Krishnan Raghavan

Romit Maulik, Romain Egele, Krishnan Raghavan et al.

Classical problems in computational physics such as data-driven forecasting and signal reconstruction from sparse sensors have recently seen an explosion in deep neural network (DNN) based algorithmic approaches. However, most DNN models do not provide uncertainty estimates, which are crucial for establishing the trustworthiness of these techniques in downstream decision making tasks and scenarios. In recent years, ensemble-based methods have achieved significant success for the uncertainty quantification in DNNs on a number of benchmark problems. However, their performance on real-world applications remains under-explored. In this work, we present an automated approach to DNN discovery and demonstrate how this may also be utilized for ensemble-based uncertainty quantification. Specifically, we propose the use of a scalable neural and hyperparameter architecture search for discovering an ensemble of DNN models for complex dynamical systems. We highlight how the proposed method not only discovers high-performing neural network ensembles for our tasks, but also quantifies uncertainty seamlessly. This is achieved by using genetic algorithms and Bayesian optimization for sampling the search space of neural network architectures and hyperparameters. Subsequently, a model selection approach is used to identify candidate models for an ensemble set construction. Afterwards, a variance decomposition approach is used to estimate the uncertainty of the predictions from the ensemble. We demonstrate the feasibility of this framework for two tasks - forecasting from historical data and flow reconstruction from sparse sensors for the sea-surface temperature. We demonstrate superior performance from the ensemble in contrast with individual high-performing models and other benchmarks.

Hongwei Jin, George Papadimitriou, Krishnan Raghavan et al.

Anomaly detection in computational workflows is critical for ensuring system reliability and security. However, traditional rule-based methods struggle to detect novel anomalies. This paper leverages large language models (LLMs) for workflow anomaly detection by exploiting their ability to learn complex data patterns. Two approaches are investigated: 1) supervised fine-tuning (SFT), where pre-trained LLMs are fine-tuned on labeled data for sentence classification to identify anomalies, and 2) in-context learning (ICL) where prompts containing task descriptions and examples guide LLMs in few-shot anomaly detection without fine-tuning. The paper evaluates the performance, efficiency, generalization of SFT models, and explores zero-shot and few-shot ICL prompts and interpretability enhancement via chain-of-thought prompting. Experiments across multiple workflow datasets demonstrate the promising potential of LLMs for effective anomaly detection in complex executions.

Hongwei Jin, Krishnan Raghavan, George Papadimitriou et al.

Anomaly detection is the task of identifying abnormal behavior of a system. Anomaly detection in computational workflows is of special interest because of its wide implications in various domains such as cybersecurity, finance, and social networks. However, anomaly detection in computational workflows~(often modeled as graphs) is a relatively unexplored problem and poses distinct challenges. For instance, when anomaly detection is performed on graph data, the complex interdependency of nodes and edges, the heterogeneity of node attributes, and edge types must be accounted for. Although the use of graph neural networks can help capture complex inter-dependencies, the scarcity of labeled anomalous examples from workflow executions is still a significant challenge. To address this problem, we introduce an autoencoder-driven self-supervised learning~(SSL) approach that learns a summary statistic from unlabeled workflow data and estimates the normal behavior of the computational workflow in the latent space. In this approach, we combine generative and contrastive learning objectives to detect outliers in the summary statistics. We demonstrate that by estimating the distribution of normal behavior in the latent space, we can outperform state-of-the-art anomaly detection methods on our benchmark datasets.

Fateme Maleki, Krishnan Raghavan, Farzad Yousefian

Federated learning (FL) is a communication-efficient collaborative learning framework that enables model training across multiple agents with private local datasets. While the benefits of FL in improving global model performance are well established, individual agents may behave strategically, balancing the learning payoff against the cost of contributing their local data. Motivated by the need for FL frameworks that successfully retain participating agents, we propose an incentive-aware federated averaging method in which, at each communication round, clients transmit both their local model parameters and their updated training dataset sizes to the server. The dataset sizes are dynamically adjusted via a Nash equilibrium (NE)-seeking update rule that captures strategic data participation. We analyze the proposed method under convex and nonconvex global objective settings and establish performance guarantees for the resulting incentive-aware FL algorithm. Numerical experiments on the MNIST and CIFAR-10 datasets demonstrate that agents achieve competitive global model performance while converging to stable data participation strategies.

Chih-Hsuan Yang, Tanwi Mallick, Le Chen et al.

Large Language Models (LLMs) in multi-agent systems (MAS) have shown promise for complex tasks, yet current training methods lack principled ways to connect system-level evaluation with agent-level and message-level learning. We propose a theoretical framework that unifies cooperative game-theoretic attribution with process reward modeling to transform system evaluation into agent credit and then into response-level signals. Unlike prior approaches that rely only on attribution (e.g., Shapley) or step-level labels (e.g., PRM), our method produces local, signed, and credit-conserving signals. In success cases, Shapley-based credit assignment fairly allocates outcomes across agents and is refined into per-message rewards that promote cooperation while discouraging redundancy or sabotage. In failure cases, first-error localization yields repair-aware preferences that penalize harmful steps while rewarding corrective attempts. The resulting signals are bounded, cooperative, and directly compatible with reinforcement-based or preference-based post-training, providing a unified and auditable pathway from global evaluation to local supervision in LLM multi-agent training. Our contribution is conceptual: we present a theoretical foundation and training signals, leaving empirical validation for future work.

Komal Thareja, Krishnan Raghavan, Anirban Mandal et al.

Distributed scientific workflows increasingly span heterogeneous compute clusters, edge resources, and geo-distributed data repositories. In these environments, a centralized orchestrator is an architectural bottleneck -- introducing a single point of failure, limiting scalability, and constraining adaptability to changing resource availability or failures. Decentralized multi-agent coordination offers a compelling alternative: autonomous agents representing distributed resources collaboratively negotiate workload assignment (e.g., job selection) through peer-to-peer consensus, making decisions based on local compute capacity, data locality, and network conditions. However, scaling such systems for production workloads requires addressing challenges in coordination, resilience, and data-aware optimization. This work presents SWARM+, which builds on our prior work that demonstrated the feasibility of multi-agent decentralized consensus for distributed job selection. SWARM+ addresses three main problems: scalability of consensus for large numbers of agents, resilience of workload management under agent failure, and efficiency of job scheduling for highly distributed resources and data-intensive workloads. For each problem, we propose novel algorithms and evaluate them in the distributed FABRIC testbed. The results show that SWARM+ (a) scales to 1000 distributed agents with nearly equal workload distribution across the hierarchy levels and reduced coordination overhead due to hierarchical consensus, (b) is resilient to agent failures, maintaining >99% job completion rate under single agent failure, and demonstrating graceful system degradation, with at most 7.5% impact under 50% agent failures, and (c) achieves 97-98% improvement over baseline SWARM for both selection time and scheduling latency metrics.

Jan Hückelheim, Tadbhagya Kumar, Krishnan Raghavan et al.

Computational Fluid Dynamics (CFD) is used in the design and optimization of gas turbines and many other industrial/ scientific applications. However, the practical use is often limited by the high computational cost, and the accurate resolution of near-wall flow is a significant contributor to this cost. Machine learning (ML) and other data-driven methods can complement existing wall models. Nevertheless, training these models is bottlenecked by the large computational effort and memory footprint demanded by back-propagation. Recent work has presented alternatives for computing gradients of neural networks where a separate forward and backward sweep is not needed and storage of intermediate results between sweeps is not required because an unbiased estimator for the gradient is computed in a single forward sweep. In this paper, we discuss the application of this approach for training a subgrid wall model that could potentially be used as a surrogate in wall-bounded flow CFD simulations to reduce the computational overhead while preserving predictive accuracy.

Yijiang Li, Emon Dey, Zilinghan Li et al.

Federated learning (FL) across multiple HPC facilities faces stochastic admission delays from batch schedulers that dominate wall-clock time. Synchronous FL suffers from severe stragglers, while asynchronous FL accumulates stale updates when queues spike. We propose FedQueue, a queue-aware FL protocol that incorporates scheduler delays directly into training and aggregation, which (i) predicts per-facility queue delays online to budget local work, (ii) applies cutoff-based admission that buffers late arrivals to bound staleness, and (iii) performs staleness-aware aggregation to stabilize heterogeneous local workloads. We prove the convergence for non-convex objectives at rate $\mathcal{O}(1/\sqrt{R})$ under bounded staleness, and show that the admission controls yield bounded staleness with high probability under queue-prediction error. Real-world cross-facility deployment of FedQueue shows 20.5% improvement over baseline algorithms. Controlled queue simulations demonstrate robust improvement over the baselines; in particular, about 34% reduction in time to reach a target accuracy level under high queue variance and non-IID partitions.

Allyson Hahn, Krishnan Raghavan

Continual learning is a challenge for models with static architecture, as they fail to adapt to when data distributions evolve across tasks. We introduce a mathematical framework that jointly models architecture and weights in a Sobolev space, enabling a rigorous investigation into the role of neural network architecture in continual learning and its effect on the forgetting loss. We derive necessary conditions for the continual learning solution and prove that learning only model weights is insufficient to mitigate catastrophic forgetting under distribution shifts. Consequently, we prove that by learning the architecture and weights simultaneously at each task, we can reduce catastrophic forgetting. To learn weights and architecture simultaneously, we formulate continual learning as a bilevel optimization problem: the upper level selects an optimal architecture for a given task, while the lower level computes optimal weights via dynamic programming over all tasks. To solve the upper level problem, we introduce a derivative-free direct search algorithm to determine the optimal architecture. Once found, we must transfer knowledge from the current architecture to the optimal one. However, the optimal architecture will result in a weights parameter space different from the current architecture (i.e., dimensions of weights matrices will not match). To bridge the dimensionality gap, we develop a low-rank transfer mechanism to map knowledge across architectures of mismatched dimensions. Empirical studies across regression and classification problems, including feedforward, convolutional, and graph neural networks, demonstrate that learning the optimal architecture and weights simultaneously yields substantially improved performance (up to two orders of magnitude), reduced forgetting, and enhanced robustness to noise compared with static architecture approaches.

Karen Medlin, Sven Leyffer, Krishnan Raghavan

Data rebalancing techniques, including oversampling and undersampling, are a common approach to addressing the challenges of imbalanced data. To tackle unresolved problems related to both oversampling and undersampling, we propose a new undersampling approach that: (i) avoids the pitfalls of noise and overlap caused by synthetic data and (ii) avoids the pitfall of under-fitting caused by random undersampling. Instead of undersampling majority data randomly, our method undersamples datapoints based on their ability to improve model loss. Using improved model loss as a proxy measurement for classification performance, our technique assesses a datapoint's impact on loss and rejects those unable to improve it. In so doing, our approach rejects majority datapoints redundant to datapoints already accepted and, thereby, finds an optimal subset of majority training data for classification. The accept/reject component of our algorithm is motivated by a bilevel optimization problem uniquely formulated to identify the optimal training set we seek. Experimental results show our proposed technique with F1 scores up to 10% higher than state-of-the-art methods.

Supriyo Chakraborty, Krishnan Raghavan

The stability-plasticity dilemma, closely related to a neural network's (NN) capacity-its ability to represent tasks-is a fundamental challenge in continual learning (CL). Within this context, we introduce CL's effective model capacity (CLEMC) that characterizes the dynamic behavior of the stability-plasticity balance point. We develop a difference equation to model the evolution of the interplay between the NN, task data, and optimization procedure. We then leverage CLEMC to demonstrate that the effective capacity-and, by extension, the stability-plasticity balance point is inherently non-stationary. We show that regardless of the NN architecture or optimization method, a NN's ability to represent new tasks diminishes when incoming task distributions differ from previous ones. We conduct extensive experiments to support our theoretical findings, spanning a range of architectures-from small feedforward network and convolutional networks to medium-sized graph neural networks and transformer-based large language models with millions of parameters.

Karen Medlin, Sven Leyffer, Krishnan Raghavan

Two-class classification problems are often characterized by an imbalance between the number of majority and minority datapoints resulting in poor classification of the minority class in particular. Traditional approaches, such as reweighting the loss function or naïve resampling, risk overfitting and subsequently fail to improve classification because they do not consider the diversity between majority and minority datasets. Such consideration is infeasible because there is no metric that can measure the impact of imbalance on the model. To obviate these challenges, we make two key contributions. First, we introduce MOODS~(Multi-Objective Optimization for Data Sampling), a novel multi-objective bilevel optimization framework that guides both synthetic oversampling and majority undersampling. Second, we introduce a validation metric -- `$ε/ δ$ non-overlapping diversification metric' -- that quantifies the goodness of a sampling method towards model performance. With this metric we experimentally demonstrate state-of-the-art performance with improvement in diversity driving a $1-15 \%$ increase in $F1$ scores.

Krishnan Raghavan, Prasanna Balaprakash

Continual learning~(CL) is a field concerned with learning a series of inter-related task with the tasks typically defined in the sense of either regression or classification. In recent years, CL has been studied extensively when these tasks are defined using Euclidean data -- data, such as images, that can be described by a set of vectors in an n-dimensional real space. However, the literature is quite sparse, when the data corresponding to a CL task is nonEuclidean -- data , such as graphs, point clouds or manifold, where the notion of similarity in the sense of Euclidean metric does not hold. For instance, a graph is described by a tuple of vertices and edges and similarities between two graphs is not well defined through a Euclidean metric. Due to this fundamental nature of the data, developing CL for nonEuclidean data presents several theoretical and methodological challenges. In particular, CL for graphs requires explicit modelling of nonstationary behavior of vertices and edges and their effects on the learning problem. Therefore, in this work, we develop a adaptive dynamic programming viewpoint for CL with graphs. In this work, we formulate a two-player sequential game between the act of learning new tasks~(generalization) and remembering previously learned tasks~(forgetting). We prove mathematically the existence of a solution to the game and demonstrate convergence to the solution of the game. Finally, we demonstrate the efficacy of our method on a number of graph benchmarks with a comprehensive ablation study while establishing state-of-the-art performance.

Krishnan Raghavan, Vignesh Narayanan, Jagannathan Sarangapani

In this paper, we address two key challenges in deep reinforcement learning setting, sample inefficiency and slow learning, with a dual NN-driven learning approach. In the proposed approach, we use two deep NNs with independent initialization to robustly approximate the action-value function in the presence of image inputs. In particular, we develop a temporal difference (TD) error-driven learning approach, where we introduce a set of linear transformations of the TD error to directly update the parameters of each layer in the deep NN. We demonstrate theoretically that the cost minimized by the error-driven learning (EDL) regime is an approximation of the empirical cost and the approximation error reduces as learning progresses, irrespective of the size of the network. Using simulation analysis, we show that the proposed methods enables faster learning and convergence and requires reduced buffer size (thereby increasing the sample efficiency).

Krishnan Raghavan, Vignesh Narayanan, Jagannathan Saraangapani

Learning to control complex systems using non-traditional feedback, e.g., in the form of snapshot images, is an important task encountered in diverse domains such as robotics, neuroscience, and biology (cellular systems). In this paper, we present a two neural-network (NN)-based feedback control framework to design control policies for systems that generate feedback in the form of images. In particular, we develop a deep $Q$-network (DQN)-driven learning control strategy to synthesize a sequence of control inputs from snapshot images that encode the information pertaining to the current state and control action of the system. Further, to train the networks we employ a direct error-driven learning (EDL) approach that utilizes a set of linear transformations of the NN training error to update the NN weights in each layer. We verify the efficacy of the proposed control strategy using numerical examples.

Romain Egele, Romit Maulik, Krishnan Raghavan et al.

Deep neural networks are powerful predictors for a variety of tasks. However, they do not capture uncertainty directly. Using neural network ensembles to quantify uncertainty is competitive with approaches based on Bayesian neural networks while benefiting from better computational scalability. However, building ensembles of neural networks is a challenging task because, in addition to choosing the right neural architecture or hyperparameters for each member of the ensemble, there is an added cost of training each model. We propose AutoDEUQ, an automated approach for generating an ensemble of deep neural networks. Our approach leverages joint neural architecture and hyperparameter search to generate ensembles. We use the law of total variance to decompose the predictive variance of deep ensembles into aleatoric (data) and epistemic (model) uncertainties. We show that AutoDEUQ outperforms probabilistic backpropagation, Monte Carlo dropout, deep ensemble, distribution-free ensembles, and hyper ensemble methods on a number of regression benchmarks.

Krishnan Raghavan, Prasanna Balaprakash

We formulate the continual learning (CL) problem via dynamic programming and model the trade-off between catastrophic forgetting and generalization as a two-player sequential game. In this approach, player 1 maximizes the cost due to lack of generalization whereas player 2 minimizes the cost due to catastrophic forgetting. We show theoretically that a balance point between the two players exists for each task and that this point is stable (once the balance is achieved, the two players stay at the balance point). Next, we introduce balanced continual learning (BCL), which is designed to attain balance between generalization and forgetting and empirically demonstrate that BCL is comparable to or better than the state of the art.