arXiv subjects

Jayadeva

Publications and source records attributed to Jayadeva.

At least 19 recordsLinked to original sources

arXiv2026

All you need is SAMPAT

The current state of the art in AI/ML rests on deep neural architectures, which, in general, suffer from a lack of interpretability. Interpretability is crucial to gleaning insights while analyzing experimental data, where quantitative predictions may not be adequate for a scientist. We present a three layer neural architecture, SAMPAT (Smooth Approximation via Multivariate Polynomials and Analytic Transformations), that can provably learn a continuous, everywhere differentiable function, that can approximate any smooth function arbitrarily closely. SAMPAT's approximant can be expressed as a closed and compact algebraic, analytic expression, providing complete interpretability. Experiments on synthetic and benchmark datasets indicate that SAMPAT yields competitive performance with simpler representations. For many tasks, a two layer SAMPAT suffices. By imposing restrictions on the connectivity between neurons, SAMPAT may be used to provide a range of approximants, including regular and trigonometric polynomials, rational expressions, Gaussians, mixtures of Gaussians, as well as arbitrary combinations of the same; without restrictions, it learns a suitable structure. SAMPAT may be used to factorize polynomials and model nonlinear systems. With the addition of skip connections, a 4 to 6 layer SAMPAT is adequate to represent a substantive range of methods widely used in AI/ML, allowing the choice of a model's family, not just its parameters, to also be optimized as part of the learning process.

cs.LG↗

arXiv2025

On the Equivalence of Regression and Classification

A formal link between regression and classification has been tenuous. Even though the margin maximization term $\|w\|$ is used in support vector regression, it has at best been justified as a regularizer. We show that a regression problem with $M$ samples lying on a hyperplane has a one-to-one equivalence with a linearly separable classification task with $2M$ samples. We show that margin maximization on the equivalent classification task leads to a different regression formulation than traditionally used. Using the equivalence, we demonstrate a ``regressability'' measure, that can be used to estimate the difficulty of regressing a dataset, without needing to first learn a model for it. We use the equivalence to train neural networks to learn a linearizing map, that transforms input variables into a space where a linear regressor is adequate.

cs.LG↗

arXiv2025

GraphFLEx: Structure Learning Framework for Large Expanding Graphs

Graph structure learning is a core problem in graph-based machine learning, essential for uncovering latent relationships and ensuring model interpretability. However, most existing approaches are ill-suited for large-scale and dynamically evolving graphs, as they often require complete re-learning of the structure upon the arrival of new nodes and incur substantial computational and memory costs. In this work, we propose GraphFLEx: a unified and scalable framework for Graph Structure Learning in Large and Expanding Graphs. GraphFLEx mitigates the scalability bottlenecks by restricting edge formation to structurally relevant subsets of nodes identified through a combination of clustering and coarsening techniques. This dramatically reduces the search space and enables efficient, incremental graph updates. The framework supports 48 flexible configurations by integrating diverse choices of learning paradigms, coarsening strategies, and clustering methods, making it adaptable to a wide range of graph settings and learning objectives. Extensive experiments across 26 diverse datasets and Graph Neural Network architectures demonstrate that GraphFLEx achieves state-of-the-art performance with significantly improved scalability.

cs.LG↗

arXiv2025

AH-UGC: Adaptive and Heterogeneous-Universal Graph Coarsening

$\textbf{Graph Coarsening (GC)}$ is a prominent graph reduction technique that compresses large graphs to enable efficient learning and inference. However, existing GC methods generate only one coarsened graph per run and must recompute from scratch for each new coarsening ratio, resulting in unnecessary overhead. Moreover, most prior approaches are tailored to $\textit{homogeneous}$ graphs and fail to accommodate the semantic constraints of $\textit{heterogeneous}$ graphs, which comprise multiple node and edge types. To overcome these limitations, we introduce a novel framework that combines Locality Sensitive Hashing (LSH) with Consistent Hashing to enable $\textit{adaptive graph coarsening}$. Leveraging hashing techniques, our method is inherently fast and scalable. For heterogeneous graphs, we propose a $\textit{type isolated coarsening}$ strategy that ensures semantic consistency by restricting merges to nodes of the same type. Our approach is the first unified framework to support both adaptive and heterogeneous coarsening. Extensive evaluations on 23 real-world datasets including homophilic, heterophilic, homogeneous, and heterogeneous graphs demonstrate that our method achieves superior scalability while preserving the structural and semantic integrity of the original graph.

cs.SI↗

arXiv2023

No prejudice! Fair Federated Graph Neural Networks for Personalized Recommendation

Ensuring fairness in Recommendation Systems (RSs) across demographic groups is critical due to the increased integration of RSs in applications such as personalized healthcare, finance, and e-commerce. Graph-based RSs play a crucial role in capturing intricate higher-order interactions among entities. However, integrating these graph models into the Federated Learning (FL) paradigm with fairness constraints poses formidable challenges as this requires access to the entire interaction graph and sensitive user information (such as gender, age, etc.) at the central server. This paper addresses the pervasive issue of inherent bias within RSs for different demographic groups without compromising the privacy of sensitive user attributes in FL environment with the graph-based model. To address the group bias, we propose F2PGNN (Fair Federated Personalized Graph Neural Network), a novel framework that leverages the power of Personalized Graph Neural Network (GNN) coupled with fairness considerations. Additionally, we use differential privacy techniques to fortify privacy protection. Experimental evaluation on three publicly available datasets showcases the efficacy of F2PGNN in mitigating group unfairness by 47% - 99% compared to the state-of-the-art while preserving privacy and maintaining the utility. The results validate the significance of our framework in achieving equitable and personalized recommendations using GNN within the FL landscape.

cs.IR↗

arXiv2023

MaScQA: A Question Answering Dataset for Investigating Materials Science Knowledge of Large Language Models

Information extraction and textual comprehension from materials literature are vital for developing an exhaustive knowledge base that enables accelerated materials discovery. Language models have demonstrated their capability to answer domain-specific questions and retrieve information from knowledge bases. However, there are no benchmark datasets in the materials domain that can evaluate the understanding of the key concepts by these language models. In this work, we curate a dataset of 650 challenging questions from the materials domain that require the knowledge and skills of a materials student who has cleared their undergraduate degree. We classify these questions based on their structure and the materials science domain-based subcategories. Further, we evaluate the performance of GPT-3.5 and GPT-4 models on solving these questions via zero-shot and chain of thought prompting. It is observed that GPT-4 gives the best performance (~62% accuracy) as compared to GPT-3.5. Interestingly, in contrast to the general observation, no significant improvement in accuracy is observed with the chain of thought prompting. To evaluate the limitations, we performed an error analysis, which revealed conceptual errors (~64%) as the major contributor compared to computational errors (~36%) towards the reduced performance of LLMs. We hope that the dataset and analysis performed in this work will promote further research in developing better materials science domain-specific LLMs and strategies for information extraction.

cs.CL↗

arXiv2023

Discovering Symbolic Laws Directly from Trajectories with Hamiltonian Graph Neural Networks

The time evolution of physical systems is described by differential equations, which depend on abstract quantities like energy and force. Traditionally, these quantities are derived as functionals based on observables such as positions and velocities. Discovering these governing symbolic laws is the key to comprehending the interactions in nature. Here, we present a Hamiltonian graph neural network (HGNN), a physics-enforced GNN that learns the dynamics of systems directly from their trajectory. We demonstrate the performance of HGNN on n-springs, n-pendulums, gravitational systems, and binary Lennard Jones systems; HGNN learns the dynamics in excellent agreement with the ground truth from small amounts of data. We also evaluate the ability of HGNN to generalize to larger system sizes, and to hybrid spring-pendulum system that is a combination of two original systems (spring and pendulum) on which the models are trained independently. Finally, employing symbolic regression on the learned HGNN, we infer the underlying equations relating the energy functionals, even for complex systems such as the binary Lennard-Jones liquid. Our framework facilitates the interpretable discovery of interaction laws directly from physical system trajectories. Furthermore, this approach can be extended to other systems with topology-dependent dynamics, such as cells, polydisperse gels, or deformable bodies.

cs.LG↗

arXiv2023

Graph Neural Stochastic Differential Equations for Learning Brownian Dynamics

Neural networks (NNs) that exploit strong inductive biases based on physical laws and symmetries have shown remarkable success in learning the dynamics of physical systems directly from their trajectory. However, these works focus only on the systems that follow deterministic dynamics, for instance, Newtonian or Hamiltonian dynamics. Here, we propose a framework, namely Brownian graph neural networks (BROGNET), combining stochastic differential equations (SDEs) and GNNs to learn Brownian dynamics directly from the trajectory. We theoretically show that BROGNET conserves the linear momentum of the system, which in turn, provides superior performance on learning dynamics as revealed empirically. We demonstrate this approach on several systems, namely, linear spring, linear spring with binary particle types, and non-linear spring systems, all following Brownian dynamics at finite temperatures. We show that BROGNET significantly outperforms proposed baselines across all the benchmarked Brownian systems. In addition, we demonstrate zero-shot generalizability of BROGNET to simulate unseen system sizes that are two orders of magnitude larger and to different temperatures than those used during training. Altogether, our study contributes to advancing the understanding of the intricate dynamics of Brownian motion and demonstrates the effectiveness of graph neural networks in modeling such complex systems.

cs.LG↗

arXiv2022

Cementron: Machine Learning the Constituent Phases in Cement Clinker from Optical Images

Cement is the most used construction material. The performance of cement hydrate depends on the constituent phases, viz. alite, belite, aluminate, and ferrites present in the cement clinker, both qualitatively and quantitatively. Traditionally, clinker phases are analyzed from optical images relying on a domain expert and simple image processing techniques. However, the non-uniformity of the images, variations in the geometry and size of the phases, and variabilities in the experimental approaches and imaging methods make it challenging to obtain the phases. Here, we present a machine learning (ML) approach to detect clinker microstructure phases automatically. To this extent, we create the first annotated dataset of cement clinker by segmenting alite and belite particles. Further, we use supervised ML methods to train models for identifying alite and belite regions. Specifically, we finetune the image detection and segmentation model Detectron-2 on the cement microstructure to develop a model for detecting the cement phases, namely, Cementron. We demonstrate that Cementron, trained only on literature data, works remarkably well on new images obtained from our experiments, demonstrating its generalizability. We make Cementron available for public use.

cs.CV↗

arXiv2022

Predicting Oxide Glass Properties with Low Complexity Neural Network and Physical and Chemical Descriptors

Due to their disordered structure, glasses present a unique challenge in predicting the composition-property relationships. Recently, several attempts have been made to predict the glass properties using machine learning techniques. However, these techniques have the limitations, namely, (i) predictions are limited to the components that are present in the original dataset, and (ii) predictions towards the extreme values of the properties, important regions for new materials discovery, are not very reliable due to the sparse datapoints in this region. To address these challenges, here we present a low complexity neural network (LCNN) that provides improved performance in predicting the properties of oxide glasses. In addition, we combine the LCNN with physical and chemical descriptors that allow the development of universal models that can provide predictions for components beyond the training set. By training on a large dataset (~50000) of glass components, we show the LCNN outperforms state-of-the-art algorithms such as XGBoost. In addition, we interpret the LCNN models using Shapely additive explanations to gain insights into the role played by the descriptors in governing the property. Finally, we demonstrate the universality of the LCNN models by predicting the properties for glasses with new components that were not present in the original training set. Altogether, the present approach provides a promising direction towards accelerated discovery of novel glass compositions.

cond-mat.mtrl-sci↗

arXiv2022

HybMT: Hybrid Meta-Predictor based ML Algorithm for Fast Test Vector Generation

ML models are increasingly being used to increase the test coverage and decrease the overall testing time. This field is still in its nascent stage and up till now there were no algorithms that could match or outperform commercial tools in terms of speed and accuracy for large circuits. We propose an ATPG algorithm HybMT in this paper that finally breaks this barrier. Like sister methods, we augment the classical PODEM algorithm that uses recursive backtracking. We design a custom 2-level predictor that predicts the input net of a logic gate whose value needs to be set to ensure that the output is a given value (0 or 1). Our predictor chooses the output from among two first-level predictors, where the most effective one is a bespoke neural network and the other is an SVM regressor. As compared to a popular, state-of-the-art commercial ATPG tool, HybMT shows an overall reduction of 56.6% in the CPU time without compromising on the fault coverage for the EPFL benchmark circuits. HybMT also shows a speedup of 126.4% over the best ML-based algorithm while obtaining an equal or better fault coverage for the EPFL benchmark circuits.

cs.LG↗

arXiv2021

Unveiling the Glass Veil: Elucidating the Optical Properties in Glasses with Interpretable Machine Learning

Due to their excellent optical properties, glasses are used for various applications ranging from smartphone screens to telescopes. Developing compositions with tailored Abbe number (Vd) and refractive index (nd), two crucial optical properties, is a major challenge. To this extent, machine learning (ML) approaches have been successfully used to develop composition-property models. However, these models are essentially black-box in nature and suffer from the lack of interpretability. In this paper, we demonstrate the use of ML models to predict the composition-dependent variations of Vd and n at 587.6 nm (nd). Further, using Shapely Additive exPlanations (SHAP), we interpret the ML models to identify the contribution of each of the input components toward a target prediction. We observe that the glass formers such as SiO2, B2O3, and P2O5, and intermediates like TiO2, PbO, and Bi2O3 play a significant role in controlling the optical properties. Interestingly, components that contribute toward increasing the nd are found to decrease the Vd and vice-versa. Finally, we develop the Abbe diagram, also known as the "glass veil", using the ML models, allowing accelerated discovery of new glasses for optical properties beyond the experimental pareto front. Overall, employing explainable ML, we discover the hidden compositional control on the optical properties of oxide glasses.

physics.optics↗

arXiv2021

Twin Augmented Architectures for Robust Classification of COVID-19 Chest X-Ray Images

The gold standard for COVID-19 is RT-PCR, testing facilities for which are limited and not always optimally distributed. Test results are delayed, which impacts treatment. Expert radiologists, one of whom is a co-author, are able to diagnose COVID-19 positivity from Chest X-Rays (CXR) and CT scans, that can facilitate timely treatment. Such diagnosis is particularly valuable in locations lacking radiologists with sufficient expertise and familiarity with COVID-19 patients. This paper has two contributions. One, we analyse literature on CXR based COVID-19 diagnosis. We show that popular choices of dataset selection suffer from data homogeneity, leading to misleading results. We compile and analyse a viable benchmark dataset from multiple existing heterogeneous sources. Such a benchmark is important for realistically testing models. Our second contribution relates to learning from imbalanced data. Datasets for COVID X-Ray classification face severe class imbalance, since most subjects are COVID -ve. Twin Support Vector Machines (Twin SVM) and Twin Neural Networks (Twin NN) have, in recent years, emerged as effective ways of handling skewed data. We introduce a state-of-the-art technique, termed as Twin Augmentation, for modifying popular pre-trained deep learning models. Twin Augmentation boosts the performance of a pre-trained deep neural network without requiring re-training. Experiments show, that across a multitude of classifiers, Twin Augmentation is very effective in boosting the performance of given pre-trained model for classification in imbalanced settings.

cs.CV↗

arXiv2020

Complexity Controlled Generative Adversarial Networks

One of the issues faced in training Generative Adversarial Nets (GANs) and their variants is the problem of mode collapse, wherein the training stability in terms of the generative loss increases as more training data is used. In this paper, we propose an alternative architecture via the Low-Complexity Neural Network (LCNN), which attempts to learn models with low complexity. The motivation is that controlling model complexity leads to models that do not overfit the training data. We incorporate the LCNN loss function for GANs, Deep Convolutional GANs (DCGANs) and Spectral Normalized GANs (SNGANs), in order to develop hybrid architectures called the LCNN-GAN, LCNN-DCGAN and LCNN-SNGAN respectively. On various large benchmark image datasets, we show that the use of our proposed models results in stable training while avoiding the problem of mode collapse, resulting in better training stability. We also show how the learning behavior can be controlled by a hyperparameter in the LCNN functional, which also provides an improved inception score.

cs.LG↗

arXiv2020

Enhash: A Fast Streaming Algorithm For Concept Drift Detection

We propose Enhash, a fast ensemble learner that detects \textit{concept drift} in a data stream. A stream may consist of abrupt, gradual, virtual, or recurring events, or a mixture of various types of drift. Enhash employs projection hash to insert an incoming sample. We show empirically that the proposed method has competitive performance to existing ensemble learners in much lesser time. Also, Enhash has moderate resource requirements. Experiments relevant to performance comparison were performed on 6 artificial and 4 real data sets consisting of various types of drifts.

cs.LG↗

arXiv2019

Deep Learning Aided Rational Design of Oxide Glasses

Despite the extensive usage of oxide glasses for a few millennia, the composition-property relationships in these materials still remain poorly understood. While empirical and physics-based models have been used to predict properties, these remain limited to a few select compositions or a series of glasses. Designing new glasses requires a priori knowledge of how the composition of a glass dictates its properties such as stiffness, density, or processability. Thus, accelerated design of glasses for targeted applications remain impeded due to the lack of universal composition-property models. Herein, using deep learning, we present a methodology for the rational design of oxide glasses. Exploiting a large dataset of glasses comprising of up to 37 oxide components and more than 100,000 glass compositions, we develop high-fidelity deep neural networks for the prediction of eight properties that enable the design of glasses, namely, density, Young's modulus, shear modulus, hardness, glass transition temperature, thermal expansion coefficient, liquidus temperature, and refractive index. These models are by far the most extensive models developed as they cover the entire range of human-made glass compositions. We demonstrate that the models developed here exhibit excellent predictability, ensuring close agreement with experimental observations. Using these models, we develop a series of new design charts, termed as glass selection charts. These charts enable the rational design of functional glasses for targeted applications by identifying unique compositions that satisfy two or more constraints, on both compositions and properties, simultaneously. The generic design approach presented herein could catalyze machine-learning assisted materials design and discovery for a large class of materials including metals, ceramics, and proteins.

cond-mat.mtrl-sci↗

arXiv2019

Guided Random Forest and its application to data approximation

We present a new way of constructing an ensemble classifier, named the Guided Random Forest (GRAF) in the sequel. GRAF extends the idea of building oblique decision trees with localized partitioning to obtain a global partitioning. We show that global partitioning bridges the gap between decision trees and boosting algorithms. We empirically demonstrate that global partitioning reduces the generalization error bound. Results on 115 benchmark datasets show that GRAF yields comparable or better results on a majority of datasets. We also present a new way of approximating the datasets in the framework of random forests.

cs.LG↗

arXiv2019

Smaller Models, Better Generalization

Reducing network complexity has been a major research focus in recent years with the advent of mobile technology. Convolutional Neural Networks that perform various vision tasks without memory overhaul is the need of the hour. This paper focuses on qualitative and quantitative analysis of reducing the network complexity using an upper bound on the Vapnik-Chervonenkis dimension, pruning, and quantization. We observe a general trend in improvement of accuracies as we quantize the models. We propose a novel loss function that helps in achieving considerable sparsity at comparable accuracies to that of dense models. We compare various regularizations prevalent in the literature and show the superiority of our method in achieving sparser models that generalize well.

cs.LG↗