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Surajit Das

Publications and source records attributed to Surajit Das.

At least 19 recordsLinked to original sources

From Signals to Causes: A Causal Signal Processing Framework for Robust and Interpretable Clinical Risk Prediction

Learning-based signal processing systems increasingly support high-stakes medical decisions using heterogeneous biomedical signals, including medical images, physiological time series, and clinical records. Despite strong predictive performance, many models rely on statistical correlations that are unstable across acquisition settings, patient populations, and institutional practices, limiting robustness, interpretability, and clinical trust. We advocate a causal signal processing perspective in which biomedical signals are treated as effects of latent generative mechanisms rather than as isolated predictive inputs. Using clinical risk prediction as a motivating example, we show how disease-related factors generate observable biomarkers, while acquisition processes act as confounders influencing signal appearance. In clinical disease risk prediction from chest CT scans and patient risk factors, correlational models may fail under scanner changes, whereas causal abstractions remain invariant. Building on this view, we propose a unifying conceptual framework integrating causal modeling with learning-based signal processing and neuro-symbolic reasoning. Statistical models extract multimodal representations that are mapped to interpretable causal abstractions and combined with symbolic knowledge encoding clinical risk factors and guidelines. This structure enables clinically grounded explanations, counterfactual reasoning about hypothetical interventions, and improved robustness to distribution shifts arising from changes in acquisition conditions or screening policies. Rather than introducing a specific algorithm, this article presents schematic causal structures and a comparative analysis of correlation-based, causal, and neuro-symbolic approaches to guide the design of robust and interpretable medical decision-support systems.

eess.SP

Extreme-Mass-Ratio Inspirals Embedded in Dark Matter Halo II: Chaotic Imprints in Gravitational Waves

We investigate the imprints of chaos in gravitational waves from extreme-mass-ratio inspirals configuration, where a stellar massive object, confined in a harmonic potential, orbits a supermassive Schwarzschild-like black hole embedded in a Dehnen-type dark matter halo. In our first paper [1], we demonstrated the system's transition from non-chaotic to chaotic dynamics by analyzing Poincar\'e sections, orbital evolution, and Lyapunov exponents across different energies and dark matter halo parameters. In this work, we compute the gravitational waveforms of the small celestial object along different chaotic and non-chaotic orbits by implementing the numerical kludge scheme. We further perform a spectral analysis of the gravitational waveforms from such orbits. In particular, we show that when the system is in a chaotic state, the gravitational wave signals are characterized by broader frequency spectra with finite widths, enhanced amplitude and energy emission rate, distinctly differentiating them from the signals generated during the system's non-chaotic state. Through recurrence analysis we also show that the time series of gravitational waveforms strain carry unique information on the motion of chaotic dynamics, which can be used to distinctly differentiate from non-chaotic to chaotic motion of the source. Furthermore, we discuss the potential detectability of these orbits for upcoming observatories like LISA, TianQin, and Taiji, emphasizing the significant potential for detecting chaotic imprints in gravitational waves to substantially enhance our understanding of chaotic dynamics in black hole physics and the dark matter environments of galactic nuclei.

gr-qc

Educators on the Frontline: Philosophical and Realistic Perspectives on Integrating ChatGPT into the Learning Space

The rapid emergence of Generative AI, particularly ChatGPT, has sparked a global debate on the future of education, often characterized by alarmism and speculation. Moving beyond this, this study investigates the structured, grounded perspectives of a key stakeholder group: university educators. It proposes a novel theoretical model that conceptualizes the educational environment as a "Learning Space" composed of seven subspaces to systematically identify the impact of AI integration. This framework was operationalized through a quantitative survey of 140 Russian university educators, with responses analyzed using a binary flagging system to measure acceptance across key indicators. The results reveal a strong but conditional consensus: a majority of educators support ChatGPT's integration, contingent upon crucial factors such as the transformation of assessment methods and the availability of plagiarism detection tools. However, significant concerns persist regarding its impact on critical thinking. Educators largely reject the notion that AI diminishes their importance, viewing their role as evolving from information-deliverer to facilitator of critical engagement. The study concludes that ChatGPT acts less as a destroyer of education and more as a catalyst for its necessary evolution, and proposes the PIPE Model (Pedagogy, Infrastructure, Policy, Education) as a strategic framework for its responsible integration. This research provides a data-driven, model-based analysis of educator attitudes, offering a nuanced alternative to the polarized discourse surrounding AI in education.

cs.CY

Extreme-Mass-Ratio Inspirals Embedded in Dark Matter Halo: Existence of Homoclinic Orbit and Horizon-Induced Chaos

We study the existence of homoclinic orbit and the onset of chaotic motion for a massive particle moving around a Schwarzschild-like black hole embedded in a Dehnen-(1,4,5/2) type dark matter halo, within the extreme-mass-ratio limit q=m/M<<1, where m and M are the masses of the particle and the central black hole, respectively. The presence of the halo modifies the spacetime curvature and consequently deforms the effective potential governing the particle's motion. Using the Hamiltonian formulation, we derive the conditions under which unstable circular orbit and the associated homoclinic trajectory arise, marking the separatrix between bound and plunging motion. By analyzing the effective potential and the corresponding phase-space structure, we identify the transition from regular to chaotic dynamics in the near-horizon region. Numerical analyses through Poincare sections and Lyapunov exponents calculations demonstrate that increasing the halo density, scale radius along with energy amplifies nonlinear effects which leads to chaos eventually. We demonstrate that within a dark matter halo environment, the dynamical stability of particle motion can be significantly altered without violating the universal surface gravity bound on chaos. This work provides a deeper understanding of horizon-induced chaos in astrophysically realistic environments and serves as a theoretical basis for exploring its possible imprints on gravitational wave signals in extreme-mass-ratio inspirals system.

gr-qc

Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed Representations

Accurate prediction of nuclear magnetic resonance (NMR) shielding with machine learning (ML) models remains a central challenge for data-driven spectroscopy. We present atomic variants of the Coulomb matrix (aCM) and bag-of-bonds (aBoB) descriptors, and extend them using radial basis functions (RBFs) to yield smooth, per-atom representations (aCM-RBF, aBoB-RBF). Local structural information is incorporated by augmenting each atomic descriptor with contributions from the n nearest neighbors, resulting in the family of descriptors, aCM-RBF(n) and aBoB-RBF(n). For 13C shielding prediction on the QM9NMR dataset (831,925 shielding values across 130,831 molecules), aBoB-RBF(4) achieves an out-of-sample mean error of 1.69 ppm, outperforming models reported in previous studies. While explicit three-body descriptors further reduce errors at a higher cost, aBoB-RBF(4) offers the best balance of accuracy and efficiency. Benchmarking on external datasets comprising larger molecules (GDBm, Drug12/Drug40, and pyrimidinone derivatives) confirms the robustness and transferability of aBoB-RBF(4), establishing it as a practical tool for ML-based NMR shielding prediction.

physics.chem-ph

Intelligent Software System for Low-Cost, Brightfield Segmentation: Algorithmic Implementation for Cytometric Auto-Analysis

Bright-field microscopy, a cost-effective solution for live-cell culture, is often the only resource available, along with standard CPUs, for many low-budget labs. The inherent challenges of bright-field images -- their noisiness, low contrast, and dynamic morphology -- coupled with a lack of GPU resources and complex software interfaces, hinder the desired research output. This article presents a novel microscopy image analysis framework designed for low-budget labs equipped with a standard CPU desktop. The Python-based program enables cytometric analysis of live, unstained cells in culture through an advanced computer vision and machine learning pipeline. Crucially, the framework operates on label-free data, requiring no manually annotated training data or training phase. It is accessible via a user-friendly, cross-platform GUI that requires no programming skills, while also providing a scripting interface for programmatic control and integration by developers. The end-to-end workflow performs semantic and instance segmentation, feature extraction, analysis, evaluation, and automated report generation. Its modular architecture supports easy maintenance and flexible integration while supporting both single-image and batch processing. Validated on several unstained cell types from the public dataset of livecells, the framework demonstrates superior accuracy and reproducibility compared to contemporary tools like Cellpose and StarDist. Its competitive segmentation speed on a CPU-based platform highlights its significant potential for basic research and clinical applications -- particularly in cell transplantation for personalised medicine and muscle regeneration therapies. The access to the application is available for reproducibility

q-bio.QM

MAB Optimizer for Estimating Math Question Difficulty via Inverse CV without NLP

The evolution of technology and education is driving the emergence of Intelligent & Autonomous Tutoring Systems (IATS), where objective and domain-agnostic methods for determining question difficulty are essential. Traditional human labeling is subjective, and existing NLP-based approaches fail in symbolic domains like algebra. This study introduces the Approach of Passive Measures among Educands (APME), a reinforcement learning-based Multi-Armed Bandit (MAB) framework that estimates difficulty solely from solver performance data -- marks obtained and time taken -- without requiring linguistic features or expert labels. By leveraging the inverse coefficient of variation as a risk-adjusted metric, the model provides an explainable and scalable mechanism for adaptive assessment. Empirical validation was conducted on three heterogeneous datasets. Across these diverse contexts, the model achieved an average R2 of 0.9213 and an average RMSE of 0.0584, confirming its robustness, accuracy, and adaptability to different educational levels and assessment formats. Compared with baseline approaches-such as regression-based, NLP-driven, and IRT models-the proposed framework consistently outperformed alternatives, particularly in purely symbolic domains. The findings highlight that (i) item heterogeneity strongly influences perceived difficulty, and (ii) variance in solver outcomes is as critical as mean performance for adaptive allocation. Pedagogically, the model aligns with Vygotskys Zone of Proximal Development by identifying tasks that balance challenge and attainability, supporting motivation while minimizing disengagement. This domain-agnostic, self-supervised approach advances difficulty tagging in IATS and can be extended beyond algebra wherever solver interaction data is available

cs.AI

Semi-Unsupervised Microscopy Segmentation with Fuzzy Logic and Spatial Statistics for Cross-Domain Analysis Using a GUI

Brightfield microscopy of unstained live cells is challenging due to low contrast, dynamic morphology, uneven illumination, and lack of labels. Deep learning achieved SOTA performance on stained, high-contrast images but needs large labeled datasets, expensive hardware, and fails under uneven illumination. This study presents a low-cost, lightweight, annotation-free segmentation method by introducing one-time calibration-assisted unsupervised framework adaptable across imaging modalities and image type. The framework determines background via spatial standard deviation from the local mean. Uncertain pixels are resolved using fuzzy logic, cumulative squared shift of nodal intensity, statistical features, followed by post-segmentation denoising calibration which is saved as a profile for reuse until noise pattern or object type substantially change. The program runs as a script or graphical interface for non-programmers. The method was rigorously evaluated using \textit{IoU}, \textit{F1-score}, and other metrics, with statistical significance confirmed via Wilcoxon signed-rank tests. On unstained brightfield myoblast (C2C12) images, it outperformed \textit{Cellpose 3.0} and \textit{StarDist}, improving IoU by up to 48\% (average IoU = 0.43, F1 = 0.60). In phase-contrast microscopy, it achieved a mean IoU of 0.69 and an F1-score of 0.81 on the \textit{LIVECell} dataset ($n = 3178$), with substantial expert agreement ($\kappa > 0.75$) confirming cross-modality robustness. Successful segmentation of laser-affected polymer surfaces further confirmed cross-domain robustness. By introducing the \textit{Homogeneous Image Plane} concept, this work provides a new theoretical foundation for training-free, annotation-free segmentation. The framework operates efficiently on CPU, avoids cell staining, and is practical for live-cell imaging and biomedical applications.

eess.IV

High-Throughput Low-Cost Segmentation of Brightfield Microscopy Live Cell Images

Live cell culture is crucial in biomedical studies for analyzing cell properties and dynamics in vitro. This study focuses on segmenting unstained live cells imaged with bright-field microscopy. While many segmentation approaches exist for microscopic images, none consistently address the challenges of bright-field live-cell imaging with high throughput, where temporal phenotype changes, low contrast, noise, and motion-induced blur from cellular movement remain major obstacles. We developed a low-cost CNN-based pipeline incorporating comparative analysis of frozen encoders within a unified U-Net architecture enhanced with attention mechanisms, instance-aware systems, adaptive loss functions, hard instance retraining, dynamic learning rates, progressive mechanisms to mitigate overfitting, and an ensemble technique. The model was validated on a public dataset featuring diverse live cell variants, showing consistent competitiveness with state-of-the-art methods, achieving 93% test accuracy and an average F1-score of 89% (std. 0.07) on low-contrast, noisy, and blurry images. Notably, the model was trained primarily on bright-field images with limited exposure to phase- contrast microscopy (<20%), yet it generalized effectively to the phase-contrast LIVECell dataset, demonstrating modality, robustness and strong performance. This highlights its potential for real- world laboratory deployment across imaging conditions. The model requires minimal compute power and is adaptable using basic deep learning setups such as Google Colab, making it practical for training on other cell variants. Our pipeline outperforms existing methods in robustness and precision for bright-field microscopy segmentation. The code and dataset are available for reproducibility 1.

q-bio.QM

Predicting ChatGPT Use in Assignments: Implications for AI-Aware Assessment Design

The rise of generative AI tools like ChatGPT has significantly reshaped education, sparking debates about their impact on learning outcomes and academic integrity. While prior research highlights opportunities and risks, there remains a lack of quantitative analysis of student behavior when completing assignments. Understanding how these tools influence real-world academic practices, particularly assignment preparation, is a pressing and timely research priority. This study addresses this gap by analyzing survey responses from 388 university students, primarily from Russia, including a subset of international participants. Using the XGBoost algorithm, we modeled predictors of ChatGPT usage in academic assignments. Key predictive factors included learning habits, subject preferences, and student attitudes toward AI. Our binary classifier demonstrated strong predictive performance, achieving 80.1\% test accuracy, with 80.2\% sensitivity and 79.9\% specificity. The multiclass classifier achieved 64.5\% test accuracy, 64.6\% weighted precision, and 64.5\% recall, with similar training scores, indicating potential data scarcity challenges. The study reveals that frequent use of ChatGPT for learning new concepts correlates with potential overreliance, raising concerns about long-term academic independence. These findings suggest that while generative AI can enhance access to knowledge, unchecked reliance may erode critical thinking and originality. We propose discipline-specific guidelines and reimagined assessment strategies to balance innovation with academic rigor. These insights can guide educators and policymakers in ethically and effectively integrating AI into education.

cs.CY

Dynamical analog spacetimes from nonlinear perturbations in a topological material

Emergent spacetime analogs in condensed matter systems have opened a fascinating window into simulating aspects of gravitational physics in controlled laboratory environments. In this work, we develop a comprehensive nonlinear analog gravity framework within a topological material, incorporating the impact of Berry curvature on the hydrodynamic flow of electrons. Unlike prevalent studies in existing literature limited to linear perturbations, we derive and analyze a fully nonlinear wave equation governing radial perturbations of density and velocity fields, which dynamically generate an effective acoustic metric. Taking the example of graphene as a representative system, and calculating its properties from first principles, we numerically demonstrate the formation of evolving acoustic horizons and quantify analog Hawking temperatures in experimentally accessible regimes. Our findings suggest that topological materials can serve as versatile platforms to probe rich gravitational phenomena, including horizon dynamics and quasi-thermal emission, beyond conventional linear approximations. This work lays the groundwork for exploring nonlinear emergent spacetime in a broad class of quantum materials, bridging condensed matter physics and gravitational analogs.

gr-qc

Hawking Temperature of Massive Charged Ads Black Hole: a Topological Treatment

In this work, we investigate the Hawking temperature of a charged Ads black hole (spherically symmetric) on the basis of a completely topological method introduced by Robson, Villari, and Biancalana (RVB). This topological method can give the exact Hawking temperature of the charged Ads black hole. We have also derived the Hawking temperature of a charged Ads black hole considering massive gravity. Due to the presence of mass term in the metric function of the charged Ads black hole in massive gravity, the effect of mass term can't be neglected when calculating the Hawking temperature. In massive gravity, the accurate Hawking temperature can be obtained by including an integral constant term, which can be derived from the standard definition.

gr-qc

Buchdahl stars and bounds with cosmological constant

The Schwarzschild interior solution, when combined with the assumption of a finite central pressure, leads to the well-known Buchdahl bound. This bound establishes an upper limit on the mass-to-radius ratio of an object, which is equivalent to imposing an upper limit on the gravitational potential. Remarkably, this limit exhibits considerable universality, as it applies to a broader class of solutions beyond the original Schwarzschild interior metric. By reversing this argument, one can define the most compact horizonless object that satisfies this gravitational bound. Intriguingly, the same bound arises when applying the Virial theorem to an appropriately chosen combination of gravitational and potential energy. In this work, we explore the generalised Buchdahl compactness bound in the presence of a cosmological constant. We investigate its implications, define a suitable gravitational energy and an associated potential energy that incorporate the cosmological term, and demonstrate that the universality of the Buchdahl bound persists. However, we also observe that different bounds emerge depending on the chosen approach.

gr-qc

Machine-Learned Potentials for Solvation Modeling

Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles remains difficult due to the complex interplay of interactions and unfavorable computational scaling of first-principles treatment with system size. Machine-learned potentials (MLPs) have recently emerged as efficient surrogates for quantum chemistry methods, offering first-principles accuracy at greatly reduced computational cost. MLPs approximate the underlying potential energy surface, enabling efficient computation of energies and forces in solvated systems, and are capable of accounting for effects such as hydrogen bonding, long-range polarization, and conformational changes. This review surveys the development and application of MLPs in solvation modeling. We summarize the theoretical basis of MLP-based energy and force predictions and present a classification of MLPs based on training targets, model types, and design choices related to architectures, descriptors, and training protocols. Integration into established solvation workflows is discussed, with case studies spanning small molecules, interfaces, and reactive systems. We conclude by outlining open challenges and future directions toward transferable, robust, and physically grounded MLPs for solvation-aware atomistic modeling.

physics.chem-ph

Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms

Fifth-generation organic light-emitting diodes exhibit delayed fluorescence even at low temperatures, enabled by exothermic reverse intersystem crossing from a negative singlet-triplet gap (STG), where the first excited singlet lies anomalously below the triplet. This phenomenon -- termed delayed fluorescence from inverted singlet and triplet states (DFIST) -- has been experimentally confirmed only in two triangular molecules with a 12-annulene periphery and a central nitrogen atom. Here, we report a high-throughput virtual screening of 30,797 BN-substituted polycyclic aromatic hydrocarbons derived from 77 parent scaffolds (2--6 rings). Using a multi-level workflow combining structural stability criteria with accurate L-CC2 excited-state calculations, we identify 72 heteroaromatic candidates with STGs$<0$. Notably, this includes BN-helicenes, where inversion arises from through-space charge-transfer states. Several systems exhibit non-zero oscillator strengths, supporting their potential as fluorescent emitters. Our findings reveal new design motifs for DFIST beyond known frameworks, expanding the chemical space for next-generation emitters based on heteroatom-embedded aromatic systems.

physics.chem-ph

Influence of Pseudo-Jahn-Teller Activity on the Singlet-Triplet Gap of Azaphenalenes

We analyze the possibility of symmetry-lowering induced by pseudo-Jahn--Teller interactions in six previously studied azaphenalenes that are known to have their first excited singlet state (S$_1$) lower in energy than the triplet state (T$_1$). The primary aim of this study is to explore whether Hund's rule violation is observed in these molecules when their structures are distorted from $C_{\rm 2v}$ or $D_{\rm 3h}$ point group symmetries by vibronic coupling. Along two interatomic distances connecting these point groups to their subgroups $C_{\rm s}$ or $C_{\rm 3h}$, we relaxed the other internal degrees of freedom and calculated two-dimensional potential energy subsurfaces. The many-body perturbation theory (MP2) suggests that the high-symmetry structures are the energy minima for all six systems. However, single-point energy calculations using the coupled-cluster method (CCSD(T)) indicate symmetry lowering in four cases. The singlet-triplet energy gap plotted on the potential energy surface also shows variations when deviating from high-symmetry structures. A full geometry optimization at the CCSD(T) level with the cc-pVTZ basis set reveals that the $D_{\rm 3h}$ structure of cyclazine (1AP) is a saddle point, connecting two equivalent minima of $C_{\rm 3h}$ symmetry undergoing rapid automerization. The combined effects of symmetry lowering and high-level corrections result in a nearly zero singlet-triplet gap for the $C_{\rm 3h}$ structure of cyclazine. Azaphenalenes containing nitrogen atoms at electron-deficient sites -- 2AP, 3AP, and 4AP -- exhibit more pronounced in-plane structural distortion; the effect is captured by the long-range exchange-interaction corrected DFT method, $\omega$B97XD. Excited state calculations of these systems indicate that in their low-symmetry energy minima, T$_1$ is indeed lower in energy than S$_1$, upholding the validity of Hund's rule.

physics.chem-ph

Chemical Space-Informed Machine Learning Models for Rapid Predictions of X-ray Photoelectron Spectra of Organic Molecules

We present machine learning models based on kernel-ridge regression for predicting X-ray photoelectron spectra of organic molecules originating from the $K$-shell ionization energies of carbon (C), nitrogen (N), oxygen (O), and fluorine (F) atoms. We constructed the training dataset through high-throughput calculations of $K$-shell core-electron binding energies (CEBEs) for 12,880 small organic molecules in the bigQM7$\omega$ dataset, employing the $\Delta$-SCF formalism coupled with meta-GGA-DFT and a variationally converged basis set. The models are cost-effective, as they require the atomic coordinates of a molecule generated using universal force fields while estimating the target-level CEBEs corresponding to DFT-level equilibrium geometry. We explore transfer learning by utilizing the atomic environment feature vectors learned using a graph neural network framework in kernel-ridge regression. Additionally, we enhance accuracy within the $\Delta$-machine learning framework by leveraging inexpensive baseline spectra derived from Kohn--Sham eigenvalues. When applied to 208 combinatorially substituted uracil molecules larger than those in the training set, our analyses suggest that the models may not provide quantitatively accurate predictions of CEBEs but offer a strong linear correlation relevant for virtual high-throughput screening. We present the dataset and models as the Python module, ${\tt cebeconf}$, to facilitate further explorations.

physics.chem-ph

Near-horizon chaos beyond Einstein gravity

We investigate chaos in the dynamics of massless particles near the horizon of static spherically symmetric black holes in two well-motivated models of $f(R)$ gravity. In both these models, we probe chaos in the particle trajectories (under suitable harmonic confinement) in the vicinity of the black hole horizons, for a set of initial conditions. The particle trajectories, associated Poincar\'e sections, and Lyapunov exponents clearly illustrate the role played by the black hole horizon in the growth of chaos. We find that with increasing energy, the particle trajectories explore regions closer to the black hole horizon, with reduced overlap between two initially close trajectories. We demonstrate how this energy range is controlled by the parameters of the modified gravity theory under consideration. The growth of chaos in such a classical setting is known to respect a surface gravity bound arising from universal aspects of particle dynamics close to the black hole horizon [K. Hashimoto and N. Tanahashi, Phys. Rev. D 95, 024007 (2017)], analogous to the quantum Maldacena, Shenker, and Stanford bound [J. Maldacena et al., J. High Energy Phys. 08 (2016) 106]. Interestingly, both models studied in our work respect the bound, in contrast to some of the other models of $f(R)$ gravity in the existing literature. The work serves as a motivation to use chaos as an additional tool to probe Einstein gravity in the strong gravity regime in the vicinity of black hole horizons.

gr-qc