Avik Roy

E. A. Huerta, Ben Blaiszik, L. Catherine Brinson et al.

A foundational set of findable, accessible, interoperable, and reusable (FAIR) principles were proposed in 2016 as prerequisites for proper data management and stewardship, with the goal of enabling the reusability of scholarly data. The principles were also meant to apply to other digital assets, at a high level, and over time, the FAIR guiding principles have been re-interpreted or extended to include the software, tools, algorithms, and workflows that produce data. FAIR principles are now being adapted in the context of AI models and datasets. Here, we present the perspectives, vision, and experiences of researchers from different countries, disciplines, and backgrounds who are leading the definition and adoption of FAIR principles in their communities of practice, and discuss outcomes that may result from pursuing and incentivizing FAIR AI research. The material for this report builds on the FAIR for AI Workshop held at Argonne National Laboratory on June 7, 2022.

Javier Duarte, Haoyang Li, Avik Roy et al.

The findable, accessible, interoperable, and reusable (FAIR) data principles provide a framework for examining, evaluating, and improving how data is shared to facilitate scientific discovery. Generalizing these principles to research software and other digital products is an active area of research. Machine learning (ML) models -- algorithms that have been trained on data without being explicitly programmed -- and more generally, artificial intelligence (AI) models, are an important target for this because of the ever-increasing pace with which AI is transforming scientific domains, such as experimental high energy physics (HEP). In this paper, we propose a practical definition of FAIR principles for AI models in HEP and describe a template for the application of these principles. We demonstrate the template's use with an example AI model applied to HEP, in which a graph neural network is used to identify Higgs bosons decaying to two bottom quarks. We report on the robustness of this FAIR AI model, its portability across hardware architectures and software frameworks, and its interpretability.

Ayush Khot, Mark S. Neubauer, Avik Roy

Recent developments in the methods of explainable AI (XAI) allow researchers to explore the inner workings of deep neural networks (DNNs), revealing crucial information about input-output relationships and realizing how data connects with machine learning models. In this paper we explore interpretability of DNN models designed to identify jets coming from top quark decay in high energy proton-proton collisions at the Large Hadron Collider (LHC). We review a subset of existing top tagger models and explore different quantitative methods to identify which features play the most important roles in identifying the top jets. We also investigate how and why feature importance varies across different XAI metrics, how correlations among features impact their explainability, and how latent space representations encode information as well as correlate with physically meaningful quantities. Our studies uncover some major pitfalls of existing XAI methods and illustrate how they can be overcome to obtain consistent and meaningful interpretation of these models. We additionally illustrate the activity of hidden layers as Neural Activation Pattern (NAP) diagrams and demonstrate how they can be used to understand how DNNs relay information across the layers and how this understanding can help to make such models significantly simpler by allowing effective model reoptimization and hyperparameter tuning. These studies not only facilitate a methodological approach to interpreting models but also unveil new insights about what these models learn. Incorporating these observations into augmented model design, we propose the Particle Flow Interaction Network (PFIN) model and demonstrate how interpretability-inspired model augmentation can improve top tagging performance.

Mark S. Neubauer, Avik Roy

Neural Networks are ubiquitous in high energy physics research. However, these highly nonlinear parameterized functions are treated as \textit{black boxes}- whose inner workings to convey information and build the desired input-output relationship are often intractable. Explainable AI (xAI) methods can be useful in determining a neural model's relationship with data toward making it \textit{interpretable} by establishing a quantitative and tractable relationship between the input and the model's output. In this letter of interest, we explore the potential of using xAI methods in the context of problems in high energy physics.

Gabriele Benelli, Thomas Y. Chen, Javier Duarte et al.

The growing role of data science (DS) and machine learning (ML) in high-energy physics (HEP) is well established and pertinent given the complex detectors, large data, sets and sophisticated analyses at the heart of HEP research. Moreover, exploiting symmetries inherent in physics data have inspired physics-informed ML as a vibrant sub-field of computer science research. HEP researchers benefit greatly from materials widely available materials for use in education, training and workforce development. They are also contributing to these materials and providing software to DS/ML-related fields. Increasingly, physics departments are offering courses at the intersection of DS, ML and physics, often using curricula developed by HEP researchers and involving open software and data used in HEP. In this white paper, we explore synergies between HEP research and DS/ML education, discuss opportunities and challenges at this intersection, and propose community activities that will be mutually beneficial.

Ayush Khot, Xiwei Wang, Avik Roy et al.

Current methods commonly used for uncertainty quantification (UQ) in deep learning (DL) models utilize Bayesian methods which are computationally expensive and time-consuming. In this paper, we provide a detailed study of UQ based on evidential deep learning (EDL) for deep neural network models designed to identify jets in high energy proton-proton collisions at the Large Hadron Collider and explore its utility in anomaly detection. EDL is a DL approach that treats learning as an evidence acquisition process designed to provide confidence (or epistemic uncertainty) about test data. Using publicly available datasets for jet classification benchmarking, we explore hyperparameter optimizations for EDL applied to the challenge of UQ for jet identification. We also investigate how the uncertainty is distributed for each jet class, how this method can be implemented for the detection of anomalies, how the uncertainty compares with Bayesian ensemble methods, and how the uncertainty maps onto latent spaces for the models. Our studies uncover some pitfalls of EDL applied to anomaly detection and a more effective way to quantify uncertainty from EDL as compared with the foundational EDL setup. These studies illustrate a methodological approach to interpreting EDL in jet classification models, providing new insights on how EDL quantifies uncertainty and detects out-of-distribution data which may lead to improved EDL methods for DL models applied to classification tasks.

Chandrajit Bajaj, Luke McLennan, Timothy Andeen et al.

Physics-informed Neural Networks (PINNs) have been shown to be effective in solving partial differential equations by capturing the physics induced constraints as a part of the training loss function. This paper shows that a PINN can be sensitive to errors in training data and overfit itself in dynamically propagating these errors over the domain of the solution of the PDE. It also shows how physical regularizations based on continuity criteria and conservation laws fail to address this issue and rather introduce problems of their own causing the deep network to converge to a physics-obeying local minimum instead of the global minimum. We introduce Gaussian Process (GP) based smoothing that recovers the performance of a PINN and promises a robust architecture against noise/errors in measurements. Additionally, we illustrate an inexpensive method of quantifying the evolution of uncertainty based on the variance estimation of GPs on boundary data. Robust PINN performance is also shown to be achievable by choice of sparse sets of inducing points based on sparsely induced GPs. We demonstrate the performance of our proposed methods and compare the results from existing benchmark models in literature for time-dependent Schrödinger and Burgers' equations.

Chandrajit Bajaj, Avik Roy, Haoran Zhang

Variational Autoencoders (VAEs) have been shown to be remarkably effective in recovering model latent spaces for several computer vision tasks. However, currently trained VAEs, for a number of reasons, seem to fall short in learning invariant and equivariant clusters in latent space. Our work focuses on providing solutions to this problem and presents an approach to disentangle equivariance feature maps in a Lie group manifold by enforcing deep, group-invariant learning. Simultaneously implementing a novel separation of semantic and equivariant variables of the latent space representation, we formulate a modified Evidence Lower BOund (ELBO) by using a mixture model pdf like Gaussian mixtures for invariant cluster embeddings that allows superior unsupervised variational clustering. Our experiments show that this model effectively learns to disentangle the invariant and equivariant representations with significant improvements in the learning rate and an observably superior image recognition and canonical state reconstruction compared to the currently best deep learning models.