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Himanshu Pandey

Publications and source records attributed to Himanshu Pandey.

At least 19 recordsLinked to original sources

LiNO: Lifting based multiresolution neural operator

Recently, neural operators have shown promising outcomes for learning solution operators of differential equations directly from data. This framework learns a functional mapping from the parameter field to the solution field, enabling the prediction of an entire class of solutions rather than a specific instance. However, existing operators often struggle to capture both global dynamics and fine-scale structure simultaneously. To design an effective operator capable of representing multiscale features, a hierarchical multiscale decomposition framework is required. In this study, we develop the Lifting Neural Operator (LiNO), a multiresolution operator built on the second-generation wavelet lifting scheme. LiNO learns a multiresolution decomposition directly from data by parameterizing the lifting transform. This lifting transformation is adaptive to the underlying solution function and exactly invertible by construction, enabling information-preserving multiscale operator learning. In the lifted multiresolution space, the operator evolves coarse and directional detail coefficients separately, resulting in scale-aware modeling of the underlying physics. We evaluate LiNO on several benchmarks, including Darcy flow, the Poisson equation, the Allen-Cahn equation, the compressible Navier-Stokes equation, and the Gray-Scott reaction-diffusion system. Together, these benchmarks cover a wide range of physical behaviors, including multiscale phenomena, transport-dominated dynamics, and chaotic systems. LiNO demonstrates strong performance on these challenging benchmarks compared with state-of-the-art neural operators. These results suggest that adaptive multiresolution operators provide a promising direction for scientific machine learning.

cs.LG

An adaptive wavelet-based PINN for problems with localized high-magnitude source

In recent years, physics-informed neural networks (PINNs) have gained significant attention for solving differential equations, although they suffer from two fundamental limitations, namely, spectral bias inherent in neural networks and loss imbalance arising from multiscale phenomena. This paper proposes an adaptive wavelet-based PINN (AW-PINN) to address the extreme loss imbalance characteristic of problems with localized high-magnitude source terms. Such problems frequently arise in various physical applications, such as thermal processing, electro-magnetics, impact mechanics, and fluid dynamics involving localized forcing. The proposed framework dynamically adjusts the wavelet basis function based on residual and supervised loss. This adaptive nature makes AW-PINN handle problems with high-scale features effectively without being memory-intensive. Additionally, AW-PINN does not rely on automatic differentiation to obtain derivatives involved in the loss function, which accelerates the training process. The method operates in two stages, an initial short pre-training phase with fixed bases to select physically relevant wavelet families, followed by an adaptive refinement that adapts scales and translations without populating high-resolution bases across entire domains. Theoretically, we show that under certain assumptions, AW-PINN admits a Gaussian process limit and derive its associated NTK structure. We evaluate AW-PINN on several challenging PDEs featuring localized high-magnitude source terms with extreme loss imbalances having ratios up to $10^{10}:1$. Across these PDEs, including transient heat conduction, highly localized Poisson problems, oscillatory flow equations, and Maxwell equations with a point charge source, AW-PINN consistently outperforms existing methods in its class.

cs.LG

An efficient wavelet-based physics-informed neural network for multiscale problems

Physics-informed neural networks (PINNs) are a class of deep learning models that utilize physics in the form of differential equations to address complex problems, including those with limited data availability. However, solving differential equations with rapid oscillations, steep gradients, or singular behavior remains challenging for PINNs. To address this, we propose an efficient wavelet-based physics-informed neural network (W-PINN) that learns solutions in wavelet space. Here, we represent the solution using localized wavelets. This framework represents the solution of a differential equation with significantly fewer degrees of freedom while retaining the dynamics of complex physical phenomena. The proposed architecture enables training to search for solutions within the wavelet domain, where multiscale characteristics are less pronounced compared to the physical domain. This facilitates more efficient training for such problems. Furthermore, the proposed model does not rely on automatic differentiation for derivatives in the loss function and does not require prior information regarding the behavior of the solution, such as the location of abrupt features. The removal of AD significantly reduces training time while maintaining accuracy. Thus, through a strategic fusion of wavelets with PINNs, W-PINNs capture localized nonlinear information, making them well-suited for problems with abrupt behavior, such as singularly perturbed and other multiscale problems. We further analyze the convergence behavior of W-PINN through a comparative study using Neural Tangent Kernel theory. The efficiency and accuracy of the proposed model are demonstrated across various problems, including the FitzHugh--Nagumo (FHN) model, Helmholtz equation, Maxwell equation, Allen--Cahn equation, and lid-driven cavity flow, along with other highly singularly perturbed nonlinear differential equations.

cs.LG

Wavelet-Accelerated Physics-Informed Quantum Neural Network for Multiscale Partial Differential Equations

This work proposes a wavelet-based physics-informed quantum neural network framework to efficiently address multiscale partial differential equations that involve sharp gradients, stiffness, rapid local variations, and highly oscillatory behavior. Traditional physics-informed neural networks (PINNs) have demonstrated substantial potential in solving differential equations, and their quantum counterparts, quantum-PINNs, exhibit enhanced representational capacity with fewer trainable parameters. However, both approaches face notable challenges in accurately solving multiscale features. Furthermore, their reliance on automatic differentiation for constructing loss functions introduces considerable computational overhead, resulting in longer training times. To overcome these challenges, we developed a wavelet-accelerated physics-informed quantum neural network that eliminates the need for automatic differentiation, significantly reducing computational complexity. The proposed framework incorporates the multiresolution property of wavelets within the quantum neural network architecture, thereby enhancing the network's ability to effectively capture both local and global features of multiscale problems. Numerical experiments demonstrate that our proposed method achieves superior accuracy while requiring less than five percent of the trainable parameters compared to classical wavelet-based PINNs, resulting in faster convergence. Moreover, it offers a speedup of three to five times compared to existing quantum PINNs, highlighting the potential of the proposed approach for efficiently solving challenging multiscale and oscillatory problems.

cs.LG

Hexagonal BeX (X: S, Te) monolayer as potential electrode material for alkali metal-ion batteries: A DFT perspective

Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode materials for alkali (Li and Na) MIBs. The structural and thermodynamic stability, adsorption of Li/Na atoms, density of states, diffusion, and migration of atoms, as well as capacity, are systematically investigated. The structures of h-BeS and h-BeTe remain stable upon the adsorption of adatoms, resulting in improved electronic conductivity of these monolayers. The climbing image-nudged elastic band calculations estimate a low diffusion barrier of 0.16 eV (0.01 eV) for Li (Na) in h-BeS and 0.20 eV (0.16 eV) for Li (Na) in h-BeTe. Additionally, a maximum storage capacity of 580 mAh g-1 for Li and 1305 mAh g-1 for Na in h-BeS, as well as 174 mAh g-1 for h-BeTe, is estimated for both metal ions.

cond-mat.mtrl-sci

Density functional investigations on 2D-Be2C as an anode for alkali Metal-ion batteries

Metal-ion batteries are in huge demand to cope with the increasing need for renewable energy, especially in automobiles. In this work, we apply first-principle calculations to examine two-dimensional beryllium carbide (2D-Be2C) as a possible anode material for metal-ion (Na and K) batteries. 2D-Be2C is a semiconductor and becomes metallic by adsorbing metal ions. Negative adsorption energy indicates stable adsorption on the monolayer of Be2C. Alkali metal diffusion barrier and optimum path for minimum energy are studied within the framework of the climbing image nudged elastic band method. Here, six intermediate images are considered between the initial and final states. The lowest diffusion barriers for a single adsorbed Na and K atom are 0.016 and 0.026 eV, respectively. A maximum open circuit voltage of around 1 V is computed for K ions, whereas 0.5 V is for Na ions. Also, the maximum storage capacity of the Be2C monolayer is estimated at 1785 Ah/kg.

cond-mat.mtrl-sci

Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones

The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory calculations implemented via the Wien2k package. Our approach begins with a thorough structural optimization to determine the equilibrium lattice parameter and the atomic positions of the constituent elements within the unit cell of CoTiSi. Following this, we analyze the thermal transport properties of the alloy under the constant relaxation time approximation, which allows us to gain insights into its thermoelectric performance. Our calculations reveal a substantial Seebeck voltage and thermopower, with notably higher values for P-type doping than N-type doping. This finding highlights the enhanced thermoelectric performance of P-type carriers in this material, providing a starting point for experimentalists to utilize this alloy for real device applications.

cond-mat.mtrl-sci

Investigation on Structural, Optical, Thermal, and Magnetic Properties of Bismuth Ferrite Nanoparticles Synthesized at Lower Annealing Temperature

Due to its multiferroic properties and narrow optical bandgap, Bismuth ferrite has been widely explored for spintronics, photovoltaics, and photocatalysis applications. Bismuth ferrite can be synthesized in various forms like bulk, thin films, and nanostructures using various synthesis techniques. It is challenging to synthesize the pure BiFeO3 phase due to the volatile nature of bismuth and the very narrow temperature range for forming this phase. So, this work aims to synthesize the pure BiFeO3 phase at lower annealing temperatures using an efficient sol-gel method. We have chosen the annealing temperature from 450 to 650 C, and a detailed analysis of structural and optical properties is performed here. X-ray diffraction is used to confirm the crystalline nature of the material. Single-phase Rietveld analysis of XRD patterns is carried out to study the effect of annealing temperature on structural parameters. All the samples are crystalized in pure rhombohedral BiFeO3 phase with the R3c space group symmetry, except those annealed at higher temperatures, 600 C and 650 C. Strain and dislocation densities were decreasing with an increase in the annealing temperature. From the UV-visible analysis, a strong response is observed below 600 nm in the visible region, and the band gap from the absorption behaviour is estimated in the range of 2.26 - 2.60 eV for these Bismuth ferrite nanoparticles. Fourier transform infrared analysis confirmed the existence of metal-oxygen bonds in Bismuth ferrite nanoparticles. These nanoparticles were found to be thermally stable from the thermal analysis performed using differential scanning calorimetry. Bismuth ferrite nanoparticles were weakly magnetic from the vibrating sample magnetometry analysis.

cond-mat.mtrl-sci

Hydrogen Storage Potential of Chromium-Functionalized Graphene: A First-Principles Investigation

Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted between graphene systems with single vacancy defects and those without defects, using Cr adsorption. To verify the effectiveness of hydrogen storage, ab initio calculations are carried out both with and without Van der Waals interactions. The system's binding energy is calculated to assess efficiency. According to the Department of Energy in the United States, the ideal range for binding energy for reversible hydrogen storage is between 0.2 and 0.6 eV. To anticipate the stability of the efficient materials at room temperature, this work exploits the molecular dynamics computations to depict their thermal stability spectrum.

cond-mat.mtrl-sci

White LED-based photocatalytic treatment using recoverable cobalt ferrite nanoparticles

Contamination of freshwater sources has been alarming due to the widespread use of toxic chemicals in various industries. Advanced oxidation processes (AOPs) such as photocatalysis are widely explored to tackle such problems. In photocatalysis, highly oxidative species such as hydroxyl radicals (*OH) are produced with the help of some semiconductor photocatalysts and light. A photocatalyst decomposes these toxic organic compounds in the presence of light. Spinel ferrite (MFe2O4, M = Co, Ni, Cu, Zn, etc.) materials are an important candidate as a photocatalyst due to their semiconducting behaviour and narrow optical bandgap. In this work, we have synthesized cobalt ferrite (CoFe2O4) nanoparticles using the sol-gel method and subsequently annealed at 500°C. The nanoparticles are characterized using X-ray diffraction, scanning electron microscopy, Raman, and Infrared spectroscopy for structural analysis. The band gap of the material is evaluated using UV-visible spectroscopy. The photocatalytic activity of the material is investigated using methyl orange and methylene blue aqueous solutions as a model dye and a low-power white LED as a light source. The material could decompose 95 % of the dye after 150 minutes of irradiation. Adding hydrogen peroxide further improves the decomposition rate, with over 90 % decomposition achieved within 90 minutes.

cond-mat.mtrl-sci

High-Performance Thermoelectric Properties of Half-Heusler CoHfSi: A First-Principles Study with Temperature-Dependent Relaxation Time

In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability, thermodynamic inertia and electrical and thermal transport properties using density functional formalism and semi-classical Boltzmann transport theory. Positive phonon frequencies confirm this alloy's dynamical stability, and the Born-Huang stability criterion is also satisfied, confirming the robust mechanical stability. A large Seebeck voltage of more than 150 μV/K is estimated, an essential and typical requirement for improved heat-to-electricity conversion efficiency. This Seebeck voltage can be further increased by an order of magnitude with suitable doping. The PHONO3PY algorithm and Slack's model are used to compare the lattice thermal conductivity. The latter method gives more values than the former algorithm. Despite the commonly used constant relaxation time approximation to estimate the TE performance, we adopt the temperature-dependent relaxation time and found a clear drop in figure-of merit (zT) from those estimated without considering the lattice thermal conductivity and relaxation time both, still, the zT values are remarkably more than two, for the temperatures above 500 K, which is a striking numeral in the field of TE materials.

cond-mat.mtrl-sci

Digital Twin Ecosystem for Oncology Clinical Operations

Artificial Intelligence (AI) and Large Language Models (LLMs) hold significant promise in revolutionizing healthcare, especially in clinical applications. Simultaneously, Digital Twin technology, which models and simulates complex systems, has gained traction in enhancing patient care. However, despite the advances in experimental clinical settings, the potential of AI and digital twins to streamline clinical operations remains largely untapped. This paper introduces a novel digital twin framework specifically designed to enhance oncology clinical operations. We propose the integration of multiple specialized digital twins, such as the Medical Necessity Twin, Care Navigator Twin, and Clinical History Twin, to enhance workflow efficiency and personalize care for each patient based on their unique data. Furthermore, by synthesizing multiple data sources and aligning them with the National Comprehensive Cancer Network (NCCN) guidelines, we create a dynamic Cancer Care Path, a continuously evolving knowledge base that enables these digital twins to provide precise, tailored clinical recommendations.

cs.AI

Advancing Healthcare Automation: Multi-Agent System for Medical Necessity Justification

Prior Authorization delivers safe, appropriate, and cost-effective care that is medically justified with evidence-based guidelines. However, the process often requires labor-intensive manual comparisons between patient medical records and clinical guidelines, that is both repetitive and time-consuming. Recent developments in Large Language Models (LLMs) have shown potential in addressing complex medical NLP tasks with minimal supervision. This paper explores the application of Multi-Agent System (MAS) that utilize specialized LLM agents to automate Prior Authorization task by breaking them down into simpler and manageable sub-tasks. Our study systematically investigates the effects of various prompting strategies on these agents and benchmarks the performance of different LLMs. We demonstrate that GPT-4 achieves an accuracy of 86.2% in predicting checklist item-level judgments with evidence, and 95.6% in determining overall checklist judgment. Additionally, we explore how these agents can contribute to explainability of steps taken in the process, thereby enhancing trust and transparency in the system.

cs.AI

Superconducting Properties of La$_{1.85}$Sr$_{0.15}$CuO$_4$-Sr$_2$IrO$_4$ multilayers

We study superconducting properties in multilayer thin films consisting of superconducting La$_{1.85}$Sr$_{0.15}$CuO$_4$ (LSCO) and Mott insulator Sr$_2$IrO$_4$ (SIO) and report enhanced superconductivity in optimized sample. These multilayer heterostructures show an increase in superconducting transition temperature ($T_C$) as compared to the single layer LSCO films. The temperature dependence of SIO single layer is also investigated under thermal activation, Arrhenius-type behaviour, and variable-range hopping mechanisms for different temperature regimes. The decrease in $T_C$ beyond an optimum thickness of LSCO in these multilayers is analyzed in the framework of a model based on the assumption of induced superconductivity in SIO-LSCO interface due to the doping of La and/or oxygen deficiencies into SIO layers

cond-mat.supr-con

Pseudo 5D HN(C)N Experiment to Facilitate the Assignment of Backbone Resonances in Proteins Exhibiting High Backbone Shift Degeneracy

Assignment of protein backbone resonances is most routinely carried out using triple resonance three dimensional NMR experiments involving amide 1H and 15N resonances. However for intrinsically unstructured proteins, alpha-helical proteins or proteins containing several disordered fragments, the assignment becomes problematic because of high degree of backbone shift degeneracy. In this backdrop, a novel reduced dimensionality (RD) experiment -(5,3)D-hNCO-CANH- is presented to facilitate (and/or to validate) the sequential backbone resonance assignment in such proteins. The proposed 3D NMR experiment makes use of the modulated amide 15N chemical shifts (resulting from the joint sampling along both its indirect dimensions) to resolve the ambiguity involved in connecting the neighboring amide resonances (i.e. HiNi and Hi-1Ni-1) for overlapping amide NH peaks. The experiment -encoding 5D spectral information- leads to a conventional 3D spectrum with significantly reduced spectral crowding and complexity. The improvisation is based on the fact that the linear combinations of intra-residue and inter-residue backbone chemical shifts along both the co-evolved indirect dimensions span a wider spectral range and produce better peak dispersion than the individual shifts themselves. Taken together, the experiment -in combination with routine triple resonance 3D NMR experiments involving backbone amide (1H and 15N) and carbon (13C-alpha and 13C') chemical shifts- will serve as a powerful complementary tool to achieve the nearly complete assignment of protein backbone resonances in a time efficient manner. The performance of the experiment and application of the method have been demonstrated here using a 15.4 kDa size folded protein and a 12 kDa size unfolded protein.

physics.chem-ph

Two-dimensional electron-gas-like charge transport at magnetic Heusler alloy-SrTiO$_3$ interface

We report remarkably low residual resistivity, giant residual resistivity ratio, free-electron-like Hall resistivity and high mobility ($\approx$ 10$^4$ cm$^2$V$^{-1}$s$^{-1}$) charge transport in epitaxial films of Co$_2$MnSi and Co$_2$FeSi grown on (001) SrTiO$_3$. This unusual behavior is not observed in films deposited on other cubic oxide substrates of comparable lattice parameters. The scaling of the resistivity with thickness of the films allow extraction of interface conductance, which can be attributed to a layer of oxygen vacancies confined within 1.9 nm of the interface as revealed by atomically resolved electron microscopy and spectroscopy. The high mobility transport observed here at the interface of a fully spin polarized metal is potentially important for spintronics applications.

cond-mat.mtrl-sci

Magnetoelastic coupling induced magnetic anisotropy in Co$_2$(Fe/Mn)Si thin films

The influence of epitaxial strain on uniaxial magnetic anisotropy of Co$_{2}$FeSi (CFS) and Co$_{2}$MnSi (CMS) Heusler alloy thin films grown on (001) SrTiO$_3$ (STO) and MgO is reported. The in-plane biaxial strain is susceptible to tune by varying the thickness of the films on STO, while on MgO the films show in-plane easy axis for magnetization (\overrightarrow{M}) irrespective of their thickness. A variational analysis of magnetic free energy functional within the Stoner-Wohlfarth coherent rotation model with out-of-plane uniaxial anisotropy for the films on STO showed the presence of magnetoelastic anisotropy with magnetostriction constant $\approx$ (12.22$\pm$0.07)$\times 10^{-6}$ and (2.02$\pm$0.06)$\times 10^{-6}$, in addition to intrinsic magnetocrystalline anisotropy $\approx$ -1.72$\times 10^{6}$ erg/cm$^{3}$ and -3.94$\times 10^{6}$ erg/cm$^{3}$ for CFS and CMS, respectively. The single-domain phase diagram reveals a gradual transition from in-plane to out-of-plane orientation of magnetization with the decreasing film thickness. A maximum canting angle of 41.5$^{\circ}$ with respect to film plane is predicted for the magnetization of the thinnest (12 nm) CFS film on STO. The distinct behaviour of \overrightarrow{M} in the films with lower thickness on STO is attributed to strain-induced tetragonal distortion.

cond-mat.mtrl-sci

Effect of Thermal Annealing on Boron Diffusion, Micro-structural, Electrical and Magnetic properties of Laser Ablated CoFeB Thin Films

We report on Boron diffusion and subsequent crystallization of Co$_{40}$Fe$_{40}$B$_{20}$ (CoFeB) thin films on SiO$_2$/Si(001) substrate using pulsed laser deposition. Secondary ion mass spectroscopy reveals Boron diffusion at the interface in both amorphous and crystalline phase of CoFeB. High-resolution transmission electron microscopy reveals a small fraction of nano-crystallites embedded in the amorphous matrix of CoFeB. However, annealing at 400$^\circ$C results in crystallization of CoFe with \textit{bcc} structure along (110) orientation. As-deposited films are non-metallic in nature with the coercivity (H$_c$) of 5Oe while the films annealed at 400$^\circ$C are metallic with a H$_c$ of 135Oe.

cond-mat.mtrl-sci