arXiv subjects

Ponkrshnan Thiagarajan

Publications and source records attributed to Ponkrshnan Thiagarajan.

9 recordsLinked to original sources

arXiv2026

Feature-preserving Latent-EnKF for Data Assimilation of Flows with Shocks

The ensemble Kalman filter (EnKF) is widely adopted for sequential data assimilation, but fails for solutions with discontinuities, such as shocks in compressible flows. For ensembles with uncertainty in discontinuity location, the EnKF analysis can lose physical consistency, which can be viewed through three lenses: (i) bimodal pointwise statistics in the forecast ensemble, (ii) mixed-sign analysis weights in the affine superposition of forecast members, and (iii) spatially distributed Kalman-gain profiles that modify the state around a discontinuity rather than translating it coherently. In order to preserve flow features in the analysis state and, as such, maintain physical consistency, a feature-preserving latent-EnKF is introduced. The proposed method performs the ensemble update in a low-dimensional latent space learned by a coordinate-conditioned auto-decoder. The latent representation retains near-Gaussian ensemble statistics and provides coordinates in which flow features vary coherently across the forecast ensemble. The EnKF updates performed on the latent codes are decoded into coherent changes in the represented flow features, translating shocks through coordinate morphing rather than superposing them at displaced locations. The corresponding Kalman-gain profiles generated by the latent-EnKF exhibit an approximately step-like variation across the discontinuities, allowing the fronts to translate while preserving sharp features and monotonicity. Sod shock-tube, Mach~2 shock-cylinder, and immersed-body shape-inference tests with sparse, noisy observations demonstrate accurate recovery of shocks and contact discontinuities without spurious oscillations.

physics.comp-ph↗

arXiv2026

Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality

Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are essential for accurate learning. Here, we reveal significant redundancies in electronic structure datasets across diverse material systems and attribute them to the low intrinsic dimensionality of the underlying data. We show that even random pruning can substantially reduce dataset size with minimal degradation in predictive accuracy. Moreover, a state-of-the-art coverage-based pruning strategy that samples data across all learning difficulties almost always preserves chemical accuracy and maintains model generalizability while using up to two orders of magnitude less data and reducing training time by a factor of three or more. We further demonstrate that the essential electronic structure information lies on a low-dimensional, non-linear manifold, providing a potential geometric explanation for the observed prunability. These observations are consistent with the predominance of local atomic environments in determining electronic properties, as suggested by nearsightedness arguments, and indicate that large-scale datasets may contain highly overlapping information. Our findings challenge the prevailing assumption that such extensive datasets are necessary for accurate ML-based electronic structure predictions and open a path toward identifying minimal, representative datasets for each material class.

cond-mat.mtrl-sci↗

arXiv2026

Bayesian 3D Steerable CNNs: Enabling Equivariance and Uncertainty Quantification Simultaneously

Steerable convolutional neural networks (Steerable-CNNs) guarantee SE(3)-equivariance by parameterizing kernels as linear combinations of steerable basis functions, but their deterministic nature precludes uncertainty quantification - limiting their use in settings where confidence estimates are essential. We propose a Bayesian Steerable-CNN that places posterior distributions over the basis coefficients, yielding stochastic kernels while preserving equivariance exactly. The loss function of the model is obtained via variational inference and minimized by Bayes-by-Backpropagation. The framework admits a decomposition of predictive uncertainty into epistemic and aleatoric components. Empirically, the model attains competitive classification accuracy alongside an expected calibration error of 0.0263 and outperforms its deterministic counterpart by up to 6.17% under distributional shift induced by additive Gaussian noise. Furthermore, we leverage the model's uncertainty estimates to enhance its performance significantly, achieving a notable gain - approximately 4% higher accuracy across 84% of the test dataset. A statistically significant negative correlation between epistemic uncertainty and prediction error confirms that the learned posterior variance is semantically meaningful. The framework unifies Bayesian uncertainty quantification with the inductive bias of equivariant CNNs.

cs.LG↗

arXiv2026

Electronic structure prediction of medium and high entropy alloys across composition space

We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred, enabling accelerated exploration. A significant challenge is that the number of sampled compositions and descriptors required to accurately predict fields like the electron density increases rapidly with species. To address this, we employ Bayesian Active Learning (AL), which minimizes training data requirements by leveraging uncertainty quantification capabilities of Bayesian Neural Networks. Compared to strategic tessellation of the composition space, Bayesian-AL reduces the number of training data points by a factor of 2.5 for ternary (SiGeSn) and 1.7 for quaternary (CrFeCoNi) systems. We also introduce easy-to-optimize, body-attached-frame descriptors, which respect physical symmetries and maintain approximately the same descriptor-vector size as alloy elements increase. Our ML models demonstrate high accuracy and generalizability in predicting both electron density and energy across composition space.

cond-mat.mtrl-sci↗

arXiv2025

Accelerating Hamiltonian Monte Carlo for Bayesian Inference in Neural Networks and Neural Operators

Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high dimensionality of the network's parameter space and the non-convexity of their posterior distributions. Therefore, various approximation techniques, such as variational inference (VI) or stochastic gradient MCMC, are often employed to infer the posterior distribution of the network parameters. Such approximations introduce inaccuracies in the inferred distributions, resulting in unreliable uncertainty estimates. In this work, we propose a hybrid approach that combines inexpensive VI and accurate HMC methods to efficiently and accurately quantify uncertainties in neural networks and neural operators. The proposed approach leverages an initial VI training on the full network. We examine the influence of individual parameters on the prediction uncertainty, which shows that a large proportion of the parameters do not contribute substantially to uncertainty in the network predictions. This information is then used to significantly reduce the dimension of the parameter space, and HMC is performed only for the subset of network parameters that strongly influence prediction uncertainties. This yields a framework for accelerating the full batch HMC for posterior inference in neural networks. We demonstrate the efficiency and accuracy of the proposed framework on deep neural networks and operator networks, showing that inference can be performed for large networks with tens to hundreds of thousands of parameters. We show that this method can effectively learn surrogates for complex physical systems by modeling the operator that maps from upstream conditions to wall-pressure data on a cone in hypersonic flow.

stat.ML↗

arXiv2024

Jensen-Shannon Divergence Based Novel Loss Functions for Bayesian Neural Networks

Bayesian neural networks (BNNs) are state-of-the-art machine learning methods that can naturally regularize and systematically quantify uncertainties using their stochastic parameters. Kullback-Leibler (KL) divergence-based variational inference used in BNNs suffers from unstable optimization and challenges in approximating light-tailed posteriors due to the unbounded nature of the KL divergence. To resolve these issues, we formulate a novel loss function for BNNs based on a new modification to the generalized Jensen-Shannon (JS) divergence, which is bounded. In addition, we propose a Geometric JS divergence-based loss, which is computationally efficient since it can be evaluated analytically. We found that the JS divergence-based variational inference is intractable, and hence employed a constrained optimization framework to formulate these losses. Our theoretical analysis and empirical experiments on multiple regression and classification data sets suggest that the proposed losses perform better than the KL divergence-based loss, especially when the data sets are noisy or biased. Specifically, there are approximately 5% and 8% improvements in accuracy for a noise-added CIFAR-10 dataset and a regression dataset, respectively. There is about a 13% reduction in false negative predictions of a biased histopathology dataset. In addition, we quantify and compare the uncertainty metrics for the regression and classification tasks.

cs.LG↗

arXiv2024

Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the computational expense of KS-DFT scales cubically with system size which tends to stymie training data generation, making it difficult to develop quantifiably accurate ML models that are applicable across many scales and system configurations. Here, we address this fundamental challenge by employing transfer learning to leverage the multi-scale nature of the training data, while comprehensively sampling system configurations using thermalization. Our ML models are less reliant on heuristics, and being based on Bayesian neural networks, enable uncertainty quantification. We show that our models incur significantly lower data generation costs while allowing confident -- and when verifiable, accurate -- predictions for a wide variety of bulk systems well beyond training, including systems with defects, different alloy compositions, and at unprecedented, multi-million-atom scales. Moreover, such predictions can be carried out using only modest computational resources.

cond-mat.mtrl-sci↗

arXiv2023

Bayesian Calibration and Uncertainty Quantification of a Rate-dependent Cohesive Zone Model for Polymer Interfaces

In the present work, a rate-dependent cohesive zone model for the fracture of polymeric interfaces is presented. Inverse calibration of parameters for such complex models through trial and error is computationally tedious due to the large number of parameters and the high computational cost associated. The obtained parameter values are often non-unique and the calibration inherits higher uncertainty when the available experimental data is limited. To alleviate these difficulties, a Bayesian calibration approach is used for the proposed rate-dependent cohesive zone model in this work. The proposed cohesive zone model accounts for both reversible elastic and irreversible rate-dependent separation sliding deformation at the interface. The viscous dissipation due to the irreversible opening at the interface is modeled using elastic-viscoplastic kinematics that incorporates the effects of strain rate. To quantify the uncertainty associated with the inverse parameter estimation, a modular Bayesian approach is employed to calibrate the unknown model parameters, accounting for the parameter uncertainty of the cohesive zone model. Further, to quantify the model uncertainties, such as incorrect assumptions or missing physics, a discrepancy function is introduced and it is approximated as a Gaussian process. The improvement in the model predictions following the introduction of a discrepancy function is demonstrated justifying the need for a discrepancy term. Finally, the overall uncertainty of the model is quantified in a predictive setting and the results are provided as confidence intervals. A sensitivity analysis is also performed to understand the effect of the variability of the inputs on the nature of the output.

cs.CE↗

arXiv2021

Explanation and Use of Uncertainty Quantified by Bayesian Neural Network Classifiers for Breast Histopathology Images

Despite the promise of Convolutional neural network (CNN) based classification models for histopathological images, it is infeasible to quantify its uncertainties. Moreover, CNNs may suffer from overfitting when the data is biased. We show that Bayesian-CNN can overcome these limitations by regularizing automatically and by quantifying the uncertainty. We have developed a novel technique to utilize the uncertainties provided by the Bayesian-CNN that significantly improves the performance on a large fraction of the test data (about 6% improvement in accuracy on 77% of test data). Further, we provide a novel explanation for the uncertainty by projecting the data into a low dimensional space through a nonlinear dimensionality reduction technique. This dimensionality reduction enables interpretation of the test data through visualization and reveals the structure of the data in a low dimensional feature space. We show that the Bayesian-CNN can perform much better than the state-of-the-art transfer learning CNN (TL-CNN) by reducing the false negative and false positive by 11% and 7.7% respectively for the present data set. It achieves this performance with only 1.86 million parameters as compared to 134.33 million for TL-CNN. Besides, we modify the Bayesian-CNN by introducing a stochastic adaptive activation function. The modified Bayesian-CNN performs slightly better than Bayesian-CNN on all performance metrics and significantly reduces the number of false negatives and false positives (3% reduction for both). We also show that these results are statistically significant by performing McNemar's statistical significance test. This work shows the advantages of Bayesian-CNN against the state-of-the-art, explains and utilizes the uncertainties for histopathological images. It should find applications in various medical image classifications.

cs.CV↗