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Oct 10

The first measurements of carbon isotopic ratios in post-RGB stars: SZ Mon and DF Cyg. E-iSpec: A spectral analysis tool to derive elemental abundances and isotopic ratios for evolved stars

Dusty post-red giant branch (post-RGB) stars are low- and intermediate-mass stars where the RGB evolution was prematurely terminated by a poorly understood binary interaction. These binary stars are considered to be low-luminosity analogues of post-asymptotic giant branch (post-AGB) binary stars. In this study, we investigated the chemical composition of two dusty post-RGB binary stars, SZ Mon and DF Cyg, using multi-wavelength spectroscopic data from HERMES/Mercator (optical) and the APOGEE survey (near-infrared). Owing to challenges posed by existing spectral analysis tools for the study of evolved stars with complex atmospheres, we developed E-iSpec: a dedicated spectral analysis tool for evolved stars, to consistently determine atmospheric parameters, elemental abundances, and carbon isotopic ratios. Our abundance analysis revealed that observed depletion patterns and estimated depletion efficiencies resemble those found in post-AGB binary stars. However, the onset of chemical depletion in post-RGB targets occurs at higher condensation temperatures (T_{rm turn-off, post-RGB}approx1400 K), than in most post-AGB stars (T_{rm turn-off, post-AGB}approx1100 K). Additionally, our study resulted in the first estimates of carbon isotopic ratios for post-RGB stars (^{12}C/^{13}C_{rm SZ Mon}=8pm4, ^{12}C/^{13}C_{rm DF Cyg}=12pm3). We found that the observationally derived CNO abundances and the carbon isotopic ratios of our post-RGB binary targets are in good agreement with theoretical predictions from the ATON single star evolutionary models involving first dredge-up and moderately-deep extra mixing. This agreement emphasises that in post-RGB binary targets, the observed CNO abundances reflect the chemical composition expected from single star nucleosynthesis (i.e., convective and non-convective mixing processes) occurring during the RGB phase before it is terminated.

  • 7 authors
·
Mar 14, 2024

Probing X-ray Timing and Spectral Variability in the Blazar PKS 2155-304 Over a Decade of XMM-Newton Observations

Blazars, a class of active galactic nuclei (AGN) powered by supermassive black holes, are known for their remarkable variability across multiple timescales and wavelengths. With advancements in both ground- and space-based telescopes, our understanding of AGN central engines has significantly improved. However, the mechanisms driving this variability remain elusive, and continue to fascinate both theorists and observers alike. The primary objective of this study is to constrain the X-ray variability properties of the TeV blazar PKS 2155-304. We conduct a comprehensive X-ray spectral and timing analysis, focusing on both long-term and intra-day variability. This analysis uses data from 22 epochs of XMM-Newton EPIC-pn observations, collected over 15 years (2000-2014). To investigate the variability of the source, we applied both timing and spectral analyses. For the timing analysis, we estimated fractional variability, variability amplitude, minimum variability timescales, flux distribution, and power spectral density (PSD). In the spectral analysis, we fitted the X-ray spectra using power-law, log-parabola, and broken power-law (BPL) models to determine the best-fitting parameters. Additionally, we studied the hardness ratio (HR). We observed moderate intra-day variability in most of the light curves. Seven out of the twenty-two observations showed a clear bimodal flux distribution, indicating the presence of two distinct flux states. Our analysis revealed a variable power-law PSD slope. Most HR plots did not show significant variation with flux, except for one observation (OBSID 0124930501), where HR increased with flux (Count/s). The fitted X-ray spectra favored the BPL model for the majority of observations. The findings of this work shed light on the intraday variability of blazars, providing insights into the non-thermal jet processes that drive the observed flux variations.

  • 8 authors
·
Oct 2, 2024

Evolution of the Accretion Disk and Corona During the Outburst of the Neutron Star Transient MAXI J1807+132

Low-mass X-ray binaries with a neutron star as the primary object show a complex array of phenomenology during outbursts. The observed variability in X-ray emission primarily arises from changes in the innermost regions of the accretion disk, neutron star surface, and corona. In this work, we present the results of a comprehensive X-ray spectral and timing analysis of the neutron star transient MAXI J1807+132 during its 2023 outburst using data from the NICER observatory. The outburst is marked by a very rapid rise in the count rate by about a factor of 20 in a day. The source undergoes full state transitions and displays hysteresis effect in the hardness and rms intensity diagrams. Spectral analysis with a three-component model is consistent with disk truncation during the hard states and reaching the last stable orbit during the intermediate and soft states. We discuss the different values of the last stable radius in the context of possible distance of the source and magnetic field strength. The characteristic frequencies throughout the hard and intermediate states are found to be strongly correlated with the inner radius of the disk. Together with the spectral and fast variability properties, we attempt to trace the evolution of the size of the corona along the outburst. Following the main outburst, the source undergoes a high amplitude reflare wherein it shows a complex behavior with relatively high variability (10 %), but low hardness.

  • 7 authors
·
Dec 11, 2024

Transform Once: Efficient Operator Learning in Frequency Domain

Spectral analysis provides one of the most effective paradigms for information-preserving dimensionality reduction, as simple descriptions of naturally occurring signals are often obtained via few terms of periodic basis functions. In this work, we study deep neural networks designed to harness the structure in frequency domain for efficient learning of long-range correlations in space or time: frequency-domain models (FDMs). Existing FDMs are based on complex-valued transforms i.e. Fourier Transforms (FT), and layers that perform computation on the spectrum and input data separately. This design introduces considerable computational overhead: for each layer, a forward and inverse FT. Instead, this work introduces a blueprint for frequency domain learning through a single transform: transform once (T1). To enable efficient, direct learning in the frequency domain we derive a variance-preserving weight initialization scheme and investigate methods for frequency selection in reduced-order FDMs. Our results noticeably streamline the design process of FDMs, pruning redundant transforms, and leading to speedups of 3x to 10x that increase with data resolution and model size. We perform extensive experiments on learning the solution operator of spatio-temporal dynamics, including incompressible Navier-Stokes, turbulent flows around airfoils and high-resolution video of smoke. T1 models improve on the test performance of FDMs while requiring significantly less computation (5 hours instead of 32 for our large-scale experiment), with over 20% reduction in average predictive error across tasks.

  • 7 authors
·
Nov 25, 2022

How Instruction and Reasoning Data shape Post-Training: Data Quality through the Lens of Layer-wise Gradients

As the post-training of large language models (LLMs) advances from instruction-following to complex reasoning tasks, understanding how different data affect finetuning dynamics remains largely unexplored. In this paper, we present a spectral analysis of layer-wise gradients induced by low/high-quality instruction and reasoning data for LLM post-training. Our analysis reveals that widely-studied metrics for data evaluation, e.g., IFD, InsTag, Difficulty, and Reward, can be explained and unified by spectral properties computed from gradients' singular value decomposition (SVD). Specifically, higher-quality data are usually associated with lower nuclear norms and higher effective ranks. Notably, effective rank exhibits better robustness and resolution than nuclear norm in capturing subtle quality differences. For example, reasoning data achieves substantially higher effective ranks than instruction data, implying richer gradient structures on more complex tasks. Our experiments also highlight that models within the same family share similar gradient patterns regardless of their sizes, whereas different model families diverge significantly. Providing a unified view on the effects of data quality across instruction and reasoning data, this work illuminates the interplay between data quality and training stability, shedding novel insights into developing better data exploration strategies for post-training.

  • 4 authors
·
Apr 14 2

EigenShield: Causal Subspace Filtering via Random Matrix Theory for Adversarially Robust Vision-Language Models

Vision-Language Models (VLMs) inherit adversarial vulnerabilities of Large Language Models (LLMs), which are further exacerbated by their multimodal nature. Existing defenses, including adversarial training, input transformations, and heuristic detection, are computationally expensive, architecture-dependent, and fragile against adaptive attacks. We introduce EigenShield, an inference-time defense leveraging Random Matrix Theory to quantify adversarial disruptions in high-dimensional VLM representations. Unlike prior methods that rely on empirical heuristics, EigenShield employs the spiked covariance model to detect structured spectral deviations. Using a Robustness-based Nonconformity Score (RbNS) and quantile-based thresholding, it separates causal eigenvectors, which encode semantic information, from correlational eigenvectors that are susceptible to adversarial artifacts. By projecting embeddings onto the causal subspace, EigenShield filters adversarial noise without modifying model parameters or requiring adversarial training. This architecture-independent, attack-agnostic approach significantly reduces the attack success rate, establishing spectral analysis as a principled alternative to conventional defenses. Our results demonstrate that EigenShield consistently outperforms all existing defenses, including adversarial training, UNIGUARD, and CIDER.

  • 6 authors
·
Feb 20 1

Discovering Interpretable Directions in the Semantic Latent Space of Diffusion Models

Denoising Diffusion Models (DDMs) have emerged as a strong competitor to Generative Adversarial Networks (GANs). However, despite their widespread use in image synthesis and editing applications, their latent space is still not as well understood. Recently, a semantic latent space for DDMs, coined `h-space', was shown to facilitate semantic image editing in a way reminiscent of GANs. The h-space is comprised of the bottleneck activations in the DDM's denoiser across all timesteps of the diffusion process. In this paper, we explore the properties of h-space and propose several novel methods for finding meaningful semantic directions within it. We start by studying unsupervised methods for revealing interpretable semantic directions in pretrained DDMs. Specifically, we show that global latent directions emerge as the principal components in the latent space. Additionally, we provide a novel method for discovering image-specific semantic directions by spectral analysis of the Jacobian of the denoiser w.r.t. the latent code. Next, we extend the analysis by finding directions in a supervised fashion in unconditional DDMs. We demonstrate how such directions can be found by relying on either a labeled data set of real images or by annotating generated samples with a domain-specific attribute classifier. We further show how to semantically disentangle the found direction by simple linear projection. Our approaches are applicable without requiring any architectural modifications, text-based guidance, CLIP-based optimization, or model fine-tuning.

  • 4 authors
·
Mar 20, 2023

Forecasting Trajectory and Behavior of Road-Agents Using Spectral Clustering in Graph-LSTMs

We present a novel approach for traffic forecasting in urban traffic scenarios using a combination of spectral graph analysis and deep learning. We predict both the low-level information (future trajectories) as well as the high-level information (road-agent behavior) from the extracted trajectory of each road-agent. Our formulation represents the proximity between the road agents using a weighted dynamic geometric graph (DGG). We use a two-stream graph-LSTM network to perform traffic forecasting using these weighted DGGs. The first stream predicts the spatial coordinates of road-agents, while the second stream predicts whether a road-agent is going to exhibit overspeeding, underspeeding, or neutral behavior by modeling spatial interactions between road-agents. Additionally, we propose a new regularization algorithm based on spectral clustering to reduce the error margin in long-term prediction (3-5 seconds) and improve the accuracy of the predicted trajectories. Moreover, we prove a theoretical upper bound on the regularized prediction error. We evaluate our approach on the Argoverse, Lyft, Apolloscape, and NGSIM datasets and highlight the benefits over prior trajectory prediction methods. In practice, our approach reduces the average prediction error by approximately 75% over prior algorithms and achieves a weighted average accuracy of 91.2% for behavior prediction. Additionally, our spectral regularization improves long-term prediction by up to 70%.

  • 7 authors
·
Dec 2, 2019

An X-ray Significantly Variable, Luminous, Type 2 Quasar at z = 2.99 with a Massive Host Galaxy

We present a comprehensive X-ray analysis and spectral energy distribution (SED) fitting of WISEA J171419.96+602724.6, an extremely luminous type 2 quasar at z = 2.99. The source was suggested as a candidate Compton-thick (column density N_{rm H}>1.5 times 10^{24} cm^{-2}) quasar by a short XMM-Newton observation in 2011. We recently observed the source with deep NuSTAR and XMM-Newton exposures in 2021 and found that the source has a lower obscuration of N_{rm H}sim5 times 10^{22} cm^{-2} with an about four times lower flux. The two epochs of observations suggested that the source was significantly variable in X-ray obscuration, flux, and intrinsic luminosity at 2-3~sigma in less than 2.5 years (in the source rest frame). We performed SED fitting of this source using CIGALE thanks to its great availability of multiwavelength data (from hard X-rays to radio). The source is very luminous with a bolometric luminosity of L_{rm BOL}sim 2.5 times 10^{47} erg s^{-1}. Its host galaxy has a huge star formation rate (SFR) of sim1280 Solar mass yr^{-1} and a huge stellar mass of sim1.1 times 10^{12} Solar mass. The correlation between the SFR and stellar mass of this source is consistent with what was measured in the high-z quasars. It is also consistent with what was measured in the main-sequence star-forming galaxies, suggesting that the presence of the active nucleus in our target does not enhance or suppress the SFR of its host galaxy. The source is an Infrared hyper-luminous, obscured galaxy with significant amount of hot dust in its torus and shares many similar properties with hot, dust obscured galaxies.

  • 11 authors
·
Sep 3, 2024

Robust Spectral Anomaly Detection in EELS Spectral Images via Three Dimensional Convolutional Variational Autoencoders

We introduce a Three-Dimensional Convolutional Variational Autoencoder (3D-CVAE) for automated anomaly detection in Electron Energy Loss Spectroscopy Spectrum Imaging (EELS-SI) data. Our approach leverages the full three-dimensional structure of EELS-SI data to detect subtle spectral anomalies while preserving both spatial and spectral correlations across the datacube. By employing negative log-likelihood loss and training on bulk spectra, the model learns to reconstruct bulk features characteristic of the defect-free material. In exploring methods for anomaly detection, we evaluated both our 3D-CVAE approach and Principal Component Analysis (PCA), testing their performance using Fe L-edge peak shifts designed to simulate material defects. Our results show that 3D-CVAE achieves superior anomaly detection and maintains consistent performance across various shift magnitudes. The method demonstrates clear bimodal separation between normal and anomalous spectra, enabling reliable classification. Further analysis verifies that lower dimensional representations are robust to anomalies in the data. While performance advantages over PCA diminish with decreasing anomaly concentration, our method maintains high reconstruction quality even in challenging, noise-dominated spectral regions. This approach provides a robust framework for unsupervised automated detection of spectral anomalies in EELS-SI data, particularly valuable for analyzing complex material systems.

  • 3 authors
·
Dec 16, 2024

Utilizing Wavelet Transform in the Analysis of Scaling Dynamics for Milk Quality Evaluation

Food safety and quality are paramount concerns worldwide, especially concerning nutritional quality and its impact on human health. Ensuring the accuracy and efficiency of milk quality assessment is vital for maintaining the quality of dairy farm produce. Milk spectral data, Mid-infrared spectra (MIRS) of milk samples, are frequently employed for milk quality evaluations, encompassing various milk quality parameters. However, conventional milk quality analyses have overlooked the scaling nature, known as stochastic similarity in different scales, inherent in milk spectral data. Wavelet transforms are among the tools used in these analyses, although they are primarily used as data pre-processing techniques without fully realizing their potential in extracting valuable insights. The primary purpose of this study is to demonstrate the importance of accounting for scaling properties in assessing milk quality. A set of 12 descriptors is computed to characterize scaling properties in milk spectral data within the wavelet domain. These descriptors are then assessed for their effectiveness in milk quality assessments utilizing 18 different milk quality parameters. They notably demonstrated comparable performance to existing methods while utilizing fewer features when applied to an MIRS dataset. This innovative approach holds substantial promise for advancing the field of milk quality assessment, offering a means to achieve more accurate and efficient evaluations while shedding light on previously unexplored aspects of milk spectral data.

  • 2 authors
·
Dec 15, 2023

\texttt{simple-idealized-1d-nlse}: Pseudo-Spectral Solver for the 1D Nonlinear Schrödinger Equation

We present an open-source Python implementation of an idealized high-order pseudo-spectral solver for the one-dimensional nonlinear Schr\"odinger equation (NLSE). The solver combines Fourier spectral spatial discretization with an adaptive eighth-order Dormand-Prince time integration scheme to achieve machine-precision conservation of mass and near-perfect preservation of momentum and energy for smooth solutions. The implementation accurately reproduces fundamental NLSE phenomena including soliton collisions with analytically predicted phase shifts, Akhmediev breather dynamics, and the development of modulation instability from noisy initial conditions. Four canonical test cases validate the numerical scheme: single soliton propagation, two-soliton elastic collision, breather evolution, and noise-seeded modulation instability. The solver employs a 2/3 dealiasing rule with exponential filtering to prevent aliasing errors from the cubic nonlinearity. Statistical analysis using Shannon, R\'enyi, and Tsallis entropies quantifies the spatio-temporal complexity of solutions, while phase space representations reveal the underlying coherence structure. The implementation prioritizes code transparency and educational accessibility over computational performance, providing a valuable pedagogical tool for exploring nonlinear wave dynamics. Complete source code, documentation, and example configurations are freely available, enabling reproducible computational experiments across diverse physical contexts where the NLSE governs wave evolution, including nonlinear optics, Bose-Einstein condensates, and ocean surface waves.

  • 5 authors
·
Sep 6

Frequency-Specific Neural Response and Cross-Correlation Analysis of Envelope Following Responses to Native Speech and Music Using Multichannel EEG Signals: A Case Study

Although native speech and music envelope following responses (EFRs) play a crucial role in auditory processing and cognition, their frequency profile, such as the dominating frequency and spectral coherence, is largely unknown. We have assumed that the auditory pathway - which transmits envelope components of speech and music to the scalp through time-varying neurophysiological processes - is a linear time-varying system, with the envelope and the multi-channel EEG responses as excitation and response, respectively. This paper investigates the transfer function of this system through two analytical techniques - time-averaged spectral responses and cross-spectral density - in the frequency domain at four different positions of the human scalp. Our findings suggest that alpha (8-11 Hz), lower gamma (53-56 Hz), and higher gamma (78-81 Hz) bands are the peak responses of the system. These frequently appearing dominant frequency responses may be the key components of familiar speech perception, maintaining attention, binding acoustic features, and memory processing. The cross-spectral density, which reflects the spatial neural coherence of the human brain, shows that 10-13 Hz, 27-29 Hz, and 62-64 Hz are common for all channel pairs. As neural coherences are frequently observed in these frequencies among native participants, we suggest that these distributed neural processes are also dominant in native speech and music perception.

  • 4 authors
·
Jul 7

Eigenspectrum Analysis of Neural Networks without Aspect Ratio Bias

Diagnosing deep neural networks (DNNs) through the eigenspectrum of weight matrices has been an active area of research in recent years. At a high level, eigenspectrum analysis of DNNs involves measuring the heavytailness of the empirical spectral densities (ESD) of weight matrices. It provides insight into how well a model is trained and can guide decisions on assigning better layer-wise training hyperparameters. In this paper, we address a challenge associated with such eigenspectrum methods: the impact of the aspect ratio of weight matrices on estimated heavytailness metrics. We demonstrate that matrices of varying sizes (and aspect ratios) introduce a non-negligible bias in estimating heavytailness metrics, leading to inaccurate model diagnosis and layer-wise hyperparameter assignment. To overcome this challenge, we propose FARMS (Fixed-Aspect-Ratio Matrix Subsampling), a method that normalizes the weight matrices by subsampling submatrices with a fixed aspect ratio. Instead of measuring the heavytailness of the original ESD, we measure the average ESD of these subsampled submatrices. We show that measuring the heavytailness of these submatrices with the fixed aspect ratio can effectively mitigate the aspect ratio bias. We validate our approach across various optimization techniques and application domains that involve eigenspectrum analysis of weights, including image classification in computer vision (CV) models, scientific machine learning (SciML) model training, and large language model (LLM) pruning. Our results show that despite its simplicity, FARMS uniformly improves the accuracy of eigenspectrum analysis while enabling more effective layer-wise hyperparameter assignment in these application domains. In one of the LLM pruning experiments, FARMS reduces the perplexity of the LLaMA-7B model by 17.3% when compared with the state-of-the-art method.

  • 4 authors
·
Jun 6

Analysis of Two Models for the Angular Structure of the Outflows Producing the Swift/XRT "Larger-Angle Emission" of Gamma-Ray Bursts

The instantaneous emission from a relativistic surface endowed with a Lorentz factor Gamma that decreases away from the outflow symmetry axis can naturally explain the three phases observed by Swift/XRT in GRBs and their afterglows (GRB tail, afterglow plateau and post-plateau). We expand the analytical formalism of the "Larger-Angle Emission" model previously developed for "Power-Law" outflows to "n-Exponential" outflows (e.g. exponential with n=1 and Gaussian with n=2) and compare their abilities to account for the X-ray emission of XRT afterglows. We assume power-law Gamma-dependences of two spectral characteristics (peak-energy and peak intensity) and find that, unlike Power-Law outflows, n-Exponential outflows cannot account for plateaus with a temporal dynamical range larger than 100. To include all information existing in the Swift/XRT measurements of X-ray aferglows (0.3-10 keV unabsorbed flux and effective spectral slope), we calculate 0.3 keV and 10 keV light-curves using a broken power-law emission spectrum of peak-energy and low-and high-energy slopes that are derived from the effective slope measured by XRT. This economical peak-energy determination is found to be consistent with more expensive spectral fits. The angular distributions of the Lorentz factor, comoving frame peak-energy, and peak-intensity (Gamma (theta), E'_p (theta), i'_p(theta)) constrain the (yet-to-be determined) convolution of various features of the production of relativistic jets by solar-mass black-holes and of their propagation through the progenitor/circumburst medium, while the E'_p (Gamma) and i'_p (Gamma) dependences may constrain the GRB dissipation mechanism and the GRB emission process.

  • 1 authors
·
May 9

Solving High-Dimensional PDEs with Latent Spectral Models

Deep models have achieved impressive progress in solving partial differential equations (PDEs). A burgeoning paradigm is learning neural operators to approximate the input-output mappings of PDEs. While previous deep models have explored the multiscale architectures and various operator designs, they are limited to learning the operators as a whole in the coordinate space. In real physical science problems, PDEs are complex coupled equations with numerical solvers relying on discretization into high-dimensional coordinate space, which cannot be precisely approximated by a single operator nor efficiently learned due to the curse of dimensionality. We present Latent Spectral Models (LSM) toward an efficient and precise solver for high-dimensional PDEs. Going beyond the coordinate space, LSM enables an attention-based hierarchical projection network to reduce the high-dimensional data into a compact latent space in linear time. Inspired by classical spectral methods in numerical analysis, we design a neural spectral block to solve PDEs in the latent space that approximates complex input-output mappings via learning multiple basis operators, enjoying nice theoretical guarantees for convergence and approximation. Experimentally, LSM achieves consistent state-of-the-art and yields a relative gain of 11.5% averaged on seven benchmarks covering both solid and fluid physics. Code is available at https://github.com/thuml/Latent-Spectral-Models.

  • 5 authors
·
Jan 29, 2023

Zero-Shot Multi-Spectral Learning: Reimagining a Generalist Multimodal Gemini 2.5 Model for Remote Sensing Applications

Multi-spectral imagery plays a crucial role in diverse Remote Sensing applications including land-use classification, environmental monitoring and urban planning. These images are widely adopted because their additional spectral bands correlate strongly with physical materials on the ground, such as ice, water, and vegetation. This allows for more accurate identification, and their public availability from missions, such as Sentinel-2 and Landsat, only adds to their value. Currently, the automatic analysis of such data is predominantly managed through machine learning models specifically trained for multi-spectral input, which are costly to train and support. Furthermore, although providing a lot of utility for Remote Sensing, such additional inputs cannot be used with powerful generalist large multimodal models, which are capable of solving many visual problems, but are not able to understand specialized multi-spectral signals. To address this, we propose a training-free approach which introduces new multi-spectral data in a Zero-Shot-only mode, as inputs to generalist multimodal models, trained on RGB-only inputs. Our approach leverages the multimodal models' understanding of the visual space, and proposes to adapt to inputs to that space, and to inject domain-specific information as instructions into the model. We exemplify this idea with the Gemini2.5 model and observe strong Zero-Shot performance gains of the approach on popular Remote Sensing benchmarks for land cover and land use classification and demonstrate the easy adaptability of Gemini2.5 to new inputs. These results highlight the potential for geospatial professionals, working with non-standard specialized inputs, to easily leverage powerful multimodal models, such as Gemini2.5, to accelerate their work, benefiting from their rich reasoning and contextual capabilities, grounded in the specialized sensor data.

  • 7 authors
·
Sep 23 2

NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization

Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures remains a labor-intensive and expertise-dependent process, particularly for complex or novel compounds. Although recent methods have been proposed for molecular structure elucidation, they often underperform in real-world applications due to inherent algorithmic limitations and limited high-quality data. Here, we present NMR-Solver, a practical and interpretable framework for the automated determination of small organic molecule structures from ^1H and ^{13}C NMR spectra. Our method introduces an automated framework for molecular structure elucidation, integrating large-scale spectral matching with physics-guided fragment-based optimization that exploits atomic-level structure-spectrum relationships in NMR. We evaluate NMR-Solver on simulated benchmarks, curated experimental data from the literature, and real-world experiments, demonstrating its strong generalization, robustness, and practical utility in challenging, real-life scenarios. NMR-Solver unifies computational NMR analysis, deep learning, and interpretable chemical reasoning into a coherent system. By incorporating the physical principles of NMR into molecular optimization, it enables scalable, automated, and chemically meaningful molecular identification, establishing a generalizable paradigm for solving inverse problems in molecular science.

  • 9 authors
·
Aug 30

Effective Spectral Unmixing via Robust Representation and Learning-based Sparsity

Hyperspectral unmixing (HU) plays a fundamental role in a wide range of hyperspectral applications. It is still challenging due to the common presence of outlier channels and the large solution space. To address the above two issues, we propose a novel model by emphasizing both robust representation and learning-based sparsity. Specifically, we apply the ell_{2,1}-norm to measure the representation error, preventing outlier channels from dominating our objective. In this way, the side effects of outlier channels are greatly relieved. Besides, we observe that the mixed level of each pixel varies over image grids. Based on this observation, we exploit a learning-based sparsity method to simultaneously learn the HU results and a sparse guidance map. Via this guidance map, the sparsity constraint in the ell_{p}!left(!0!<! p!leq!1right)-norm is adaptively imposed according to the learnt mixed level of each pixel. Compared with state-of-the-art methods, our model is better suited to the real situation, thus expected to achieve better HU results. The resulted objective is highly non-convex and non-smooth, and so it is hard to optimize. As a profound theoretical contribution, we propose an efficient algorithm to solve it. Meanwhile, the convergence proof and the computational complexity analysis are systematically provided. Extensive evaluations verify that our method is highly promising for the HU task---it achieves very accurate guidance maps and much better HU results compared with state-of-the-art methods.

  • 5 authors
·
Sep 2, 2014

Analysis of the JWST spectra of the kilonova AT 2023vfi accompanying GRB 230307A

Kilonovae are key to advancing our understanding of r-process nucleosynthesis. To date, only two kilonovae have been spectroscopically observed, AT 2017gfo and AT 2023vfi. Here, we present an analysis of the James Webb Space Telescope (JWST) spectra obtained +29 and +61 days post-merger for AT 2023vfi (the kilonova associated with GRB 230307A). After re-reducing and photometrically flux-calibrating the data, we empirically model the observed X-ray to mid-infrared continua with a power law and a blackbody, to replicate the non-thermal afterglow and apparent thermal continuum gtrsim 2 , mum. We fit Gaussians to the apparent emission features, obtaining line centroids of 20218_{-38}^{+37}, 21874 pm 89 and 44168_{-152}^{+153}\,\AA, and velocity widths spanning 0.057 - 0.110\,c. These line centroid constraints facilitated a detailed forbidden line identification search, from which we shortlist a number of r-process species spanning all three r-process peaks. We rule out Ba II and Ra II as candidates and propose Te I-III, Er I-III and W III as the most promising ions for further investigation, as they plausibly produce multiple emission features from one (W III) or multiple (Te I-III, Er I-III) ion stages. We compare to the spectra of AT 2017gfo, which also exhibit prominent emission at sim 2.1 , mum, and conclude that [Te III] lambda21050 remains the most plausible cause of the observed sim 2.1 , mum emission in both kilonovae. However, the observed line centroids are not consistent between both objects, and they are significantly offset from [Te III] lambda21050. The next strongest [Te III] transition at 29290\,\AA\ is not observed, and we quantify its detectability. Further study is required, with particular emphasis on expanding the available atomic data to enable quantitative non-LTE spectral modelling.

  • 2 authors
·
Aug 20, 2024

dyGRASS: Dynamic Spectral Graph Sparsification via Localized Random Walks on GPUs

This work presents dyGRASS, an efficient dynamic algorithm for spectral sparsification of large undirected graphs that undergo streaming edge insertions and deletions. At its core, dyGRASS employs a random-walk-based method to efficiently estimate node-to-node distances in both the original graph (for decremental update) and its sparsifier (for incremental update). For incremental updates, dyGRASS enables the identification of spectrally critical edges among the updates to capture the latest structural changes. For decremental updates, dyGRASS facilitates the recovery of important edges from the original graph back into the sparsifier. To further enhance computational efficiency, dyGRASS employs a GPU-based non-backtracking random walk scheme that allows multiple walkers to operate simultaneously across various target updates. This parallelization significantly improves both the performance and scalability of the proposed dyGRASS framework. Our comprehensive experimental evaluations reveal that dyGRASS achieves approximately a 10x speedup compared to the state-of-the-art incremental sparsification (inGRASS) algorithm while eliminating the setup overhead and improving solution quality in incremental spectral sparsification tasks. Moreover, dyGRASS delivers high efficiency and superior solution quality for fully dynamic graph sparsification, accommodating both edge insertions and deletions across a diverse range of graph instances originating from integrated circuit simulations, finite element analysis, and social networks.

  • 3 authors
·
May 5

Interpretable structural model error discovery from sparse assimilation increments using spectral bias-reduced neural networks: A quasi-geostrophic turbulence test case

Earth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The effects of many of these errors (particularly those due to fast physics) can be quantified in short-term simulations, e.g., as differences between the predicted and observed states (analysis increments). With the increase in the availability of high-quality observations and simulations, learning nudging from these increments to correct model errors has become an active research area. However, most studies focus on using neural networks, which while powerful, are hard to interpret, are data-hungry, and poorly generalize out-of-distribution. Here, we show the capabilities of Model Error Discovery with Interpretability and Data Assimilation (MEDIDA), a general, data-efficient framework that uses sparsity-promoting equation-discovery techniques to learn model errors from analysis increments. Using two-layer quasi-geostrophic turbulence as the test case, MEDIDA is shown to successfully discover various linear and nonlinear structural/parametric errors when full observations are available. Discovery from spatially sparse observations is found to require highly accurate interpolation schemes. While NNs have shown success as interpolators in recent studies, here, they are found inadequate due to their inability to accurately represent small scales, a phenomenon known as spectral bias. We show that a general remedy, adding a random Fourier feature layer to the NN, resolves this issue enabling MEDIDA to successfully discover model errors from sparse observations. These promising results suggest that with further development, MEDIDA could be scaled up to models of the Earth system and real observations.

  • 3 authors
·
Sep 22, 2023

XRISM Observations of Cassiopeia A: Overview, Atomic Data, and Spectral Models

Cassiopeia A (Cas A) is the youngest known core-collapse supernova remnant (SNR) in the Galaxy and is perhaps the best-studied SNR in X-rays. Cas A has a line-rich spectrum dominated by thermal emission and given its high flux, it is an appealing target for high-resolution X-ray spectroscopy. Cas A was observed at two different locations during the Performance Verification phase of the XRISM mission, one location in the southeastern part (SE) of the remnant and one in the northwestern part (NW). This paper serves as an overview of these observations and discusses some of the issues relevant for the analysis of the data. We present maps of the so-called ``spatial-spectral mixing'' effect due to the fact that the XRISM point-spread function is larger than a pixel in the Resolve calorimeter array. We analyze spectra from two bright, on-axis regions such that the effects of spatial-spectral mixing are minimized. We find that it is critical to include redshifts/blueshifts and broadening of the emission lines in the two thermal components to achieve a reasonable fit given the high spectral resolution of the Resolve calorimeter. We fit the spectra with two versions of the AtomDB atomic database (3.0.9 and 3.1.0) and two versions of the SPEX (3.08.00 and 3.08.01*) spectral fitting software. Overall we find good agreement between AtomDB 3.1.0 and SPEX 3.08.01* for the spectral models considered in this paper. The most significant difference we found between AtomDB 3.0.9 and 3.1.0 and between AtomDB 3.1.0 and SPEX 3.08.01* is the Ni abundance, with the new atomic data favoring a considerably lower (up to a factor of 3) Ni abundance. Both regions exhibit significantly enhanced abundances compared to Solar values indicating that supernova ejecta dominate the emission in these regions. We find that the abundance ratios of Ti/Fe, Mn/Fe, \& Ni/Fe are significantly lower in the NW than the SE.

  • 17 authors
·
Aug 1

Galaxy Spectra neural Network (GaSNet). II. Using Deep Learning for Spectral Classification and Redshift Predictions

Large sky spectroscopic surveys have reached the scale of photometric surveys in terms of sample sizes and data complexity. These huge datasets require efficient, accurate, and flexible automated tools for data analysis and science exploitation. We present the Galaxy Spectra Network/GaSNet-II, a supervised multi-network deep learning tool for spectra classification and redshift prediction. GaSNet-II can be trained to identify a customized number of classes and optimize the redshift predictions for classified objects in each of them. It also provides redshift errors, using a network-of-networks that reproduces a Monte Carlo test on each spectrum, by randomizing their weight initialization. As a demonstration of the capability of the deep learning pipeline, we use 260k Sloan Digital Sky Survey spectra from Data Release 16, separated into 13 classes including 140k galactic, and 120k extragalactic objects. GaSNet-II achieves 92.4% average classification accuracy over the 13 classes (larger than 90% for the majority of them), and an average redshift error of approximately 0.23% for galaxies and 2.1% for quasars. We further train/test the same pipeline to classify spectra and predict redshifts for a sample of 200k 4MOST mock spectra and 21k publicly released DESI spectra. On 4MOST mock data, we reach 93.4% accuracy in 10-class classification and an average redshift error of 0.55% for galaxies and 0.3% for active galactic nuclei. On DESI data, we reach 96% accuracy in (star/galaxy/quasar only) classification and an average redshift error of 2.8% for galaxies and 4.8% for quasars, despite the small sample size available. GaSNet-II can process ~40k spectra in less than one minute, on a normal Desktop GPU. This makes the pipeline particularly suitable for real-time analyses of Stage-IV survey observations and an ideal tool for feedback loops aimed at night-by-night survey strategy optimization.

  • 28 authors
·
Nov 7, 2023

Hyperspectral Pansharpening: Critical Review, Tools and Future Perspectives

Hyperspectral pansharpening consists of fusing a high-resolution panchromatic band and a low-resolution hyperspectral image to obtain a new image with high resolution in both the spatial and spectral domains. These remote sensing products are valuable for a wide range of applications, driving ever growing research efforts. Nonetheless, results still do not meet application demands. In part, this comes from the technical complexity of the task: compared to multispectral pansharpening, many more bands are involved, in a spectral range only partially covered by the panchromatic component and with overwhelming noise. However, another major limiting factor is the absence of a comprehensive framework for the rapid development and accurate evaluation of new methods. This paper attempts to address this issue. We started by designing a dataset large and diverse enough to allow reliable training (for data-driven methods) and testing of new methods. Then, we selected a set of state-of-the-art methods, following different approaches, characterized by promising performance, and reimplemented them in a single PyTorch framework. Finally, we carried out a critical comparative analysis of all methods, using the most accredited quality indicators. The analysis highlights the main limitations of current solutions in terms of spectral/spatial quality and computational efficiency, and suggests promising research directions. To ensure full reproducibility of the results and support future research, the framework (including codes, evaluation procedures and links to the dataset) is shared on https://github.com/matciotola/hyperspectral_pansharpening_toolbox, as a single Python-based reference benchmark toolbox.

  • 7 authors
·
Jul 1, 2024

Towards Scalable Foundation Model for Multi-modal and Hyperspectral Geospatial Data

Geospatial raster data, such as that collected by satellite-based imaging systems at different times and spectral bands, hold immense potential for enabling a wide range of high-impact applications. This potential stems from the rich information that is spatially and temporally contextualized across multiple channels and sensing modalities. Recent work has adapted existing self-supervised learning approaches for such geospatial data. However, they fall short of scalable model architectures, leading to inflexibility and computational inefficiencies when faced with an increasing number of channels and modalities. To address these limitations, we introduce Low-rank Efficient Spatial-Spectral Vision Transformer with three key innovations: i) the LESS Attention Block that approximates high-dimensional spatial-spectral attention through Kronecker's product of the low-dimensional spatial and spectral attention components; ii) the Continuous Positional-Channel Embedding Layer that preserves both the continuity and physical characteristics of each spatial-spectral patch; and iii) the Perception Field Mask that exploits local spatial dependencies by constraining attention to neighboring patches. To evaluate the proposed innovations, we construct GFM-Bench, which serves as a comprehensive benchmark for such geospatial raster data. We pretrain LESS ViT using a Hyperspectral Masked Autoencoder framework with integrated positional and channel masking strategies. Experimental results demonstrate that our proposed method achieves competitive performance against state-of-the-art multi-modal geospatial foundation models while outperforming them on cross-satellite generalization tasks with higher computational efficiency. The flexibility and extensibility of our framework make it a promising direction for future geospatial data analysis tasks that involve a wide range of modalities and channels.

  • 6 authors
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Mar 17

Planck 2018 results. VI. Cosmological parameters

We present cosmological parameter results from the final full-mission Planck measurements of the CMB anisotropies. We find good consistency with the standard spatially-flat 6-parameter LambdaCDM cosmology having a power-law spectrum of adiabatic scalar perturbations (denoted "base LambdaCDM" in this paper), from polarization, temperature, and lensing, separately and in combination. A combined analysis gives dark matter density Omega_c h^2 = 0.120pm 0.001, baryon density Omega_b h^2 = 0.0224pm 0.0001, scalar spectral index n_s = 0.965pm 0.004, and optical depth tau = 0.054pm 0.007 (in this abstract we quote 68,% confidence regions on measured parameters and 95,% on upper limits). The angular acoustic scale is measured to 0.03,% precision, with 100theta_*=1.0411pm 0.0003. These results are only weakly dependent on the cosmological model and remain stable, with somewhat increased errors, in many commonly considered extensions. Assuming the base-LambdaCDM cosmology, the inferred late-Universe parameters are: Hubble constant H_0 = (67.4pm 0.5)km/s/Mpc; matter density parameter Omega_m = 0.315pm 0.007; and matter fluctuation amplitude sigma_8 = 0.811pm 0.006. We find no compelling evidence for extensions to the base-LambdaCDM model. Combining with BAO we constrain the effective extra relativistic degrees of freedom to be N_{rm eff} = 2.99pm 0.17, and the neutrino mass is tightly constrained to sum m_nu< 0.12eV. The CMB spectra continue to prefer higher lensing amplitudes than predicted in base -LambdaCDM at over 2,sigma, which pulls some parameters that affect the lensing amplitude away from the base-LambdaCDM model; however, this is not supported by the lensing reconstruction or (in models that also change the background geometry) BAO data. (Abridged)

  • 182 authors
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Jul 17, 2018

HappyFeat -- An interactive and efficient BCI framework for clinical applications

Brain-Computer Interface (BCI) systems allow users to perform actions by translating their brain activity into commands. Such systems usually need a training phase, consisting in training a classification algorithm to discriminate between mental states using specific features from the recorded signals. This phase of feature selection and training is crucial for BCI performance and presents specific constraints to be met in a clinical context, such as post-stroke rehabilitation. In this paper, we present HappyFeat, a software making Motor Imagery (MI) based BCI experiments easier, by gathering all necessary manipulations and analysis in a single convenient GUI and via automation of experiment or analysis parameters. The resulting workflow allows for effortlessly selecting the best features, helping to achieve good BCI performance in time-constrained environments. Alternative features based on Functional Connectivity can be used and compared or combined with Power Spectral Density, allowing a network-oriented approach. We then give details of HappyFeat's main mechanisms, and a review of its performances in typical use cases. We also show that it can be used as an efficient tool for comparing different metrics extracted from the signals, to train the classification algorithm. To this end, we show a comparison between the commonly-used Power Spectral Density and network metrics based on Functional Connectivity. HappyFeat is available as an open-source project which can be freely downloaded on GitHub.

  • 4 authors
·
Oct 4, 2023

European Pulsar Timing Array Limits On An Isotropic Stochastic Gravitational-Wave Background

We present new limits on an isotropic stochastic gravitational-wave background (GWB) using a six pulsar dataset spanning 18 yr of observations from the 2015 European Pulsar Timing Array data release. Performing a Bayesian analysis, we fit simultaneously for the intrinsic noise parameters for each pulsar, along with common correlated signals including clock, and Solar System ephemeris errors, obtaining a robust 95% upper limit on the dimensionless strain amplitude A of the background of A<3.0times 10^{-15} at a reference frequency of 1yr^{-1} and a spectral index of 13/3, corresponding to a background from inspiralling super-massive black hole binaries, constraining the GW energy density to Omega_gw(f)h^2 < 1.1times10^{-9} at 2.8 nHz. We also present limits on the correlated power spectrum at a series of discrete frequencies, and show that our sensitivity to a fiducial isotropic GWB is highest at a frequency of sim 5times10^{-9}~Hz. Finally we discuss the implications of our analysis for the astrophysics of supermassive black hole binaries, and present 95% upper limits on the string tension, Gmu/c^2, characterising a background produced by a cosmic string network for a set of possible scenarios, and for a stochastic relic GWB. For a Nambu-Goto field theory cosmic string network, we set a limit Gmu/c^2<1.3times10^{-7}, identical to that set by the {\it Planck} Collaboration, when combining {\it Planck} and high-ell Cosmic Microwave Background data from other experiments. For a stochastic relic background we set a limit of Omega^relic_gw(f)h^2<1.2 times10^{-9}, a factor of 9 improvement over the most stringent limits previously set by a pulsar timing array.

  • 36 authors
·
Apr 14, 2015

Limits and Powers of Koopman Learning

Dynamical systems provide a comprehensive way to study complex and changing behaviors across various sciences. Many modern systems are too complicated to analyze directly or we do not have access to models, driving significant interest in learning methods. Koopman operators have emerged as a dominant approach because they allow the study of nonlinear dynamics using linear techniques by solving an infinite-dimensional spectral problem. However, current algorithms face challenges such as lack of convergence, hindering practical progress. This paper addresses a fundamental open question: When can we robustly learn the spectral properties of Koopman operators from trajectory data of dynamical systems, and when can we not? Understanding these boundaries is crucial for analysis, applications, and designing algorithms. We establish a foundational approach that combines computational analysis and ergodic theory, revealing the first fundamental barriers -- universal for any algorithm -- associated with system geometry and complexity, regardless of data quality and quantity. For instance, we demonstrate well-behaved smooth dynamical systems on tori where non-trivial eigenfunctions of the Koopman operator cannot be determined by any sequence of (even randomized) algorithms, even with unlimited training data. Additionally, we identify when learning is possible and introduce optimal algorithms with verification that overcome issues in standard methods. These results pave the way for a sharp classification theory of data-driven dynamical systems based on how many limits are needed to solve a problem. These limits characterize all previous methods, presenting a unified view. Our framework systematically determines when and how Koopman spectral properties can be learned.

  • 3 authors
·
Jul 8, 2024

Muon: Training and Trade-offs with Latent Attention and MoE

We present a comprehensive theoretical and empirical study of the Muon optimizer for training transformers only with a small to medium decoder (30M - 200M parameters), with an emphasis on its mathematical foundations, convergence properties and synergistic interactions with modern architectural optimizations. Building on recent work showing Muon's scalability, we provide rigorous theoretical analysis including: (i)showing the convergence rate under standard assumptions, (ii) spectral regularization properties that prevent gradient explosion, (iii) connection to natural gradient descent on the Stiefel manifold, and (iv) equivalence to steepest gradient descent under the spectral norm. Crucially, we demonstrate that Muon expands the Pareto frontier in the compute-time trade-off by maintaining superior data efficiency at large batch sizes, a key finding of~essentialai2025muon that we validate across our model scales. Empirically, Muon reaches the target loss with 48-52\% of the training calculated by AdamW while maintaining or improving the final perplexity, consistent with larger-scale results. When combined with Multi-Head Latent Attention (MLA) and Mixture-of-Experts (MoE), we observe multiplicative efficiency gains: MLA+MoE+Muon achieves 68\% memory reduction and 3.2times inference speedup, while improving perplexity by 8-12\%. We provide detailed procedures on 15 architectural and optimizer components, stability analyzes across 100+ training runs, and practical implementation guidelines including Newton-Schulz coefficients (3.4445, -4.7750, 2.0315) optimized by~su2024muonblog. Our theoretical analysis and comprehensive experiments establish Muon as a principled, robust alternative to AdamW that particularly excels when combined with modern efficiency techniques and large-batch training regimes.

  • 4 authors
·
Sep 29

The Apache Point Observatory Galactic Evolution Experiment (APOGEE)

The Apache Point Observatory Galactic Evolution Experiment (APOGEE), one of the programs in the Sloan Digital Sky Survey III (SDSS-III), has now completed its systematic, homogeneous spectroscopic survey sampling all major populations of the Milky Way. After a three year observing campaign on the Sloan 2.5-m Telescope, APOGEE has collected a half million high resolution (R~22,500), high S/N (>100), infrared (1.51-1.70 microns) spectra for 146,000 stars, with time series information via repeat visits to most of these stars. This paper describes the motivations for the survey and its overall design---hardware, field placement, target selection, operations---and gives an overview of these aspects as well as the data reduction, analysis and products. An index is also given to the complement of technical papers that describe various critical survey components in detail. Finally, we discuss the achieved survey performance and illustrate the variety of potential uses of the data products by way of a number of science demonstrations, which span from time series analysis of stellar spectral variations and radial velocity variations from stellar companions, to spatial maps of kinematics, metallicity and abundance patterns across the Galaxy and as a function of age, to new views of the interstellar medium, the chemistry of star clusters, and the discovery of rare stellar species. As part of SDSS-III Data Release 12, all of the APOGEE data products are now publicly available.

  • 78 authors
·
Sep 17, 2015

The SRG/eROSITA All-Sky Survey: Large-scale view of the Centaurus cluster

Methods. We utilized the combined five SRG/eROSITA All-Sky Survey data (eRASS:5) to perform X-ray imaging and spectral analyses of the Centaurus cluster in various directions to large radii. Surface brightness (SB) profiles out to 2R_{200} were constructed. We acquired gas temperature, metallicity, and normalization per area profiles out to R_{200}. We compared our results with previous Centaurus studies, cluster outskirts measurements, and simulations. Comprehensive sky background analysis was done across the FoV, in particular, to assess the variation of the eROSITA Bubble emission that partially contaminates the field. Results. The processed X-ray images show the known sloshing-induced structures in the core. The core (rleq11~kpc) is better described with a 2T model than a 1T model. Here, we measured lower T from the cooler component (~1.0 keV) and higher Z (sim!1.6Z_odot), signifying an iron bias. In the intermediate radial range, we observed prominent SB and normalization per area excesses in the eastern sector (Cen 45 location), reaching out to R_{500}. Temperature enhancements near the location of Cen 45 imply that the gas is shock-heated due to the interaction with Cen 30, the significant excess behind Cen 45 center might be the tail/ram-pressure-stripped gas. We found good agreement between the outskirt temperatures with the profile from simulations and fit from Suzaku outskirts measurements. We detected significant SB emission to the sky background level out to R_{200} with a 3.5sigma and followed by 2.9sigma at 1.1R_{200}. The metallicity at R_{500}-R_{200} is low but within the ranges of other outskirts studies. Conclusions. We present the first measurement of ICM morphology and properties of Centaurus cluster sampling the whole azimuth beyond 30', increasing the probed volume by a factor of almost 30.

  • 12 authors
·
Apr 7, 2024