arXiv subjects

Alok Choudhary

Publications and source records attributed to Alok Choudhary.

At least 19 recordsLinked to original sources

arXiv2025

Multi-Resolution Model Fusion for Accelerating the Convolutional Neural Network Training

Neural networks are rapidly gaining popularity in scientific research, but training the models is often very time-consuming. Particularly when the training data samples are large high-dimensional arrays, efficient training methodologies that can reduce the computational costs are crucial. To reduce the training cost, we propose a Multi-Resolution Model Fusion (MRMF) method that combines models trained on reduced-resolution data and then refined with data in the original resolution. We demonstrate that these reduced-resolution models and datasets could be generated quickly. More importantly, the proposed approach reduces the training time by speeding up the model convergence in each fusion stage before switching to the final stage of finetuning with data in its original resolution. This strategy ensures the final model retains high-resolution insights while benefiting from the computational efficiency of lower-resolution training. Our experiment results demonstrate that the multi-resolution model fusion method can significantly reduce end-to-end training time while maintaining the same model accuracy. Evaluated using two real-world scientific applications, CosmoFlow and Neuron Inverter, the proposed method improves the training time by up to 47% and 44%, respectively, as compared to the original resolution training, while the model accuracy is not affected.

cs.DC↗

arXiv2025

REN: Anatomically-Informed Mixture-of-Experts for Interstitial Lung Disease Diagnosis

Mixture-of-Experts (MoE) architectures achieve scalable learning by routing inputs to specialized subnetworks through conditional computation. However, conventional MoE designs assume homogeneous expert capability and domain-agnostic routing-assumptions that are fundamentally misaligned with medical imaging, where anatomical structure and regional disease heterogeneity govern pathological patterns. We introduce Regional Expert Networks (REN), the first anatomically-informed MoE framework for medical image classification. REN encodes anatomical priors by training seven specialized experts, each dedicated to a distinct lung lobe or bilateral lung combination, enabling precise modeling of region-specific pathological variation. Multi-modal gating mechanisms dynamically integrate radiomics biomarkers with deep learning (DL) features extracted by convolutional (CNN), Transformer (ViT), and state-space (Mamba) architectures to weight expert contributions at inference. Applied to interstitial lung disease (ILD) classification on a 597-patient, 1,898-scan longitudinal cohort, REN achieves consistently superior performance: the radiomics-guided ensemble attains an average AUC of 0.8646 +- 0.0467, a +12.5 % improvement over the SwinUNETR single-model baseline (AUC 0.7685, p=0.031). Lower-lobe experts reach AUCs of 0.88-0.90, outperforming DL baselines (CNN: 0.76-0.79) and mirroring known patterns of basal ILD progression. Evaluated under rigorous patient-level cross-validation, REN demonstrates strong generalizability and clinical interpretability, establishing a scalable, anatomically-guided framework potentially extensible to other structured medical imaging tasks. Code is available on our GitHub https://github.com/NUBagciLab/MoE-REN.

cs.CV↗

arXiv2025

Parallel Data Object Creation: Towards Scalable Metadata Management in High-Performance I/O Library

High-level I/O libraries, such as HDF5 and PnetCDF, are commonly used by large-scale scientific applications to perform I/O tasks in parallel. These I/O libraries store the metadata such as data types and dimensionality along with the raw data in the same files. While these libraries are well-optimized for concurrent access to the raw data, they are designed neither to handle a large number of data objects efficiently nor to create different data objects independently by multiple processes, as they require applications to call data object creation APIs collectively with consistent metadata among all processes. Applications that process data gathered from remote sensors, such as particle collision experiments in high-energy physics, may generate data of different sizes from different sensors and desire to store them as separate data objects. For such applications, the I/O library's requirement on collective data object creation can become very expensive, as the cost of metadata consistency check increases with the metadata volume as well as the number of processes. To address this limitation, using PnetCDF as an experimental platform, we investigate solutions in this paper that abide the netCDF file format, as well as propose a new file header format that enables independent data object creation. The proposed file header consists of two sections, an index table and a list of metadata blocks. The index table contains the reference to the metadata blocks and each block stores metadata of objects that can be created collectively or independently. The new design achieves a scalable performance, cutting data object creation times by up to 582x when running on 4096 MPI processes to create 5,684,800 data objects in parallel. Additionally, the new method reduces the memory footprints, with each process requiring an amount of memory space inversely proportional to the number of processes.

cs.DC↗

arXiv2025

Towards Space Group Determination from EBSD Patterns: The Role of Deep Learning and High-throughput Dynamical Simulations

The design of novel materials hinges on the understanding of structure-property relationships. However, in recent times, our capability to synthesize a large number of materials has outpaced our speed at characterizing them. While the overall chemical constituents can be readily known during synthesis, the structural evolution and characterization of newly synthesized samples remains a bottleneck for the ultimate goal of high throughput nanomaterials discovery. Thus, scalable methods for crystal symmetry determination that can analyze a large volume of material samples within a short time-frame are especially needed. Kikuchi diffraction in the SEM is a promising technique for this due to its sensitivity to dynamical scattering, which may provide information beyond just the seven crystal systems and fourteen Bravais lattices. After diffraction patterns are collected from material samples, deep learning methods may be able to classify the space group symmetries using the patterns as input, which paired with the elemental composition, would help enable the determination of the crystal structure. To investigate the feasibility of this solution, neural networks were trained to predict the space group type of background corrected EBSD patterns. Our networks were first trained and tested on an artificial dataset of EBSD patterns of 5,148 different cubic phases, created through physics-based dynamical simulations. Next, Maximum Classifier Discrepancy, an unsupervised deep learning-based domain adaptation method, was utilized to train neural networks to make predictions for experimental EBSD patterns. We introduce a relabeling scheme, which enables our models to achieve accuracy scores higher than 90% on simulated and experimental data, suggesting that neural networks are capable of making predictions of crystal symmetry from an EBSD pattern.

cond-mat.mtrl-sci↗

arXiv2022

An Incremental Phase Mapping Approach for X-ray Diffraction Patterns using Binary Peak Representations

Despite the huge advancement in knowledge discovery and data mining techniques, the X-ray diffraction (XRD) analysis process has mostly remained untouched and still involves manual investigation, comparison, and verification. Due to the large volume of XRD samples from high-throughput XRD experiments, it has become impossible for domain scientists to process them manually. Recently, they have started leveraging standard clustering techniques, to reduce the XRD pattern representations requiring manual efforts for labeling and verification. Nevertheless, these standard clustering techniques do not handle problem-specific aspects such as peak shifting, adjacent peaks, background noise, and mixed phases; hence, resulting in incorrect composition-phase diagrams that complicate further steps. Here, we leverage data mining techniques along with domain expertise to handle these issues. In this paper, we introduce an incremental phase mapping approach based on binary peak representations using a new threshold based fuzzy dissimilarity measure. The proposed approach first applies an incremental phase computation algorithm on discrete binary peak representation of XRD samples, followed by hierarchical clustering or manual merging of similar pure phases to obtain the final composition-phase diagram. We evaluate our method on the composition space of two ternary alloy systems- Co-Ni-Ta and Co-Ti-Ta. Our results are verified by domain scientists and closely resembles the manually computed ground-truth composition-phase diagrams. The proposed approach takes us closer towards achieving the goal of complete end-to-end automated XRD analysis.

cs.LG↗

arXiv2022

A Case Study on Parallel HDF5 Dataset Concatenation for High Energy Physics Data Analysis

In High Energy Physics (HEP), experimentalists generate large volumes of data that, when analyzed, helps us better understand the fundamental particles and their interactions. This data is often captured in many files of small size, creating a data management challenge for scientists. In order to better facilitate data management, transfer, and analysis on large scale platforms, it is advantageous to aggregate data further into a smaller number of larger files. However, this translation process can consume significant time and resources, and if performed incorrectly the resulting aggregated files can be inefficient for highly parallel access during analysis on large scale platforms. In this paper, we present our case study on parallel I/O strategies and HDF5 features for reducing data aggregation time, making effective use of compression, and ensuring efficient access to the resulting data during analysis at scale. We focus on NOvA detector data in this case study, a large-scale HEP experiment generating many terabytes of data. The lessons learned from our case study inform the handling of similar datasets, thus expanding community knowledge related to this common data management task.

cs.DC↗

arXiv2021

Recent Advances and Applications of Deep Learning Methods in Materials Science

Deep learning (DL) is one of the fastest growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and automated identification of features. Recent development of large materials databases has fueled the application of DL methods in atomistic prediction in particular. In contrast, advances in image and spectral data have largely leveraged synthetic data enabled by high quality forward models as well as by generative unsupervised DL methods. In this article, we present a high-level overview of deep-learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation, materials imaging, spectral analysis, and natural language processing. For each modality we discuss applications involving both theoretical and experimental data, typical modeling approaches with their strengths and limitations, and relevant publicly available software and datasets. We conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations, challenges, and potential growth areas for DL methods in materials science. The application of DL methods in materials science presents an exciting avenue for future materials discovery and design.

cond-mat.mtrl-sci↗

arXiv2021

A General Framework Combining Generative Adversarial Networks and Mixture Density Networks for Inverse Modeling in Microstructural Materials Design

Microstructural materials design is one of the most important applications of inverse modeling in materials science. Generally speaking, there are two broad modeling paradigms in scientific applications: forward and inverse. While the forward modeling estimates the observations based on known parameters, the inverse modeling attempts to infer the parameters given the observations. Inverse problems are usually more critical as well as difficult in scientific applications as they seek to explore the parameters that cannot be directly observed. Inverse problems are used extensively in various scientific fields, such as geophysics, healthcare and materials science. However, it is challenging to solve inverse problems, because they usually need to learn a one-to-many non-linear mapping, and also require significant computing time, especially for high-dimensional parameter space. Further, inverse problems become even more difficult to solve when the dimension of input (i.e. observation) is much lower than that of output (i.e. parameters). In this work, we propose a framework consisting of generative adversarial networks and mixture density networks for inverse modeling, and it is evaluated on a materials science dataset for microstructural materials design. Compared with baseline methods, the results demonstrate that the proposed framework can overcome the above-mentioned challenges and produce multiple promising solutions in an efficient manner.

cs.LG↗

arXiv2020

Building Halo Merger Trees from the Q Continuum Simulation

Cosmological N-body simulations rank among the most computationally intensive efforts today. A key challenge is the analysis of structure, substructure, and the merger history for many billions of compact particle clusters, called halos. Effectively representing the merging history of halos is essential for many galaxy formation models used to generate synthetic sky catalogs, an important application of modern cosmological simulations. Generating realistic mock catalogs requires computing the halo formation history from simulations with large volumes and billions of halos over many time steps, taking hundreds of terabytes of analysis data. We present fast parallel algorithms for producing halo merger trees and tracking halo substructure from a single-level, density-based clustering algorithm. Merger trees are created from analyzing the halo-particle membership function in adjacent snapshots, and substructure is identified by tracking the "cores" of merging halos -- sets of particles near the halo center. Core tracking is performed after creating merger trees and uses the relationships found during tree construction to associate substructures with hosts. The algorithms are implemented with MPI and evaluated on a Cray XK7 supercomputer using up to 16,384 processes on data from HACC, a modern cosmological simulation framework. We present results for creating merger trees from 101 analysis snapshots taken from the Q Continuum, a large volume, high mass resolution, cosmological simulation evolving half a trillion particles.

astro-ph.CO↗

arXiv2019

A real-time iterative machine learning approach for temperature profile prediction in additive manufacturing processes

Additive Manufacturing (AM) is a manufacturing paradigm that builds three-dimensional objects from a computer-aided design model by successively adding material layer by layer. AM has become very popular in the past decade due to its utility for fast prototyping such as 3D printing as well as manufacturing functional parts with complex geometries using processes such as laser metal deposition that would be difficult to create using traditional machining. As the process for creating an intricate part for an expensive metal such as Titanium is prohibitive with respect to cost, computational models are used to simulate the behavior of AM processes before the experimental run. However, as the simulations are computationally costly and time-consuming for predicting multiscale multi-physics phenomena in AM, physics-informed data-driven machine-learning systems for predicting the behavior of AM processes are immensely beneficial. Such models accelerate not only multiscale simulation tools but also empower real-time control systems using in-situ data. In this paper, we design and develop essential components of a scientific framework for developing a data-driven model-based real-time control system. Finite element methods are employed for solving time-dependent heat equations and developing the database. The proposed framework uses extremely randomized trees - an ensemble of bagged decision trees as the regression algorithm iteratively using temperatures of prior voxels and laser information as inputs to predict temperatures of subsequent voxels. The models achieve mean absolute percentage errors below 1% for predicting temperature profiles for AM processes. The code is made available for the research community at https://github.com/paularindam/ml-iter-additive.

cs.LG↗

arXiv2019

Improving MPI Collective I/O Performance With Intra-node Request Aggregation

Two-phase I/O is a well-known strategy for implementing collective MPI-IO functions. It redistributes I/O requests among the calling processes into a form that minimizes the file access costs. As modern parallel computers continue to grow into the exascale era, the communication cost of such request redistribution can quickly overwhelm collective I/O performance. This effect has been observed from parallel jobs that run on multiple compute nodes with a high count of MPI processes on each node. To reduce the communication cost, we present a new design for collective I/O by adding an extra communication layer that performs request aggregation among processes within the same compute nodes. This approach can significantly reduce inter-node communication congestion when redistributing the I/O requests. We evaluate the performance and compare with the original two-phase I/O on a Cray XC40 parallel computer with Intel KNL processors. Using I/O patterns from two large-scale production applications and an I/O benchmark, we show the performance improvement of up to 29 times when running 16384 MPI processes on 256 compute nodes.

cs.DC↗

arXiv2019

Transfer Learning Using Ensemble Neural Networks for Organic Solar Cell Screening

Organic Solar Cells are a promising technology for solving the clean energy crisis in the world. However, generating candidate chemical compounds for solar cells is a time-consuming process requiring thousands of hours of laboratory analysis. For a solar cell, the most important property is the power conversion efficiency which is dependent on the highest occupied molecular orbitals (HOMO) values of the donor molecules. Recently, machine learning techniques have proved to be very useful in building predictive models for HOMO values of donor structures of Organic Photovoltaic Cells (OPVs). Since experimental datasets are limited in size, current machine learning models are trained on data derived from calculations based on density functional theory (DFT). Molecular line notations such as SMILES or InChI are popular input representations for describing the molecular structure of donor molecules. The two types of line representations encode different information, such as SMILES defines the bond types while InChi defines protonation. In this work, we present an ensemble deep neural network architecture, called SINet, which harnesses both the SMILES and InChI molecular representations to predict HOMO values and leverage the potential of transfer learning from a sizeable DFT-computed dataset- Harvard CEP to build more robust predictive models for relatively smaller HOPV datasets. Harvard CEP dataset contains molecular structures and properties for 2.3 million candidate donor structures for OPV while HOPV contains DFT-computed and experimental values of 350 and 243 molecules respectively. Our results demonstrate significant performance improvement from the use of transfer learning and leveraging both molecular representations.

cs.LG↗

arXiv2019

IRNet: A General Purpose Deep Residual Regression Framework for Materials Discovery

Materials discovery is crucial for making scientific advances in many domains. Collections of data from experiments and first-principle computations have spurred interest in applying machine learning methods to create predictive models capable of mapping from composition and crystal structures to materials properties. Generally, these are regression problems with the input being a 1D vector composed of numerical attributes representing the material composition and/or crystal structure. While neural networks consisting of fully connected layers have been applied to such problems, their performance often suffers from the vanishing gradient problem when network depth is increased. In this paper, we study and propose design principles for building deep regression networks composed of fully connected layers with numerical vectors as input. We introduce a novel deep regression network with individual residual learning, IRNet, that places shortcut connections after each layer so that each layer learns the residual mapping between its output and input. We use the problem of learning properties of inorganic materials from numerical attributes derived from material composition and/or crystal structure to compare IRNet's performance against that of other machine learning techniques. Using multiple datasets from the Open Quantum Materials Database (OQMD) and Materials Project for training and evaluation, we show that IRNet provides significantly better prediction performance than the state-of-the-art machine learning approaches currently used by domain scientists. We also show that IRNet's use of individual residual learning leads to better convergence during the training phase than when shortcut connections are between multi-layer stacks while maintaining the same number of parameters.

physics.comp-ph↗

arXiv2018

CheMixNet: Mixed DNN Architectures for Predicting Chemical Properties using Multiple Molecular Representations

SMILES is a linear representation of chemical structures which encodes the connection table, and the stereochemistry of a molecule as a line of text with a grammar structure denoting atoms, bonds, rings and chains, and this information can be used to predict chemical properties. Molecular fingerprints are representations of chemical structures, successfully used in similarity search, clustering, classification, drug discovery, and virtual screening and are a standard and computationally efficient abstract representation where structural features are represented as a bit string. Both SMILES and molecular fingerprints are different representations for describing the structure of a molecule. There exist several predictive models for learning chemical properties based on either SMILES or molecular fingerprints. Here, our goal is to build predictive models that can leverage both these molecular representations. In this work, we present CheMixNet -- a set of neural networks for predicting chemical properties from a mixture of features learned from the two molecular representations -- SMILES as sequences and molecular fingerprints as vector inputs. We demonstrate the efficacy of CheMixNet architectures by evaluating on six different datasets. The proposed CheMixNet models not only outperforms the candidate neural architectures such as contemporary fully connected networks that uses molecular fingerprints and 1-D CNN and RNN models trained SMILES sequences, but also other state-of-the-art architectures such as Chemception and Molecular Graph Convolutions.

cs.LG↗

arXiv2018

A New Hybrid Technique for Modeling Dense Star Clusters

The "gravitational million-body problem," to model the dynamical evolution of a self-gravitating, collisional N-body system with ~10^6 particles over many relaxation times, remains a major challenge in computational astrophysics. Unfortunately, current techniques to model such systems suffer from severe limitations. A direct N-body simulation with more than 10^5 particles can require months or even years to complete, while an orbit-sampling Monte Carlo approach cannot adequately model the dynamics in a dense cluster core, particularly in the presence of many black holes. We have developed a new technique combining the precision of a direct N-body integration with the speed of a Monte Carlo approach. Our Rapid And Precisely Integrated Dynamics code, the RAPID code, statistically models interactions between neighboring stars and stellar binaries while integrating directly the orbits of stars or black holes in the cluster core. This allows us to accurately simulate the dynamics of the black holes in a realistic globular cluster environment without the burdensome N^2 scaling of a full N-body integration. We compare RAPID models of idealized globular clusters to identical models from the direct N-body and Monte Carlo methods. Our tests show that RAPID can reproduce the half-mass radii, core radii, black hole ejection rates, and binary properties of the direct N-body models far more accurately than a standard Monte Carlo integration while remaining significantly faster than a full N-body integration. With this technique, it will be possible to create more realistic models of Milky Way globular clusters with sufficient rapidity to explore the full parameter space of dense stellar clusters.

astro-ph.IM↗

arXiv2017

Parallel Implementation of Lossy Data Compression for Temporal Data Sets

Many scientific data sets contain temporal dimensions. These are the data storing information at the same spatial location but different time stamps. Some of the biggest temporal datasets are produced by parallel computing applications such as simulations of climate change and fluid dynamics. Temporal datasets can be very large and cost a huge amount of time to transfer among storage locations. Using data compression techniques, files can be transferred faster and save storage space. NUMARCK is a lossy data compression algorithm for temporal data sets that can learn emerging distributions of element-wise change ratios along the temporal dimension and encodes them into an index table to be concisely represented. This paper presents a parallel implementation of NUMARCK. Evaluated with six data sets obtained from climate and astrophysics simulations, parallel NUMARCK achieved scalable speedups of up to 8788 when running 12800 MPI processes on a parallel computer. We also compare the compression ratios against two lossy data compression algorithms, ISABELA and ZFP. The results show that NUMARCK achieved higher compression ratio than ISABELA and ZFP.

cs.DC↗

arXiv2016

A General-Purpose Machine Learning Framework for Predicting Properties of Inorganic Materials

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications, many more applications exist where machine learning can make a strong impact. To enable faster development of machine-learning-based models for such applications, we have created a framework capable of being applied to a broad range of materials data. Our method works by using a chemically diverse list of attributes, which we demonstrate are suitable for describing a wide variety of properties, and a novel method for partitioning the data set into groups of similar materials in order to boost the predictive accuracy. In this manuscript, we demonstrate how this new method can be used to predict diverse properties of crystalline and amorphous materials, such as band gap energy and glass-forming ability.

cond-mat.mtrl-sci↗

arXiv2016

A New Parallel Algorithm for Two-Pass Connected Component Labeling

Connected Component Labeling (CCL) is an important step in pattern recognition and image processing. It assigns labels to the pixels such that adjacent pixels sharing the same features are assigned the same label. Typically, CCL requires several passes over the data. We focus on two-pass technique where each pixel is given a provisional label in the first pass whereas an actual label is assigned in the second pass. We present a scalable parallel two-pass CCL algorithm, called PAREMSP, which employs a scan strategy and the best union-find technique called REMSP, which uses REM's algorithm for storing label equivalence information of pixels in a 2-D image. In the first pass, we divide the image among threads and each thread runs the scan phase along with REMSP simultaneously. In the second phase, we assign the final labels to the pixels. As REMSP is easily parallelizable, we use the parallel version of REMSP for merging the pixels on the boundary. Our experiments show the scalability of PAREMSP achieving speedups up to $20.1$ using $24$ cores on shared memory architecture using OpenMP for an image of size $465.20$ MB. We find that our proposed parallel algorithm achieves linear scaling for a large resolution fixed problem size as the number of processing elements are increased. Additionally, the parallel algorithm does not make use of any hardware specific routines, and thus is highly portable.

cs.DS↗