in sample designs in arbitrary dimensions. Second, we connect the proposed metric (defined in the spatial domain) to the objective measure of the design performance (defined in the spectral domain). This connection serves as an analytic framework for evaluating the qualitative properties of space-filling designs in general. Using the theoretical insights provided by this spatial-spectral analysis, we derive the notion of optimal space-filling designs, which we refer to as space-filling spectral designs. Third, we propose an efficient estimator to evaluate the space-filling properties of sample designs in arbitrary dimensions and use it to develop an optimization framework to generate high quality space-filling designs. Finally, we carry out a detailed performance comparison on two different applications in 2 to 6 dimensions: a) image reconstruction and b) surrogate modeling on several benchmark optimization functions and an inertial confinement fusion (ICF) simulation code. We demonstrate that the propose spectral designs significantly outperform existing approaches especially in high dimensions.

Rushil Anirudh, Jayaraman J. Thiagarajan, Rahul Sridhar et al.

Interpretability has emerged as a crucial aspect of building trust in machine learning systems, aimed at providing insights into the working of complex neural networks that are otherwise opaque to a user. There are a plethora of existing solutions addressing various aspects of interpretability ranging from identifying prototypical samples in a dataset to explaining image predictions or explaining mis-classifications. While all of these diverse techniques address seemingly different aspects of interpretability, we hypothesize that a large family of interepretability tasks are variants of the same central problem which is identifying \emph{relative} change in a model's prediction. This paper introduces MARGIN, a simple yet general approach to address a large set of interpretability tasks MARGIN exploits ideas rooted in graph signal analysis to determine influential nodes in a graph, which are defined as those nodes that maximally describe a function defined on the graph. By carefully defining task-specific graphs and functions, we demonstrate that MARGIN outperforms existing approaches in a number of disparate interpretability challenges.