Daily Papers

Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-dependent. While recent spectrum-as-language modeling and retrieval-based methods have shown promise, they rely heavily on large corpora of computed spectra and exhibit notable performance drops when applied to experimental measurements. To address these issues, we build NMRSpec, a large-scale corpus of experimental ^1H and ^{13}C spectra mined from chemical literature, and propose NMRTrans, which models spectra as unordered peak sets and aligns the model's inductive bias with the physical nature of NMR. To our best knowledge, NMRTrans is the first NMR Transformer trained solely on large-scale experimental spectra and achieves state-of-the-art performance on experimental benchmarks, improving Top-10 Accuracy over the strongest baseline by +17.82 points (61.15% vs. 43.33%), and underscoring the importance of experimental data and structure-aware architectures for reliable NMR structure elucidation.

There will be a paradigm shift in chemical and biological research, to be enabled by autonomous, closed-loop, real-time self-directed decision-making experimentation. Spectrum-to-structure correlation, which is to elucidate molecular structures with spectral information, is the core step in understanding the experimental results and to close the loop. However, current approaches usually divide the task into either database-dependent retrieval and database-independent generation and neglect the inherent complementarity between them. In this study, we proposed Vib2Mol, a general deep learning model designed to flexibly handle diverse spectrum-to-structure tasks according to the available prior knowledge by bridging the retrieval and generation. It achieves state-of-the-art performance, even for the most demanding Raman spectra, over previous models in predicting reaction products and sequencing peptides as well as analyzing experimental spectra and integrating multi-modal spectral data. Vib2Mol enables vibrational spectroscopy a real-time guide for autonomous scientific discovery workflows.

Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating structure elucidation and spectral simulation, current progress is severely impeded by the reliance on synthetic datasets, which introduces significant domain shifts when applied to real-world experimental spectra. Furthermore, the lack of standardized evaluation protocols and rigorous data splitting strategies frequently leads to unfair comparisons and data leakage. To address these challenges, we introduce NMRGym, the largest and most comprehensive standardized dataset and benchmark derived from high-quality experimental NMR data to date. Comprising 269,999 unique molecules paired with high-fidelity ^1H and ^{13}C spectra, NMRGym bridges the critical gap between synthetic approximations and real-world diversity. We implement a strict quality control pipeline and unify data formats to ensure fair comparison. To strictly prevent data leakage, we enforce a scaffold-based split. Additionally, we provide fine-grained peak-atom level annotations to support future usage. Leveraging this resource, we establish a comprehensive evaluation suite covering diverse downstream tasks, including structure elucidation, functional group prediction from NMR, toxicity prediction from NMR, and spectral simulation, benchmarking representative state-of-the-art methodologies. Finally, we release an open-source leadboard with an automated leaderboard to foster community collaboration and standardize future research. The dataset, benchmark and leaderboard are publicly available at blue{https://AIMS-Lab-HKUSTGZ.github.io/NMRGym/}.

Recent advances in molecular foundation models have shown impressive performance in molecular property prediction and de novo molecular design, with promising applications in areas such as drug discovery and reaction prediction. Nevertheless, most existing approaches rely exclusively on SMILES representations and overlook both experimental spectra and 3D structural information-two indispensable sources for capturing molecular behavior in real-world scenarios. This limitation reduces their effectiveness in tasks where stereochemistry, spatial conformation, and experimental validation are critical. To overcome these challenges, we propose MolSpectLLM, a molecular foundation model pretrained on Qwen2.5-7B that unifies experimental spectroscopy with molecular 3D structure. By explicitly modeling molecular spectra, MolSpectLLM achieves state-of-the-art performance on spectrum-related tasks, with an average accuracy of 0.53 across NMR, IR, and MS benchmarks. MolSpectLLM also shows strong performance on the spectra analysis task, obtaining 15.5% sequence accuracy and 41.7% token accuracy on Spectra-to-SMILES, substantially outperforming large general-purpose LLMs. More importantly, MolSpectLLM not only achieves strong performance on molecular elucidation tasks, but also generates accurate 3D molecular structures directly from SMILES or spectral inputs, bridging spectral analysis, molecular elucidation, and molecular design. Code are available at https://github.com/Eurekashen/MolSpectLLM{https://github.com/Eurekashen/MolSpectLLM}.

One-dimensional nuclear magnetic resonance (NMR) spectroscopy is essential for molecular structure elucidation in organic synthesis, drug discovery, natural product characterization, and metabolomics, yet its interpretation remains heavily dependent on expert knowledge and difficult to scale. Although machine learning has been applied to NMR spectrum prediction, library retrieval, and structure generation, these tasks have evolved in isolation using simulated data and incompatible spectral representations, limiting their utility under real experimental scenarios. Here we present NMRPeak, a unified cross-modal learning system that integrates these three tasks through experimentally grounded design. We curate approximately 1.8 million experimental and simulated spectra to construct the largest benchmark for NMR-based structure elucidation and systematically quantify the distribution shift between these domains. We introduce a chemically-aware adaptive tokenizer that dynamically balances discretization granularity to preserve spectral semantics while controlling vocabulary size, and an assignment-free peak-aware similarity metric that enables direct comparison between predicted and experimental spectra. Through a unified molecule-to-spectrum paradigm and synergistic coupling of prediction, retrieval, and generation modules, NMRPeak achieves transformative performance on experimental benchmarks: it overcomes the longstanding simulation-to-experiment gap in spectrum prediction while delivering over 95% top-1 accuracy in molecular retrieval and approximately 75% top-1 accuracy in stereochemistry-aware de novo structure generation. These capabilities establish a foundation for automated, high-throughput molecular structure elucidation in organic synthesis, drug discovery, and chemical biology.

Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for molecular structure analysis, and spectral artificial intelligence offers great potential for its rapid and automated interpretation. However, the scarcity of experimental NMR datasets has constrained deep learning in this domain to narrow, task-specific applications that lack broad generalization. Here, we introduce UltraNMR, a large-scale foundation model for NMR that leverages the intrinsic properties of NMR spectra to learn generalizable spectral representations. We collected 158 million paired simulated ^{1}H and ^{13}C NMR spectra to train UltraNMR, employing multiple domain-specific pre-training objectives. UltraNMR captures both intra-spectral and inter-spectral dependencies, enabling seamless simulation-to-real adaptation. We demonstrate that adapting UltraNMR to a range of molecular structure analysis tasks on experimental NMR spectra consistently yields state-of-the-art performance and clearly outperforms UltraNMR variants trained directly on downstream data without simulation pre-training. We also construct a large-scale NMR spectral vector library by encoding simulated NMR spectra using UltraNMR, covering 94 million unique molecules and enabling effective structure-aware retrieval. In real-world applications, UltraNMR facilitates the structural elucidation of two previously unknown natural products from Chinese herbal medicines recorded in the Chinese Pharmacopoeia. These results suggest that large-scale simulation pre-training can effectively bridge the simulation-to-real gap, enabling robust and generalizable molecular structure analysis of real-world NMR spectra.

Spectral clustering is a popular clustering method. It first maps data into the spectral embedding space and then uses Kmeans to find clusters. However, the two decoupled steps prohibit joint optimization for the optimal solution. In addition, it needs to construct the similarity graph for samples, which suffers from the curse of dimensionality when the data are high-dimensional. To address these two challenges, we introduce Deep Spectral Clustering (DSC), which consists of two main modules: the spectral embedding module and the greedy Kmeans module. The former module learns to efficiently embed raw samples into the spectral embedding space using deep neural networks and power iteration. The latter module improves the cluster structures of Kmeans on the learned spectral embeddings by a greedy optimization strategy, which iteratively reveals the direction of the worst cluster structures and optimizes embeddings in this direction. To jointly optimize spectral embeddings and clustering, we seamlessly integrate the two modules and optimize them in an end-to-end manner. Experimental results on seven real-world datasets demonstrate that DSC achieves state-of-the-art clustering performance.

Spectral clustering is a leading clustering method. Two of its major shortcomings are the disjoint optimization process and the limited representation capacity. To address these issues, we propose a deep spectral clustering model (named BootSC), which jointly learns all stages of spectral clustering -- affinity matrix construction, spectral embedding, and k-means clustering -- using a single network in an end-to-end manner. BootSC leverages effective and efficient optimal-transport-derived supervision to bootstrap the affinity matrix and the cluster assignment matrix. Moreover, a semantically-consistent orthogonal re-parameterization technique is introduced to orthogonalize spectral embeddings, significantly enhancing the discrimination capability. Experimental results indicate that BootSC achieves state-of-the-art clustering performance. For example, it accomplishes a notable 16\% NMI improvement over the runner-up method on the challenging ImageNet-Dogs dataset. Our code is available at https://github.com/spdj2271/BootSC.

Foundation models have triggered a paradigm shift in computer vision and are increasingly being adopted in remote sensing, particularly for multispectral imagery. Yet, their potential in hyperspectral imaging (HSI) remains untapped due to the absence of comprehensive and globally representative hyperspectral datasets. To close this gap, we introduce SpectralEarth, a large-scale multi-temporal dataset designed to pretrain hyperspectral foundation models leveraging data from the Environmental Mapping and Analysis Program (EnMAP). SpectralEarth comprises 538,974 image patches covering 415,153 unique locations from more than 11,636 globally distributed EnMAP scenes spanning two years of archive. Additionally, 17.5% of these locations include multiple timestamps, enabling multi-temporal HSI analysis. Utilizing state-of-the-art self-supervised learning (SSL) algorithms, we pretrain a series of foundation models on SpectralEarth. We integrate a spectral adapter into classical vision backbones to accommodate the unique characteristics of HSI. In tandem, we construct four downstream datasets for land-cover and crop-type mapping, providing benchmarks for model evaluation. Experimental results support the versatility of our models, showcasing their generalizability across different tasks and sensors. We also highlight computational efficiency during model fine-tuning. The dataset, models, and source code will be made publicly available.

We present Neural Spectral Methods, a technique to solve parametric Partial Differential Equations (PDEs), grounded in classical spectral methods. Our method uses orthogonal bases to learn PDE solutions as mappings between spectral coefficients. In contrast to current machine learning approaches which enforce PDE constraints by minimizing the numerical quadrature of the residuals in the spatiotemporal domain, we leverage Parseval's identity and introduce a new training strategy through a spectral loss. Our spectral loss enables more efficient differentiation through the neural network, and substantially reduces training complexity. At inference time, the computational cost of our method remains constant, regardless of the spatiotemporal resolution of the domain. Our experimental results demonstrate that our method significantly outperforms previous machine learning approaches in terms of speed and accuracy by one to two orders of magnitude on multiple different problems. When compared to numerical solvers of the same accuracy, our method demonstrates a 10times increase in performance speed.

Phase information has a significant impact on speech perceptual quality and intelligibility. However, existing speech enhancement methods encounter limitations in explicit phase estimation due to the non-structural nature and wrapping characteristics of the phase, leading to a bottleneck in enhanced speech quality. To overcome the above issue, in this paper, we proposed MP-SENet, a novel Speech Enhancement Network that explicitly enhances Magnitude and Phase spectra in parallel. The proposed MP-SENet comprises a Transformer-embedded encoder-decoder architecture. The encoder aims to encode the input distorted magnitude and phase spectra into time-frequency representations, which are further fed into time-frequency Transformers for alternatively capturing time and frequency dependencies. The decoder comprises a magnitude mask decoder and a phase decoder, directly enhancing magnitude and wrapped phase spectra by incorporating a magnitude masking architecture and a phase parallel estimation architecture, respectively. Multi-level loss functions explicitly defined on the magnitude spectra, wrapped phase spectra, and short-time complex spectra are adopted to jointly train the MP-SENet model. A metric discriminator is further employed to compensate for the incomplete correlation between these losses and human auditory perception. Experimental results demonstrate that our proposed MP-SENet achieves state-of-the-art performance across multiple speech enhancement tasks, including speech denoising, dereverberation, and bandwidth extension. Compared to existing phase-aware speech enhancement methods, it further mitigates the compensation effect between the magnitude and phase by explicit phase estimation, elevating the perceptual quality of enhanced speech.

Recent studies show that self-attentions behave like low-pass filters (as opposed to convolutions) and enhancing their high-pass filtering capability improves model performance. Contrary to this idea, we investigate existing convolution-based models with spectral analysis and observe that improving the low-pass filtering in convolution operations also leads to performance improvement. To account for this observation, we hypothesize that utilizing optimal token mixers that capture balanced representations of both high- and low-frequency components can enhance the performance of models. We verify this by decomposing visual features into the frequency domain and combining them in a balanced manner. To handle this, we replace the balancing problem with a mask filtering problem in the frequency domain. Then, we introduce a novel token-mixer named SPAM and leverage it to derive a MetaFormer model termed as SPANet. Experimental results show that the proposed method provides a way to achieve this balance, and the balanced representations of both high- and low-frequency components can improve the performance of models on multiple computer vision tasks. Our code is available at https://doranlyong.github.io/projects/spanet/{https://doranlyong.github.io/projects/spanet/}.

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.

Multi-speaker localization and tracking using microphone array recording is of importance in a wide range of applications. One of the challenges with multi-speaker tracking is to associate direction estimates with the correct speaker. Most existing association approaches rely on spatial or spectral information alone, leading to performance degradation when one of these information channels is partially known or missing. This paper studies a joint probability data association (JPDA)-based method that facilitates association based on joint spatial-spectral information. This is achieved by integrating speaker time-frequency (TF) masks, estimated based on spectral information, in the association probabilities calculation. An experimental study that tested the proposed method on recordings from the LOCATA challenge demonstrates the enhanced performance obtained by using joint spatial-spectral information in the association.

Loss of plasticity is a phenomenon where neural networks become more difficult to train during the course of learning. Continual learning algorithms seek to mitigate this effect by sustaining good predictive performance while maintaining network trainability. We develop new techniques for improving continual learning by first reconsidering how initialization can ensure trainability during early phases of learning. From this perspective, we derive new regularization strategies for continual learning that ensure beneficial initialization properties are better maintained throughout training. In particular, we investigate two new regularization techniques for continual learning: (i) Wasserstein regularization toward the initial weight distribution, which is less restrictive than regularizing toward initial weights; and (ii) regularizing weight matrix singular values, which directly ensures gradient diversity is maintained throughout training. We present an experimental analysis that shows these alternative regularizers can improve continual learning performance across a range of supervised learning tasks and model architectures. The alternative regularizers prove to be less sensitive to hyperparameters while demonstrating better training in individual tasks, sustaining trainability as new tasks arrive, and achieving better generalization performance.

Data augmentation is a crucial component in training neural networks to overcome the limitation imposed by data size, and several techniques have been studied for time series. Although these techniques are effective in certain tasks, they have yet to be generalized to time series benchmarks. We find that current data augmentation techniques ruin the core information contained within the frequency domain. To address this issue, we propose a simple strategy to preserve spectral information (SimPSI) in time series data augmentation. SimPSI preserves the spectral information by mixing the original and augmented input spectrum weighted by a preservation map, which indicates the importance score of each frequency. Specifically, our experimental contributions are to build three distinct preservation maps: magnitude spectrum, saliency map, and spectrum-preservative map. We apply SimPSI to various time series data augmentations and evaluate its effectiveness across a wide range of time series benchmarks. Our experimental results support that SimPSI considerably enhances the performance of time series data augmentations by preserving core spectral information. The source code used in the paper is available at https://github.com/Hyun-Ryu/simpsi.

Neural vocoder using denoising diffusion probabilistic model (DDPM) has been improved by adaptation of the diffusion noise distribution to given acoustic features. In this study, we propose SpecGrad that adapts the diffusion noise so that its time-varying spectral envelope becomes close to the conditioning log-mel spectrogram. This adaptation by time-varying filtering improves the sound quality especially in the high-frequency bands. It is processed in the time-frequency domain to keep the computational cost almost the same as the conventional DDPM-based neural vocoders. Experimental results showed that SpecGrad generates higher-fidelity speech waveform than conventional DDPM-based neural vocoders in both analysis-synthesis and speech enhancement scenarios. Audio demos are available at wavegrad.github.io/specgrad/.

Two-dimensional (2D) Nuclear Magnetic Resonance (NMR) spectroscopy, particularly Heteronuclear Single Quantum Coherence (HSQC) spectroscopy, plays a critical role in elucidating molecular structures, interactions, and electronic properties. However, accurately interpreting 2D NMR data remains labor-intensive and error-prone, requiring highly trained domain experts, especially for complex molecules. Machine Learning (ML) holds significant potential in 2D NMR analysis by learning molecular representations and recognizing complex patterns from data. However, progress has been limited by the lack of large-scale and high-quality annotated datasets. In this work, we introduce 2DNMRGym, the first annotated experimental dataset designed for ML-based molecular representation learning in 2D NMR. It includes over 22,000 HSQC spectra, along with the corresponding molecular graphs and SMILES strings. Uniquely, 2DNMRGym adopts a surrogate supervision setup: models are trained using algorithm-generated annotations derived from a previously validated method and evaluated on a held-out set of human-annotated gold-standard labels. This enables rigorous assessment of a model's ability to generalize from imperfect supervision to expert-level interpretation. We provide benchmark results using a series of 2D and 3D GNN and GNN transformer models, establishing a strong foundation for future work. 2DNMRGym supports scalable model training and introduces a chemically meaningful benchmark for evaluating atom-level molecular representations in NMR-guided structural tasks. Our data and code is open-source and available on Huggingface and Github.

This paper proposes MP-SENet, a novel Speech Enhancement Network which directly denoises Magnitude and Phase spectra in parallel. The proposed MP-SENet adopts a codec architecture in which the encoder and decoder are bridged by convolution-augmented transformers. The encoder aims to encode time-frequency representations from the input noisy magnitude and phase spectra. The decoder is composed of parallel magnitude mask decoder and phase decoder, directly recovering clean magnitude spectra and clean-wrapped phase spectra by incorporating learnable sigmoid activation and parallel phase estimation architecture, respectively. Multi-level losses defined on magnitude spectra, phase spectra, short-time complex spectra, and time-domain waveforms are used to train the MP-SENet model jointly. Experimental results show that our proposed MP-SENet achieves a PESQ of 3.50 on the public VoiceBank+DEMAND dataset and outperforms existing advanced speech enhancement methods.

This paper presents a novel neural vocoder named APNet which reconstructs speech waveforms from acoustic features by predicting amplitude and phase spectra directly. The APNet vocoder is composed of an amplitude spectrum predictor (ASP) and a phase spectrum predictor (PSP). The ASP is a residual convolution network which predicts frame-level log amplitude spectra from acoustic features. The PSP also adopts a residual convolution network using acoustic features as input, then passes the output of this network through two parallel linear convolution layers respectively, and finally integrates into a phase calculation formula to estimate frame-level phase spectra. Finally, the outputs of ASP and PSP are combined to reconstruct speech waveforms by inverse short-time Fourier transform (ISTFT). All operations of the ASP and PSP are performed at the frame level. We train the ASP and PSP jointly and define multilevel loss functions based on amplitude mean square error, phase anti-wrapping error, short-time spectral inconsistency error and time domain reconstruction error. Experimental results show that our proposed APNet vocoder achieves an approximately 8x faster inference speed than HiFi-GAN v1 on a CPU due to the all-frame-level operations, while its synthesized speech quality is comparable to HiFi-GAN v1. The synthesized speech quality of the APNet vocoder is also better than that of several equally efficient models. Ablation experiments also confirm that the proposed parallel phase estimation architecture is essential to phase modeling and the proposed loss functions are helpful for improving the synthesized speech quality.

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.

Raman spectroscopy is a key tool for graphene characterization, yet its application to graphene grown on silicon carbide (SiC) is strongly limited by the intense and variable second-order Raman response of the substrate. This limitation is critical for buffer layer graphene, a semiconducting interfacial phase, whose vibrational signatures are overlapped with the SiC background and challenging to be reliably accessed using conventional reference-based subtraction, due to strong spatial and experimental variability of the substrate signal. Here we present SpectraFormer, a transformer-based deep learning model that reconstructs the SiC Raman substrate contribution directly from post-growth partially masked spectroscopic data without relying on explicit reference measurements. By learning global correlations across the entire Raman shift range, the model captures the statistical structure of the SiC background and enables accurate reconstruction of its contribution in mixed spectra. Subtraction of the reconstructed substrate signal reveals weak vibrational features associated with ZLG that are inaccessible through conventional analysis methods. The extracted spectra are validated by ab initio vibrational calculations, allowing assignment of the resolved features to specific modes and confirming their physical consistency. By leveraging a state-of-the-art attention-based deep learning architecture, this approach establishes a robust, reference-free framework for Raman analysis of graphene on SiC and provides a foundation, compatible with real-time data acquisition, to its integration into automated, closed-loop AI-assisted growth optimization.

Semidefinite programming is a fundamental problem class in convex optimization, but despite recent advances in solvers, solving large-scale semidefinite programs remains challenging. Generally the matrix functions involved are spectral or unitarily invariant, i.e., they depend only on the eigenvalues or singular values of the matrix. This paper investigates how spectral matrix cones -- cones defined from epigraphs and perspectives of spectral or unitarily invariant functions -- can be used to enhance first-order conic solvers for semidefinite programs. Our main result shows that projecting a matrix can be reduced to projecting its eigenvalues or singular values, which we demonstrate can be done at a negligible cost compared to the eigenvalue or singular value decomposition itself. We have integrated support for spectral matrix cone projections into the Splitting Conic Solver (SCS). Numerical experiments show that SCS with this enhancement can achieve speedups of up to an order of magnitude for solving semidefinite programs arising in experimental design, robust principal component analysis, and graph partitioning.

We demonstrate a compact, cost-effective snapshot spectral imaging system named Aperture Diffraction Imaging Spectrometer (ADIS), which consists only of an imaging lens with an ultra-thin orthogonal aperture mask and a mosaic filter sensor, requiring no additional physical footprint compared to common RGB cameras. Then we introduce a new optical design that each point in the object space is multiplexed to discrete encoding locations on the mosaic filter sensor by diffraction-based spatial-spectral projection engineering generated from the orthogonal mask. The orthogonal projection is uniformly accepted to obtain a weakly calibration-dependent data form to enhance modulation robustness. Meanwhile, the Cascade Shift-Shuffle Spectral Transformer (CSST) with strong perception of the diffraction degeneration is designed to solve a sparsity-constrained inverse problem, realizing the volume reconstruction from 2D measurements with Large amount of aliasing. Our system is evaluated by elaborating the imaging optical theory and reconstruction algorithm with demonstrating the experimental imaging under a single exposure. Ultimately, we achieve the sub-super-pixel spatial resolution and high spectral resolution imaging. The code will be available at: https://github.com/Krito-ex/CSST.

This work proposes a Residual Recurrent Neural Network (RRNet) for synthetically extracting spectral information, and estimating stellar atmospheric parameters together with 15 chemical element abundances for medium-resolution spectra from Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST). The RRNet consists of two fundamental modules: a residual module and a recurrent module. The residual module extracts spectral features based on the longitudinally driving power from parameters, while the recurrent module recovers spectral information and restrains the negative influences from noises based on Cross-band Belief Enhancement. RRNet is trained by the spectra from common stars between LAMOST DR7 and APOGEE-Payne catalog. The 17 stellar parameters and their uncertainties for 2.37 million medium-resolution spectra from LAMOST DR7 are predicted. For spectra with S/N >= 10, the precision of estimations Teff and log g are 88 K and 0.13 dex respectively, elements C, Mg, Al, Si, Ca, Fe, Ni are 0.05 dex to 0.08 dex, and N, O, S, K, Ti, Cr, Mn are 0.09 dex to 0.14 dex, while that of Cu is 0.19 dex. Compared with StarNet and SPCANet, RRNet shows higher accuracy and robustness. In comparison to Apache Point Observatory Galactic Evolution Experiment and Galactic Archaeology with HERMES surveys, RRNet manifests good consistency within a reasonable range of bias. Finally, this work releases a catalog for 2.37 million medium-resolution spectra from the LAMOST DR7, the source code, the trained model and the experimental data respectively for astronomical science exploration and data processing algorithm research reference.

Polarization analysis in x-ray spectroscopy provides an orientation dependent sensitivity to local bonding environments. For a cluster of atoms, polarization sensitivity is most often discussed through the lens of point group symmetries. However, this is a discrete, qualitative method of classifying clusters, and it does little to indicate the degree of spectral anisotropy. Here we adopt a random forest model for quantitative prediction of spectral anisotropy. Its input relies on simplified local geometric and chemical information that can be obtained from any crystal structure file. The model is trained on over 10,000 experimentally realized transition metal structures from the Materials Project, with the target being VtC-XES calculated using the real space Green's function code FEFF. We find that the model can strongly predict the degree of spectral anisotropy, with the primary factors being derived from the spatial moments of ligands in a cluster.

Recently, speech-text pre-training methods have shown remarkable success in many speech and natural language processing tasks. However, most previous pre-trained models are usually tailored for one or two specific tasks, but fail to conquer a wide range of speech-text tasks. In addition, existing speech-text pre-training methods fail to explore the contextual information within a dialogue to enrich utterance representations. In this paper, we propose Speech-text dialog Pre-training for spoken dialog understanding with ExpliCiT cRoss-Modal Alignment (SPECTRA), which is the first-ever speech-text dialog pre-training model. Concretely, to consider the temporality of speech modality, we design a novel temporal position prediction task to capture the speech-text alignment. This pre-training task aims to predict the start and end time of each textual word in the corresponding speech waveform. In addition, to learn the characteristics of spoken dialogs, we generalize a response selection task from textual dialog pre-training to speech-text dialog pre-training scenarios. Experimental results on four different downstream speech-text tasks demonstrate the superiority of SPECTRA in learning speech-text alignment and multi-turn dialog context.

This work presents a systematic investigation of custom convolutional neural network architectures for satellite land use classification, achieving 97.23% test accuracy on the EuroSAT dataset without reliance on pre-trained models. Through three progressive architectural iterations (baseline: 94.30%, CBAM-enhanced: 95.98%, and balanced multi-task attention: 97.23%) we identify and address specific failure modes in satellite imagery classification. Our principal contribution is a novel balanced multi-task attention mechanism that combines Coordinate Attention for spatial feature extraction with Squeeze-Excitation blocks for spectral feature extraction, unified through a learnable fusion parameter. Experimental results demonstrate that this learnable parameter autonomously converges to alpha approximately 0.57, indicating near-equal importance of spatial and spectral modalities for satellite imagery. We employ progressive DropBlock regularization (5-20% by network depth) and class-balanced loss weighting to address overfitting and confusion pattern imbalance. The final 12-layer architecture achieves Cohen's Kappa of 0.9692 with all classes exceeding 94.46% accuracy, demonstrating confidence calibration with a 24.25% gap between correct and incorrect predictions. Our approach achieves performance within 1.34% of fine-tuned ResNet-50 (98.57%) while requiring no external data, validating the efficacy of systematic architectural design for domain-specific applications. Complete code, trained models, and evaluation scripts are publicly available.

Conventional acoustic beamformers assume that noise is stationary within short time frames. This assumption prevents them from exploiting correlations between frequencies in almost-periodic noise sources such as musical instruments, fans, and engines. These signals exhibit periodically varying statistics and are better modeled as cyclostationary processes. This paper introduces the cyclic MVDR (cMVDR) beamformer, an extension of the conventional MVDR that leverages both spatial and spectral correlations to improve noise reduction, particularly in low-SNR scenarios. The method builds on frequency-shifted (FRESH) filtering, where shifted versions of the input are combined to attenuate or amplify components that are coherent across frequency. To address inharmonicity, where harmonic partials deviate from exact integer multiples of the fundamental frequency, we propose a data-driven strategy that estimates resonant frequencies via periodogram analysis and computes the frequency shifts from their spacing. Analytical and experimental results demonstrate that performance improves with increasing spectral correlation. On real recordings, the cMVDR achieves up to 5 dB gain in scale-invariant signal-to-distortion ratio (SI-SDR) over the MVDR and remains effective even with a single microphone. Code is available at https://github.com/Screeen/cMVDR.

Generative adversarial network (GAN) based vocoders have achieved significant attention in speech synthesis with high quality and fast inference speed. However, there still exist many noticeable spectral artifacts, resulting in the quality decline of synthesized speech. In this work, we adopt a novel GAN-based vocoder designed for few artifacts and high fidelity, called FA-GAN. To suppress the aliasing artifacts caused by non-ideal upsampling layers in high-frequency components, we introduce the anti-aliased twin deconvolution module in the generator. To alleviate blurring artifacts and enrich the reconstruction of spectral details, we propose a novel fine-grained multi-resolution real and imaginary loss to assist in the modeling of phase information. Experimental results reveal that FA-GAN outperforms the compared approaches in promoting audio quality and alleviating spectral artifacts, and exhibits superior performance when applied to unseen speaker scenarios.

Polyphonic sound event localization and detection (SELD) has many practical applications in acoustic sensing and monitoring. However, the development of real-time SELD has been limited by the demanding computational requirement of most recent SELD systems. In this work, we introduce SALSA-Lite, a fast and effective feature for polyphonic SELD using microphone array inputs. SALSA-Lite is a lightweight variation of a previously proposed SALSA feature for polyphonic SELD. SALSA, which stands for Spatial Cue-Augmented Log-Spectrogram, consists of multichannel log-spectrograms stacked channelwise with the normalized principal eigenvectors of the spectrotemporally corresponding spatial covariance matrices. In contrast to SALSA, which uses eigenvector-based spatial features, SALSA-Lite uses normalized inter-channel phase differences as spatial features, allowing a 30-fold speedup compared to the original SALSA feature. Experimental results on the TAU-NIGENS Spatial Sound Events 2021 dataset showed that the SALSA-Lite feature achieved competitive performance compared to the full SALSA feature, and significantly outperformed the traditional feature set of multichannel log-mel spectrograms with generalized cross-correlation spectra. Specifically, using SALSA-Lite features increased localization-dependent F1 score and class-dependent localization recall by 15% and 5%, respectively, compared to using multichannel log-mel spectrograms with generalized cross-correlation spectra.

Audio super-resolution is challenging owing to its ill-posed nature. Recently, the application of diffusion models in audio super-resolution has shown promising results in alleviating this challenge. However, diffusion-based models have limitations, primarily the necessity for numerous sampling steps, which causes significantly increased latency when synthesizing high-quality audio samples. In this paper, we propose FLowHigh, a novel approach that integrates flow matching, a highly efficient generative model, into audio super-resolution. We also explore probability paths specially tailored for audio super-resolution, which effectively capture high-resolution audio distributions, thereby enhancing reconstruction quality. The proposed method generates high-fidelity, high-resolution audio through a single-step sampling process across various input sampling rates. The experimental results on the VCTK benchmark dataset demonstrate that FLowHigh achieves state-of-the-art performance in audio super-resolution, as evaluated by log-spectral distance and ViSQOL while maintaining computational efficiency with only a single-step sampling process.

In this work we address the problem of landmark-based segmentation for anatomical structures. We propose HybridGNet, an encoder-decoder neural architecture which combines standard convolutions for image feature encoding, with graph convolutional neural networks to decode plausible representations of anatomical structures. We benchmark the proposed architecture considering other standard landmark and pixel-based models for anatomical segmentation in chest x-ray images, and found that HybridGNet is more robust to image occlusions. We also show that it can be used to construct landmark-based segmentations from pixel level annotations. Our experimental results suggest that HybridGNet produces accurate and anatomically plausible landmark-based segmentations, by naturally incorporating shape constraints within the decoding process via spectral convolutions.

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data. rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange-correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principle PIMC and DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions.

Frequency response function (FRF) measurements are widely used in Gravitational Wave (GW) detectors, e.g., for the design of controllers, calibrating signals and diagnostic problems with system dynamics. The aim of this paper is to present GraFIT: a toolbox that enables fast, inexpensive, and accurate identification of FRF measurements for GW detectors compared to the commonly used approaches, including common spectral analysis techniques. The toolbox consists of a single function to estimate the frequency response function for both open-loop and closed-loop systems and for arbitrary input and output dimensions. The toolbox is validated on two experimental case studies of the Virgo detector, illustrating more than a factor 3 reduction in standard deviation of the estimate for the same measurement times, and comparable standard deviations with up to 10 times less data for the new method with respect to the currently implemented Spectral Analysis method.

Accurate determination of qubit parameters is critical for the successful implementation of quantum information and computation applications. In solid state systems, the parameters of individual qubits vary across the entire system, requiring time consuming measurements and manual fitting processes for characterization. Recent developed superconducting qubits, such as fluxonium or 0-pi qubits, offer improved fidelity operations but exhibit a more complex physical and spectral structure, complicating parameter extraction. In this work, we propose a machine learning (ML)based methodology for the automatic and accurate characterization of fluxonium qubit parameters. Our approach utilized the energy spectrum calculated by a model Hamiltonian with various magnetic fields, as training data for the ML model. The output consists of the essential fluxonium qubit energy parameters, EJ, EC, and EL in Hamiltonian. The ML model achieves remarkable accuracy (with an average accuracy 95.6%) as an initial guess, enabling the development of an automatic fitting procedure for direct application to realistic experimental data. Moreover, we demonstrate that similar accuracy can be retrieved even when the input experimental spectrum is noisy or incomplete, highlighting the model robustness. These results suggest that our automated characterization method, based on a transfer learning approach, provides a reliable framework for future extensions to other superconducting qubits or different solid-state systems. Ultimately, we believe this methodology paves the way for the construction of large-scale quantum processors.

Molecular structure elucidation involves deducing a molecule's structure from various types of spectral data, which is crucial in chemical experimental analysis. While large language models (LLMs) have shown remarkable proficiency in analyzing and reasoning through complex tasks, they still encounter substantial challenges in molecular structure elucidation. We identify that these challenges largely stem from LLMs' limited grasp of specialized chemical knowledge. In this work, we introduce a Knowledge-enhanced reasoning framework for Molecular Structure Elucidation (K-MSE), leveraging Monte Carlo Tree Search for test-time scaling as a plugin. Specifically, we construct an external molecular substructure knowledge base to extend the LLMs' coverage of the chemical structure space. Furthermore, we design a specialized molecule-spectrum scorer to act as a reward model for the reasoning process, addressing the issue of inaccurate solution evaluation in LLMs. Experimental results show that our approach significantly boosts performance, particularly gaining more than 20% improvement on both GPT-4o-mini and GPT-4o. Our code is available at https://github.com/HICAI-ZJU/K-MSE.

Electron-electron (e-e) and electron-phonon (e-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine first-principles e-ph calculations with dynamical mean field theory (DMFT) as a step toward a unified description of e-e and e-ph interactions in correlated materials. We compute the e-ph self-energy using the DMFT electron Green's function, and combine it with the e-e self-energy from DMFT to obtain a Green's function including both interactions. This approach captures the renormalization of quasiparticle dispersion and spectral weight on equal footing. Using our method, we study the e-ph and e-e contributions to the resistivity and spectral functions in the correlated metal Sr_2RuO_4. In this material, our results show that e-e interactions dominate transport and spectral broadening in the temperature range we study (50-310~K), while e-ph interactions are relatively weak and account for only sim10\% of the experimental resistivity. We also compute effective scattering rates, and find that the e-e interactions result in scattering several times greater than the Planckian value k_BT, whereas e-ph interactions are associated with scattering rates lower than k_BT. Our work demonstrates a first-principles approach to combine electron dynamical correlations from DMFT with e-ph interactions in a consistent way, advancing quantitative studies of correlated materials.

Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely used technique for non-invasive molecular analysis, is one such field where progress is limited by fragmented datasets, inconsistent evaluation, and models that fail to capture the structure of spectral data. We introduce RamanBench, the first large-scale, fully reproducible benchmark for ML on Raman spectroscopy, consisting of streamlined data access, evaluation protocols and code, as well as a live leaderboard. It unifies 74 datasets (including 16 first released with this benchmark) across four domains, comprising 325,668 spectra and spanning classification and regression tasks under diverse experimental conditions. We benchmark 28 models under a standardized protocol, including classical methods (e.g., PLS), Raman-specific (e.g., RamanNet), Tabular Foundation Model (TFM) (e.g., TabPFN), and time-series approaches (e.g., ROCKET). TFM consistently outperform domain-specific and gradient boosting baselines, while time-series models remain competitive. However, no method generalizes across datasets, revealing a fundamental gap. Therefore, we invite the community to contribute new approaches to our living benchmark, with the potential to accelerate advances in critical applications such as medical diagnostics, biological research, and materials science.

Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculation from molecular geometry requires accurate treatment of many excited states, posing a challenge for classical methods. We present a hybrid quantum-classical workflow for calculating Auger spectra that combines the generative quantum eigensolver (GQE) for ground-state preparation, the quantum self-consistent equation-of-motion method for excited-state calculations, and the one-centre approximation for Auger transition rates. GQE uses a GPT-2 model to generate quantum circuits for ground-state optimization, allowing our workflow to benefit from HPC parallelization and GPU-acceleration for favourable scaling with system size. We demonstrate the validity of our workflow by calculating the Auger spectrum of water with the STO-3G basis set and demonstrating qualitative and quantitative agreement with spectra obtained using completely classical full configuration interaction calculations, from the computational literature, and from the experimental literature. We also find that for water, substituting the variational quantum eigensolver (VQE) for GQE results in near-identical spectra, but that the ground state estimator generated by GQE contains about half the total gate count as that generated by VQE.

We present a new method for generating emission spectra from polycyclic aromatic hydrocarbons (PAHs) in arbitrary radiation fields. We utilize the single-photon limit for PAH heating and emission to treat individual photon absorptions as independent events. This allows the construction of a set of single-photon emission "basis spectra" that can be scaled to produce an output emission spectrum given any input heating spectrum. We find that this method produces agreement with PAH emission spectra computed accounting for multi-photon effects to within simeq10% in the 3-20~{rm mu m} wavelength range for radiation fields with intensity U<100. We use this framework to explore the dependence of PAH band ratios on the radiation field spectrum across grain sizes, finding in particular a strong dependence of the 3.3 to 11.2~mum band ratio on radiation field hardness. A Python-based tool and a set of basis spectra that can be used to generate these emission spectra are made publicly available.

Time-domain surveys such as the Zwicky Transient Facility (ZTF) have opened a new frontier in the discovery and characterization of transients. While photometric light curves provide broad temporal coverage, spectroscopic observations remain crucial for physical interpretation and source classification. However, existing spectral analysis methods -- often reliant on template fitting or parametric models -- are limited in their ability to capture the complex and evolving spectra characteristic of such sources, which are sometimes only available at low resolution. In this work, we introduce SpectraNet, a deep convolutional neural network designed to learn robust representations of optical spectra from transients. Our model combines multi-scale convolution kernels and multi-scale pooling to extract features from preprocessed spectra in a hierarchical and interpretable manner. We train and validate SpectraNet on low-resolution time-series spectra obtained from the Spectral Energy Distribution Machine (SEDM) and other instruments, demonstrating state-of-the-art performance in classification. Furthermore, in redshift prediction tasks, SpectraNet achieves a root mean squared relative redshift error of 0.02, highlighting its effectiveness in precise regression tasks as well.

In recent years, large language models (LLMs) have transformed natural language understanding through vast datasets and large-scale parameterization. Inspired by this success, we present SpecCLIP, a foundation model framework that extends LLM-inspired methodologies to stellar spectral analysis. Stellar spectra, akin to structured language, encode rich physical and chemical information about stars. By training foundation models on large-scale spectral datasets, our goal is to learn robust and informative embeddings that support diverse downstream applications. As a proof of concept, SpecCLIP involves pre-training on two spectral types--LAMOST low-resolution and Gaia XP--followed by contrastive alignment using the CLIP (Contrastive Language-Image Pre-training) framework, adapted to associate spectra from different instruments. This alignment is complemented by auxiliary decoders that preserve spectrum-specific information and enable translation (prediction) between spectral types, with the former achieved by maximizing mutual information between embeddings and input spectra. The result is a cross-spectrum framework enabling intrinsic calibration and flexible applications across instruments. We demonstrate that fine-tuning these models on moderate-sized labeled datasets improves adaptability to tasks such as stellar-parameter estimation and chemical-abundance determination. SpecCLIP also enhances the accuracy and precision of parameter estimates benchmarked against external survey data. Additionally, its similarity search and cross-spectrum prediction capabilities offer potential for anomaly detection. Our results suggest that contrastively trained foundation models enriched with spectrum-aware decoders can advance precision stellar spectroscopy.

The coldest Y spectral type brown dwarfs are similar in mass and temperature to cool and warm (sim200 -- 400 K) giant exoplanets. We can therefore use their atmospheres as proxies for planetary atmospheres, testing our understanding of physics and chemistry for these complex, cool worlds. At these cold temperatures, their atmospheres are cold enough for water clouds to form, and chemical timescales increase, increasing the likelihood of disequilibrium chemistry compared to warmer classes of planets. JWST observations are revolutionizing the characterization of these worlds with high signal-to-noise, moderate resolution near- and mid-infrared spectra. The spectra have been used to measure the abundances of prominent species like water, methane, and ammonia; species that trace chemical reactions like carbon monoxide; and even isotopologues of carbon monoxide and ammonia. Here, we present atmospheric retrieval results using both published fixed-slit (GTO program 1230) and new averaged time series observations (GO program 2327) of the coldest known Y dwarf, WISE 0855-0714 (using NIRSpec G395M spectra), which has an effective temperature of sim 264 K. We present a detection of deuterium in an atmosphere outside of the solar system via a relative measurement of deuterated methane (CH_{3}D) and standard methane. From this, we infer the D/H ratio of a substellar object outside the solar system for the first time. We also present a well-constrained part-per-billion abundance of phosphine (PH_{3}). We discuss our interpretation of these results and the implications for brown dwarf and giant exoplanet formation and evolution.

Identifying a small molecule from its mass spectrum is the primary open problem in computational metabolomics. This is typically cast as information retrieval: an unknown spectrum is matched against spectra predicted computationally from a large database of chemical structures. However, current approaches to spectrum prediction model the output space in ways that force a tradeoff between capturing high resolution mass information and tractable learning. We resolve this tradeoff by casting spectrum prediction as a mapping from an input molecular graph to a probability distribution over molecular formulas. We discover that a large corpus of mass spectra can be closely approximated using a fixed vocabulary constituting only 2% of all observed formulas. This enables efficient spectrum prediction using an architecture similar to graph classification - GrAFF-MS - achieving significantly lower prediction error and orders-of-magnitude faster runtime than state-of-the-art methods.

Compound identification and structure annotation from mass spectra is a well-established task widely applied in drug detection, criminal forensics, small molecule biomarker discovery and chemical engineering. We propose SpecTUS: Spectral Translator for Unknown Structures, a deep neural model that addresses the task of structural annotation of small molecules from low-resolution gas chromatography electron ionization mass spectra (GC-EI-MS). Our model analyzes the spectra in de novo manner -- a direct translation from the spectra into 2D-structural representation. Our approach is particularly useful for analyzing compounds unavailable in spectral libraries. In a rigorous evaluation of our model on the novel structure annotation task across different libraries, we outperformed standard database search techniques by a wide margin. On a held-out testing set, including 28267 spectra from the NIST database, we show that our model's single suggestion perfectly reconstructs 43\% of the subset's compounds. This single suggestion is strictly better than the candidate of the database hybrid search (common method among practitioners) in 76\% of cases. In a~still affordable scenario of~10 suggestions, perfect reconstruction is achieved in 65\%, and 84\% are better than the hybrid search.

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

Molecular structure elucidation from spectra is a foundational problem in chemistry, with profound implications for compound identification, synthesis, and drug development. Traditional methods rely heavily on expert interpretation and lack scalability. Pioneering machine learning methods have introduced retrieval-based strategies, but their reliance on finite libraries limits generalization to novel molecules. Generative models offer a promising alternative, yet most adopt autoregressive SMILES-based architectures that overlook 3D geometry and struggle to integrate diverse spectral modalities. In this work, we present DiffSpectra, a generative framework that directly infers both 2D and 3D molecular structures from multi-modal spectral data using diffusion models. DiffSpectra formulates structure elucidation as a conditional generation process. Its denoising network is parameterized by Diffusion Molecule Transformer, an SE(3)-equivariant architecture that integrates topological and geometric information. Conditioning is provided by SpecFormer, a transformer-based spectral encoder that captures intra- and inter-spectral dependencies from multi-modal spectra. Extensive experiments demonstrate that DiffSpectra achieves high accuracy in structure elucidation, recovering exact structures with 16.01% top-1 accuracy and 96.86% top-20 accuracy through sampling. The model benefits significantly from 3D geometric modeling, SpecFormer pre-training, and multi-modal conditioning. These results highlight the effectiveness of spectrum-conditioned diffusion modeling in addressing the challenge of molecular structure elucidation. To our knowledge, DiffSpectra is the first framework to unify multi-modal spectral reasoning and joint 2D/3D generative modeling for de novo molecular structure elucidation.

Machine learning models in astrophysics are often limited in scope and cannot adapt to data from new instruments or tasks. We introduce SpectraFM, a Transformer-based foundation model architecture that can be pre-trained on stellar spectra from any wavelength range and instrument. SpectraFM excels in generalization by combining flexibility with knowledge transfer from pre-training, allowing it to outperform traditional machine learning methods, especially in scenarios with limited training data. Our model is pre-trained on approximately 90k examples of synthetic spectra to predict the chemical abundances (Fe, Mg, O), temperature, and specific gravity of stars. We then fine-tune the model on real spectra to adapt it to observational data before fine-tuning it further on a restricted 100-star training set in a different wavelength range to predict iron abundance. Despite a small iron-rich training set of real spectra, transfer learning from the synthetic spectra pre-training enables the model to perform well on iron-poor stars. In contrast, a neural network trained from scratch fails at this task. We investigate the Transformer attention mechanism and find that the wavelengths receiving attention carry physical information about chemical composition. By leveraging the knowledge from pre-training and its ability to handle non-spectra inputs, SpectraFM reduces the need for large training datasets and enables cross-instrument and cross-domain research. Its adaptability makes it well-suited for tackling emerging challenges in astrophysics, like extracting insights from multi-modal datasets.

Spectra are a prevalent yet highly information-dense form of scientific imagery, presenting substantial challenges to multimodal large language models (MLLMs) due to their unstructured and domain-specific characteristics. Here we introduce SpecVQA, a professional scientific-image benchmark for evaluating multimodal models on scientific spectral understanding, covering 7 representative spectrum types with expert-annotated question-answer pairs. The aim comprises two aspects: spectra scientific QA evaluation and corresponding underlying task evaluation. SpecVQA contains 620 figures and 3100 QA pairs curated from peer-reviewed literature, targeting both direct information extraction and domain-specific reasoning. To effectively reduce token length while preserving essential curve characteristics, we propose a spectral data sampling and interpolation reconstruction approach. Ablation studies further confirm that the approach achieves substantial performance improvements on the proposed benchmark. We test the capability of prominent MLLMs in scientific spectral understanding on our benchmark and present a leaderboard. This work represents an essential step toward enhancing spectral understanding in multimodal large models and suggests promising directions for extending visual-language models to broader scientific research and data analysis.

We present shadow spectroscopy as a simulator-agnostic quantum algorithm for estimating energy gaps using very few circuit repetitions (shots) and no extra resources (ancilla qubits) beyond performing time evolution and measurements. The approach builds on the fundamental feature that every observable property of a quantum system must evolve according to the same harmonic components: we can reveal them by post-processing classical shadows of time-evolved quantum states to extract a large number of time-periodic signals N_opropto 10^8, whose frequencies correspond to Hamiltonian energy differences with Heisenberg-limited precision. We provide strong analytical guarantees that (a) quantum resources scale as O(log N_o), while the classical computational complexity is linear O(N_o), (b) the signal-to-noise ratio increases with the number of processed signals as propto N_o, and (c) spectral peak positions are immune to reasonable levels of noise. We demonstrate our approach on model spin systems and the excited state conical intersection of molecular CH_2 and verify that our method is indeed intuitively easy to use in practice, robust against gate noise, amiable to a new type of algorithmic-error mitigation technique, and uses orders of magnitude fewer number of shots than typical near-term quantum algorithms -- as low as 10 shots per timestep is sufficient. Finally, we measured a high-quality, experimental shadow spectrum of a spin chain on readily-available IBM quantum computers, achieving the same precision as in noise-free simulations without using any advanced error mitigation, and verified scalability in tensor-network simulations of up to 100-qubit systems.

The binding energies of the five bound rotational levels J=0-4 in the highest vibrational level v=14 in the X^1Sigma_g^+ ground electronic state of H_2 were measured in a three-step ultraviolet-laser experiment. Two-photon UV-photolysis of H_2S produced population in these high-lying bound states, that were subsequently interrogated at high precision via Doppler-free spectroscopy of the F^1Sigma_g^+ - X^1Sigma_g^+ system. A third UV-laser was used for detection through auto-ionizing resonances. The experimentally determined binding energies were found to be in excellent agreement with calculations based on non-adiabatic perturbation theory, also including relativistic and quantum electrodynamical contributions. The s-wave scattering length of the H + H system is derived from the binding energy of the last bound J=0 level via a direct semi-empirical approach, yielding a value of a_s = 0.2724(5) a_0, in good agreement with a result from a previously followed theoretical approach. The subtle effect of the malpha^4 relativity contribution to a_s was found to be significant. In a similar manner a value for the p-wave scattering volume is determined via the J=1 binding energy yielding a_p = -134.0000(6) a_0^3. The binding energy of the last bound state in H_2, the (v=14, J=4) level, is determined at 0.023(4) cm^{-1}, in good agreement with calculation. The effect of the hyperfine substructure caused by the two hydrogen atoms at large internuclear separation, giving rise to three distinct dissociation limits, is discussed.

The information recoverable from galaxy spectra depends fundamentally on spectral resolution, yet assembling large samples at high resolution remains observationally expensive. We present a deep-learning framework for spectral super-resolution that enhances low-resolution galaxy spectra by a factor of sim10 in resolving power (Rsim100 to Rsim1000). The model is trained on 1,187 paired JWST/NIRSpec observations from the JADES program, where low-resolution prism spectra are matched with medium-resolution grating spectra (G140M, G235M, G395M) combined into a unified reference covering 1-5 μm. Our three-stage architecture performs an initial super-resolution, infers the redshift from the coarse reconstruction, and then applies a physics-informed residual refinement that uses attention across emission-line tokens to learn inter-line relationships and predict parametric line profiles, alongside a convolutional branch for continuum corrections. Evaluated on a 20% held-out sample, the model achieves noise-limited residuals over most of the spectral range and systematically improves the signal-to-noise ratio of key diagnostic lines including [OII], Hβ, [OIII], and Hα, often by factors of several. The super-resolved spectra successfully deblend features that are entirely unresolved at prism resolution, such as the [OIII] λlambda4959,5007 doublet and Hβ. As a proof of concept using JWST data, this approach is readily extensible to the low-resolution grism spectroscopy that will be delivered by Euclid and the Roman Space Telescope, potentially enabling population-level diagnostics across millions of galaxy spectra that would otherwise be inaccessible at grism resolution.

This study presents a collection of physical devices and software services that fully automate Raman spectra measurements for liquid samples within a robotic facility. This method is applicable to various fields, with demonstrated efficacy in biotechnology, where Raman spectroscopy monitors substrates, metabolites, and product-related concentrations. Our system specifically measures 50 micro L samples using a liquid handling robot capable of taking 8 samples simultaneously. We record multiple Raman spectra for 10s each. Furthermore, our system takes around 20s for sample handling, cleaning, and preparation of the next measurement. All spectra and metadata are stored in a database, and we use a machine learning model to estimate concentrations from the spectra. This automated approach enables gathering spectra for various applications under uniform conditions in high-throughput fermentation processes, calibration procedures, and offline evaluations. This allows data to be combined to train sophisticated machine learning models with improved generalization. Consequently, we can develop accurate models more quickly for new applications by reusing data from prior applications, thereby reducing the need for extensive calibration data.

Advancements in space telescopes have opened new avenues for gathering vast amounts of data on exoplanet atmosphere spectra. However, accurately extracting chemical and physical properties from these spectra poses significant challenges due to the non-linear nature of the underlying physics. This paper presents novel machine learning models developed by the AstroAI team for the Ariel Data Challenge 2023, where one of the models secured the top position among 293 competitors. Leveraging Normalizing Flows, our models predict the posterior probability distribution of atmospheric parameters under different atmospheric assumptions. Moreover, we introduce an alternative model that exhibits higher performance potential than the winning model, despite scoring lower in the challenge. These findings highlight the need to reevaluate the evaluation metric and prompt further exploration of more efficient and accurate approaches for exoplanet atmosphere spectra analysis. Finally, we present recommendations to enhance the challenge and models, providing valuable insights for future applications on real observational data. These advancements pave the way for more effective and timely analysis of exoplanet atmospheric properties, advancing our understanding of these distant worlds.

Modern-day time-domain photometric surveys collect a lot of observations of various astronomical objects and the coming era of large-scale surveys will provide even more information on their properties. Spectroscopic follow-ups are especially crucial for transients such as supernovae and most of these objects have not been subject to such studies. }{Flux time series are actively used as an affordable alternative for photometric classification and characterization, for instance, peak identifications and luminosity decline estimations. However, the collected time series are multidimensional and irregularly sampled, while also containing outliers and without any well-defined systematic uncertainties. This paper presents a search for the best-performing methods to approximate the observed light curves over time and wavelength for the purpose of generating time series with regular time steps in each passband.}{We examined several light curve approximation methods based on neural networks such as multilayer perceptrons, Bayesian neural networks, and normalizing flows to approximate observations of a single light curve. Test datasets include simulated PLAsTiCC and real Zwicky Transient Facility Bright Transient Survey light curves of transients.}{The tests demonstrate that even just a few observations are enough to fit the networks and improve the quality of approximation, compared to state-of-the-art models. The methods described in this work have a low computational complexity and are significantly faster than Gaussian processes. Additionally, we analyzed the performance of the approximation techniques from the perspective of further peak identification and transients classification. The study results have been released in an open and user-friendly Fulu Python library available on GitHub for the scientific community.

Deep spectrophotometry has proved to be a fundamental tool to improve our knowledge on the chemical content of planetary nebulae. With the arrival of very efficient spectrographs installed in the largest ground-based telescopes, outstanding spectra have been obtained. These data are essential to constrain state-of-the-art nucleosynthesis models in asymptotic giant branch stars and, in general, to understand the chemical evolution of our Galaxy. In this paper we review the last advances on the chemical composition of the ionized gas in planetary nebulae based on faint emission lines observed through very deep spectrophotometric data.

With the advent of new spectroscopic surveys from ground and space, observing up to hundreds of millions of galaxies, spectra classification will become overwhelming for standard analysis techniques. To prepare for this challenge, we introduce a family of deep learning tools to classify features in one-dimensional spectra. As the first application of these Galaxy Spectra neural Networks (GaSNets), we focus on tools specialized at identifying emission lines from strongly lensed star-forming galaxies in the eBOSS spectra. We first discuss the training and testing of these networks and define a threshold probability, PL, of 95% for the high quality event detection. Then, using a previous set of spectroscopically selected strong lenses from eBOSS, confirmed with HST, we estimate a completeness of ~80% as the fraction of lenses recovered above the adopted PL. We finally apply the GaSNets to ~1.3M spectra to collect a first list of ~430 new high quality candidates identified with deep learning applied to spectroscopy and visually graded as highly probable real events. A preliminary check against ground-based observations tentatively shows that this sample has a confirmation rate of 38%, in line with previous samples selected with standard (no deep learning) classification tools and follow-up by Hubble Space Telescope. This first test shows that machine learning can be efficiently extended to feature recognition in the wavelength space, which will be crucial for future surveys like 4MOST, DESI, Euclid, and the Chinese Space Station Telescope (CSST).

We present the discovery of 118 new ultracool dwarf candidates, discovered using a new machine learning tool, named SMDET, applied to time series images from the Wide-field Infrared Survey Explorer. We gathered photometric and astrometric data to estimate each candidate's spectral type, distance, and tangential velocity. This sample has a photometrically estimated spectral class distribution of 28 M dwarfs, 64 L dwarfs, and 18 T dwarfs. We also identify a T subdwarf candidate, two extreme T subdwarf candidates, and two candidate young ultracool dwarfs. Five objects did not have enough photometric data for any estimations to be made. To validate our estimated spectral types, spectra were collected for 2 objects, yielding confirmed spectral types of T5 (estimated T5) and T3 (estimated T4). Demonstrating the effectiveness of machine learning tools as a new large-scale discovery technique.

We present a web-based software tool, the Virtual Quantum Optics Laboratory (VQOL), that may be used for designing and executing realistic simulations of quantum optics experiments. A graphical user interface allows one to rapidly build and configure a variety of different optical experiments, while the runtime environment provides unique capabilities for visualization and analysis. All standard linear optical components are available as well as sources of thermal, coherent, and entangled Gaussian states. A unique aspect of VQOL is the introduction of non-Gaussian measurements using detectors modeled as deterministic devices that "click" when the amplitude of the light falls above a given threshold. We describe the underlying theoretical models and provide several illustrative examples. We find that VQOL provides a a faithful representation of many experimental quantum optics phenomena and may serve as both a useful instructional tool for students as well as a valuable research tool for practitioners.

Image datasets are essential not only in validating existing methods in computer vision but also in developing new methods. Most existing image datasets focus on trichromatic intensity images to mimic human vision. However, polarization and spectrum, the wave properties of light that animals in harsh environments and with limited brain capacity often rely on, remain underrepresented in existing datasets. Although spectro-polarimetric datasets exist, these datasets have insufficient object diversity, limited illumination conditions, linear-only polarization data, and inadequate image count. Here, we introduce two spectro-polarimetric datasets: trichromatic Stokes images and hyperspectral Stokes images. These novel datasets encompass both linear and circular polarization; they introduce multiple spectral channels; and they feature a broad selection of real-world scenes. With our dataset in hand, we analyze the spectro-polarimetric image statistics, develop efficient representations of such high-dimensional data, and evaluate spectral dependency of shape-from-polarization methods. As such, the proposed dataset promises a foundation for data-driven spectro-polarimetric imaging and vision research. Dataset and code will be publicly available.

Attempts to probe the atmospheres of rocky planets around M dwarfs present both promise and peril. While their favorable planet-to-star radius ratios enable searches for even thin secondary atmospheres, their high activity levels and high-energy outputs threaten atmosphere survival. Here, we present the 0.6--2.85\,mum transmission spectrum of the 1.1\,rm R_oplus, sim340\,K rocky planet TRAPPIST-1\,c obtained over two JWST NIRISS/SOSS transit observations. Each of the two spectra displays 100--500\,ppm signatures of stellar contamination. Despite being separated by 367\,days, the retrieved spot and faculae properties are consistent between the two visits, resulting in nearly identical transmission spectra. Jointly retrieving for stellar contamination and a planetary atmosphere reveals that our spectrum can rule out hydrogen-dominated, lesssim300times solar metallicity atmospheres with effective surface pressures down to 10\,mbar at the 3-sigma level. For high-mean molecular weight atmospheres, where O_2 or N_2 is the background gas, our spectrum disfavors partial pressures of more than sim10\,mbar for H_2O, CO, NH_3 and CH_4 at the 2-sigma level. Similarly, under the assumption of a 100\% H_2O, NH_3, CO, or CH_4 atmosphere, our spectrum disfavors thick, >1\,bar atmospheres at the 2-sigma level. These non-detections of spectral features are in line with predictions that even heavier, CO_2-rich, atmospheres would be efficiently lost on TRAPPIST-1\,c given the cumulative high-energy irradiation experienced by the planet. Our results further stress the importance of robustly accounting for stellar contamination when analyzing JWST observations of exo-Earths around M dwarfs, as well as the need for high-fidelity stellar models to search for the potential signals of thin secondary atmospheres.

To meet the challenges of high-resolution molecular spectroscopy, increasingly sophisticated spectroscopic techniques were developed. For a long time FTIR and laser-based spectroscopies were used for these studies. The recent development of dual-comb spectroscopy at high-resolution makes this technique a powerful tool for gas phase studies. We report on the use and characterization of the IRis-F1, a tabletop mid-infrared dual-comb spectrometer, in the newly developed step-sweep mode. The resolution of the wavenumber axis is increased by step-wise tuning (interleaving) and accurate measurement of the laser center wavelength and repetition frequency. Doppler limited measurements of N2O and CH4 reveal a wavenumber accuracy of 1E-4 cm-1 on the covered range of > 50 cm-1. Measured half-widths of absorption lines show no systematic broadening, indicating a negligible instrument response function. Finally, measurements of nitrogen pressure broadening coefficients in the v4 band of methane show that quantum cascade laser dual-comb spectroscopy in step-sweep mode is well adapted for measurements of precision spectroscopic data, in particular line shape parameters.

Most Galactic Globular Clusters (GCs) harbour multiple populations of stars (MPs), composed of at least two generations: the first characterized by a "standard" α-enhanced metal mixture, as observed in field halo stars of the Milky Way, and the second displaying anti-correlated CN--ONa chemical abundance pattern in combination with an enhanced helium fraction. Adequate collections of stellar spectra are needed to characterize the effect of such stellar abundance changes on the integrated light of GCs. We present a grid of synthetic stellar spectra covering the atmospheric parameters relevant to old stellar populations at four subsolar metallicities and two abundance patterns, representative of first- and second-generations of stars in GCs. Integrated spectra of populations were computed using our stellar grid and empirical stellar populations, namely, colour-magnitude diagrams from literature for Galactic GCs. The spectra range from 290 to 1000nm, where we measured the effect on several spectrophotometric indices due to the surface abundance variations attributed to MPs. We find non-negligible effects of the MPs on spectroscopic indices sensitive to C, N, Ca, or Na, and on Balmer indices; we also describe how MPs modify specific regions in the near-UV and near-IR that can be measured with narrow or medium photometric passbands. The effects vary with metallicity. A number of these changes remain detectable even when accounting for the stochastic fluctuations due to the finite nature of the stellar population cluster.

The annotation (assigning structural chemical identities) of MS/MS spectra remains a significant challenge due to the enormous molecular diversity in biological samples and the limited scope of reference databases. Currently, the vast majority of spectral measurements remain in the "dark chemical space" without structural annotations. To improve annotation, we propose MADGEN (Mass-spec Attends to De Novo Molecular GENeration), a scaffold-based method for de novo molecular structure generation guided by mass spectrometry data. MADGEN operates in two stages: scaffold retrieval and spectra-conditioned molecular generation starting with the scaffold. In the first stage, given an MS/MS spectrum, we formulate scaffold retrieval as a ranking problem and employ contrastive learning to align mass spectra with candidate molecular scaffolds. In the second stage, starting from the retrieved scaffold, we employ the MS/MS spectrum to guide an attention-based generative model to generate the final molecule. Our approach constrains the molecular generation search space, reducing its complexity and improving generation accuracy. We evaluate MADGEN on three datasets (NIST23, CANOPUS, and MassSpecGym) and evaluate MADGEN's performance with a predictive scaffold retriever and with an oracle retriever. We demonstrate the effectiveness of using attention to integrate spectral information throughout the generation process to achieve strong results with the oracle retriever.

Isotopic substitution in molecular systems can affect fundamental molecular properties including the energy position and spacing of electronic, vibrational and rotational levels, thus modifying the dynamics associated to their coherent superposition. In extreme ultraviolet spectroscopy, the photoelectron leaving the molecule after the absorption of a single photon can trigger an ultrafast nuclear motion in the cation, which can lead, eventually, to molecular fragmentation. This dynamics depends on the mass of the constituents of the cation, thus showing, in general, a significant isotopic dependence. In time-resolved attosecond photoelectron interferometry, the absorption of the extreme ultraviolet photon is accompanied by the exchange of an additional quantum of energy (typically in the infrared spectral range) with the photoelectron-photoion system, offering the opportunity to investigate in time the influence of isotopic substitution on the characteristics of the photoionisation dynamics. Here we show that attosecond photoelectron interferometry is sensitive to isotopic substitution by investigating the two-color photoionisation spectra measured in a mixture of methane (CH_4) and deuteromethane (CD_4). The isotopic dependence manifests itself in the modification of the amplitude and contrast of the oscillations of the photoelectron peaks generated in the two-color field with the two isotopologues. The observed effects are interpreted considering the differences in the time evolution of the nuclear autocorrelation functions in the two molecules.

We report on an extraction of the polarized photoproduction cross-section for the proton, deuteron, neutron and ^3He, obtained by extrapolating electron scattering data to the real photon point. The data are from the Jefferson Lab E97-110 (^3He) and CLAS EG4 (proton and deuteron) experiments. Information on the neutron is extracted from the deuteron or ^3He data using the weak binding approximation. Comparing with data obtained with real photons, we find that while the proton results agree, our results on the deuteron and the neutron exhibit a larger strength in the Δ(1232) region, and are more consistent with isospin symmetry when compared with the proton results.

scqubits is an open-source Python package for simulating and analyzing superconducting circuits. It provides convenient routines to obtain energy spectra of common superconducting qubits, such as the transmon, fluxonium, flux, cos(2ϕ) and the 0-π qubit. scqubits also features a number of options for visualizing the computed spectral data, including plots of energy levels as a function of external parameters, display of matrix elements of various operators as well as means to easily plot qubit wavefunctions. Many of these tools are not limited to single qubits, but extend to composite Hilbert spaces consisting of coupled superconducting qubits and harmonic (or weakly anharmonic) modes. The library provides an extensive suite of methods for estimating qubit coherence times due to a variety of commonly considered noise channels. While all functionality of scqubits can be accessed programatically, the package also implements GUI-like widgets that, with a few clicks can help users both create relevant Python objects, as well as explore their properties through various plots. When applicable, the library harnesses the computing power of multiple cores via multiprocessing. scqubits further exposes a direct interface to the Quantum Toolbox in Python (QuTiP) package, allowing the user to efficiently leverage QuTiP's proven capabilities for simulating time evolution.

The search for low-cost, durable, and effective catalysts is essential for green hydrogen production and carbon dioxide upcycling to help in the mitigation of climate change. Discovery of new catalysts is currently limited by the gap between what AI-accelerated computational models predict and what experimental studies produce. To make progress, large and diverse experimental datasets are needed that are reproducible and tested at industrially-relevant conditions. We address these needs by utilizing a comprehensive high-throughput characterization and experimental pipeline to create the Open Catalyst Experiments 2024 (OCX24) dataset. The dataset contains 572 samples synthesized using both wet and dry methods with X-ray fluorescence and X-ray diffraction characterization. We prepared 441 gas diffusion electrodes, including replicates, and evaluated them using zero-gap electrolysis for carbon dioxide reduction (CO_2RR) and hydrogen evolution reactions (HER) at current densities up to 300 mA/cm^2. To find correlations with experimental outcomes and to perform computational screens, DFT-verified adsorption energies for six adsorbates were calculated on sim20,000 inorganic materials requiring 685 million AI-accelerated relaxations. Remarkably from this large set of materials, a data driven Sabatier volcano independently identified Pt as being a top candidate for HER without having any experimental measurements on Pt or Pt-alloy samples. We anticipate the availability of experimental data generated specifically for AI training, such as OCX24, will significantly improve the utility of computational models in selecting materials for experimental screening.

We present a data acquisition~(DAQ) software based on the MIDAS framework, specifically for gaseous detectors to support the detector deployments and applications. It implements a comprehensive suite of functions, including parameter configuration, data acquisition, decoding, and storage, alongside web-based operation and real-time monitoring capabilities. We establish a fully unified workflow spanning data acquisition to offline analysis, enabling real-time visualization of signal waveforms and energy spectra. The system has been successfully deployed in the PandaX-III experiment, which utilized a high-pressure gaseous detector to search for neutrinoless double beta decay. Its performance and stability have been validated through tests involving two distinct electronics setups and joint commissioning with the detector.

With its exquisite sensitivity, wavelength coverage, and spatial and spectral resolution, the James Webb Space Telescope is poised to revolutionise our view of the distant, high-redshift (z>5) Universe. While Webb's spectroscopic observations will be transformative for the field, photometric observations play a key role in identifying distant objects and providing more comprehensive samples than accessible to spectroscopy alone. In addition to identifying objects, photometric observations can also be used to infer physical properties and thus be used to constrain galaxy formation models. However, inferred physical properties from broadband photometric observations, particularly in the absence of spectroscopic redshifts, often have large uncertainties. With the development of new tools for forward modelling simulations it is now routinely possible to predict observational quantities, enabling a direct comparison with observations. With this in mind, in this work, we make predictions for the colour evolution of galaxies at z=5-15 using the FLARES: First Light And Reionisation Epoch Simulations cosmological hydrodynamical simulation suite. We predict a complex evolution, driven predominantly by strong nebular line emission passing through individual bands. These predictions are in good agreement with existing constraints from Hubble and Spitzer as well as some of the first results from Webb. We also contrast our predictions with other models in the literature: while the general trends are similar we find key differences, particularly in the strength of features associated with strong nebular line emission. This suggests photometric observations alone should provide useful discriminating power between different models.

We present a low-cost ultraviolet to infrared absolute quantum efficiency detector characterization system developed using commercial off-the-shelf components. The key components of the experiment include a light source,a regulated power supply, a monochromator, an integrating sphere, and a calibrated photodiode. We provide a step-by-step procedure to construct the photon and quantum efficiency transfer curves of imaging sensors. We present results for the GSENSE 2020 BSI CMOS sensor and the Sony IMX 455 BSI CMOS sensor. As a reference for similar characterizations, we provide a list of parts and associated costs along with images of our setup.

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.

Recent JWST observations with NIRCam and MIRI of the ultra-short-period super-Earth 55 Cancri e indicate a possible volatile atmosphere surrounding the planet. Previous analysis of the NIRCam spectra suggested potential absorption features from CO2 or CO and significant sub-weekly variability. The MIRI low-resolution spectrum does not contain substantial features but was found to be consistent with effective heat redistribution models. In this work, we computed a grid of over 25000 self-consistent 1D forward models incorporating H-N-O-C-S-P-Si-Ti equilibrium chemistry and assessed plausible atmospheric compositions based on the current JWST data. Despite exhaustive analysis, the composition and properties of the atmosphere remain elusive. While our results statistically favour a global, hydrogen-free, nitrogen-dominated atmosphere enriched in PO and CO2, various alternative compositions, including H2O-,CO-, PH3-, or Si-bearing remain viable explanations. Unconstrained heat redistribution efficiency and absolute NIRCam flux are among the largest sources of uncertainty in our analysis. We also find that the heat redistribution factor and surface pressure are highly degenerate with atmospheric composition, and that these parameters cannot be independently constrained using current JWST observations. Furthermore, we show that the observed variability may arise from dynamic interactions between the atmosphere and an underlying magma ocean, driving rapid shifts in atmospheric chemistry and thermal emission. Our results highlight the importance of using self-consistent forward models when analysing novel JWST spectra with limited signal-to-noise ratios -- such as those of 55 Cancri e -- as it allows for a more comprehensive evaluation of potential atmospheric scenarios while also being less sensitive to subtle spectral differences than retrievals...

We investigate spectral features of bottomonium at high temperature, in particular the thermal mass shift and width of ground state S-wave and P-wave state. We employ and compare a range of methods for determining these features from lattice NRQCD correlators, including direct correlator analyses (multi-exponential fits and moments of spectral functions), linear methods (Backus-Gilbert, Tikhonov and HLT methods), and Bayesian methods for spectral function reconstruction (MEM and BR). We comment on the reliability and limitations of the various methods.

This study introduces a line list for the abundance analysis of F and G type stars across the 4080-9675 A wavelength range. A systematic search employing lower excitation potentials, accurate log gf values, and an updated multiplet table led to the identification of 592 lines across 33 species (25 elements), including C, O, Mg (ionized), Al, P, S, Cu, Zr (neutral), and La. To determine the uncertainties in log gf values, we assessed solar abundance using a very high-resolution (R=1000000) disk-integrated solar spectrum. These lines were confirmed to be blend-free in the solar spectrum. The line list was further validated by analyzing the metal-poor star HD 218209 (G6V), which is notable for its well-documented and reliable abundance in literature. The abundances were obtained using the equivalent width (EW) method and further refined by applying the spectrum synthesis method. A comparative analysis with the Gaia ESO line list v.6, provided by the Gaia ESO collaboration, revealed additional neutral and ionized Fe lines. This extensively refined line list will facilitate precise stellar parameter determinations and accurate abundance analyses of spectra within the PolarBASE spectral library.

The coupled cluster calculations with accounting for relativistic effects to study spectroscopic and chemical properties of element 120 (E120) are performed. Similar calculations for Ba are also done and they are in a good agreement with the experimental data. Dissociation energies of diatomic X-H and X-Au molecules, where X=E120, Ba, are calculated; for E120 they are found to be 1.5div2 times smaller than those for Ba.

Spectrum of ^7Li and elastic scattering reaction ^4He(^3H, ^3H)^4He are studied using the unified description of the Gamow shell model in the coupled-channel formulation (GSMCC). The reaction channels are constructed using the cluster expansion with the two mass partitions [^4He + ^3H], [^6Li + n].

Due to the limited generalization and interpretability of deep learning classifiers, The final vetting of rare celestial object candidates still relies on expert visual inspection--a manually intensive process. In this process, astronomers leverage specialized tools to analyze spectra and construct reliable catalogs. However, this practice has become the primary bottleneck, as it is fundamentally incapable of scaling with the data deluge from modern spectroscopic surveys. To bridge this gap, we propose Spec-o3, a tool-augmented vision-language agent that performs astronomer-aligned spectral inspection via interleaved multimodal chain-of-thought reasoning. Spec-o3 is trained with a two-stage post-training recipe: cold-start supervised fine-tuning on expert inspection trajectories followed by outcome-based reinforcement learning on rare-type verification tasks. Evaluated on five rare-object identification tasks from LAMOST, Spec-o3 establishes a new State-of-the-Art, boosting the macro-F1 score from 28.3 to 76.5 with a 7B parameter base model and outperforming both proprietary VLMs and specialized deep models. Crucially, the agent demonstrates strong generalization to unseen inspection tasks across survey shifts (from LAMOST to SDSS/DESI). Expert evaluations confirm that its reasoning traces are coherent and physically consistent, supporting transparent and trustworthy decision-making. Code, data, and models are available at https://github.com/Maxwell-Jia/spec-o3{Project HomePage}.

The Sun provides a standard reference against which we compare the chemical abundances found anywhere else in the Universe. Nevertheless, there is not a unique 'solar' composition, since the chemical abundances found in the solar interior, the photosphere, the upper atmosphere, or the solar wind, are not exactly the same. The composition of the solar photosphere, usually preferred as a reference, changes with time due to diffusion, convection, and probably accretion. In addition, we do not know the solar photospheric abundances, inferred from the analysis of the solar spectrum using model atmospheres, with high accuracy, and uncertainties for many elements exceed 25%. This paper gives an overview of the methods and pitfalls of spectroscopic analysis, and discusses the chemistry of the Sun in the context of the solar system.

Short-pulse, ultra high-intensity lasers have opened new regimes for studying fusion plasmas and creating novel ultra-short ion beams and neutron sources. Diagnosing the plasma in these experiments is important for optimizing the fusion yield but difficult due to the picosecond time scales, 10s of micron-cubed volumes and high densities. We propose to use the yields of photons and neutrons produced by parallel reactions involving the same reactants to diagnose the plasma conditions and predict the yields of specific reactions of interest. In this work, we focus on verifying the yield of the high-interest aneutronic proton-boron fusion reaction ^{11}{B}(p,2α){}^4{He}, which is difficult to measure directly due to the short stopping range of the produced αs in most materials. We identify promising photon-producing reactions for this purpose and compute the ratios of the photon yield to the α yield as a function of plasma parameters. In beam fusion experiments, the {}^{11}{C} yield is an easily-measurable observable to verify the α yield. In light of our results, improving and extending measurements of the cross sections for these parallel reactions are important steps to gaining greater control over these laser-driven fusion plasmas.

Over the past decade, the study of extrasolar planets has evolved rapidly from plain detection and identification to comprehensive categorization and characterization of exoplanet systems and their atmospheres. Atmospheric retrieval, the inverse modeling technique used to determine an exoplanetary atmosphere's temperature structure and composition from an observed spectrum, is both time-consuming and compute-intensive, requiring complex algorithms that compare thousands to millions of atmospheric models to the observational data to find the most probable values and associated uncertainties for each model parameter. For rocky, terrestrial planets, the retrieved atmospheric composition can give insight into the surface fluxes of gaseous species necessary to maintain the stability of that atmosphere, which may in turn provide insight into the geological and/or biological processes active on the planet. These atmospheres contain many molecules, some of them biosignatures, spectral fingerprints indicative of biological activity, which will become observable with the next generation of telescopes. Runtimes of traditional retrieval models scale with the number of model parameters, so as more molecular species are considered, runtimes can become prohibitively long. Recent advances in machine learning (ML) and computer vision offer new ways to reduce the time to perform a retrieval by orders of magnitude, given a sufficient data set to train with. Here we present an ML-based retrieval framework called Intelligent exoplaNet Atmospheric RetrievAl (INARA) that consists of a Bayesian deep learning model for retrieval and a data set of 3,000,000 synthetic rocky exoplanetary spectra generated using the NASA Planetary Spectrum Generator. Our work represents the first ML retrieval model for rocky, terrestrial exoplanets and the first synthetic data set of terrestrial spectra generated at this scale.

Solid-state quantum emitters have emerged as a leading quantum memory for quantum networking applications. However, standard optical characterization techniques are neither efficient nor repeatable at scale. In this work, we introduce and demonstrate spectroscopic techniques that enable large-scale, automated characterization of color centers. We first demonstrate the ability to track color centers by registering them to a fabricated machine-readable global coordinate system, enabling systematic comparison of the same color center sites over many experiments. We then implement resonant photoluminescence excitation in a widefield cryogenic microscope to parallelize resonant spectroscopy, achieving two orders of magnitude speed-up over confocal microscopy. Finally, we demonstrate automated chip-scale characterization of color centers and devices at room temperature, imaging thousands of microscope fields of view. These tools will enable accelerated identification of useful quantum emitters at chip-scale, enabling advances in scaling up color center platforms for quantum information applications, materials science, and device design and characterization.

Recent advancements in artificial intelligence have sparked interest in scientific assistants that could support researchers across the full spectrum of scientific workflows, from literature review to experimental design and data analysis. A key capability for such systems is the ability to process and reason about scientific information in both visual and textual forms - from interpreting spectroscopic data to understanding laboratory setups. Here, we introduce MaCBench, a comprehensive benchmark for evaluating how vision-language models handle real-world chemistry and materials science tasks across three core aspects: data extraction, experimental understanding, and results interpretation. Through a systematic evaluation of leading models, we find that while these systems show promising capabilities in basic perception tasks - achieving near-perfect performance in equipment identification and standardized data extraction - they exhibit fundamental limitations in spatial reasoning, cross-modal information synthesis, and multi-step logical inference. Our insights have important implications beyond chemistry and materials science, suggesting that developing reliable multimodal AI scientific assistants may require advances in curating suitable training data and approaches to training those models.

Metasurfaces are ultrathin, engineered materials composed of nanostructures that manipulate light in ways unattainable by natural materials. Recent advances have leveraged computational optimization, machine learning, and deep learning to automate their design. However, existing approaches exhibit two fundamental limitations: (1) they often restrict the model to generating only a subset of design parameters, and (2) they rely on heavily downsampled spectral targets, which compromises both the novelty and accuracy of the resulting structures. The core challenge lies in developing a generative model capable of exploring a large, unconstrained design space while precisely capturing the intricate physical relationships between material parameters and their high-resolution spectral responses. In this paper, we introduce MetaDiT, a novel framework for high-fidelity metasurface design that addresses these limitations. Our approach leverages a robust spectrum encoder pretrained with contrastive learning, providing strong conditional guidance to a Diffusion Transformer-based backbone. Experiments demonstrate that MetaDiT outperforms existing baselines in spectral accuracy, we further validate our method through extensive ablation studies. Our code and model weights will be open-sourced to facilitate future research.

Machine learning is now used in many areas of astrophysics, from detecting exoplanets in Kepler transit signals to removing telescope systematics. Recent work demonstrated the potential of using machine learning algorithms for atmospheric retrieval by implementing a random forest to perform retrievals in seconds that are consistent with the traditional, computationally-expensive nested-sampling retrieval method. We expand upon their approach by presenting a new machine learning model, plan-net, based on an ensemble of Bayesian neural networks that yields more accurate inferences than the random forest for the same data set of synthetic transmission spectra. We demonstrate that an ensemble provides greater accuracy and more robust uncertainties than a single model. In addition to being the first to use Bayesian neural networks for atmospheric retrieval, we also introduce a new loss function for Bayesian neural networks that learns correlations between the model outputs. Importantly, we show that designing machine learning models to explicitly incorporate domain-specific knowledge both improves performance and provides additional insight by inferring the covariance of the retrieved atmospheric parameters. We apply plan-net to the Hubble Space Telescope Wide Field Camera 3 transmission spectrum for WASP-12b and retrieve an isothermal temperature and water abundance consistent with the literature. We highlight that our method is flexible and can be expanded to higher-resolution spectra and a larger number of atmospheric parameters.

We present synthetic light curves and spectra from three-dimensional (3D) Monte Carlo radiative transfer simulations based on a 3D core-collapse supernova explosion model of an ultra-stripped 3.5,M_{odot} progenitor. Our calculations predict a fast and faint transient with Delta m_{15} sim 1- 2,mag and peak bolometric luminosity between -15.3,mag and -16.4,mag. Due to a large-scale unipolar asymmetry in the distribution of ^{56}Ni, there is a pronounced viewing-angle dependence with about 1,mag difference between the directions of highest and lowest luminosity. The predicted spectra for this rare class of explosions do not yet match any observed counterpart. They are dominated by prominent Mg~II lines, but features from O, C, Si, and Ca are also found. In particular, the O~I line at 7{774} appears as a blended feature together with Mg~II emission. Our model is not only faster and fainter than the observed Ib/c supernova population, but also shows a correlation between higher peak luminosity and larger Delta m_{15} that is not present in observational samples. A possible explanation is that the unusually small ejecta mass of our model accentuates the viewing-angle dependence of the photometry. We suggest that the viewing-angle dependence of the photometry may be used to constrain asymmetries in explosion models of more typical stripped-envelope supernova progenitors in future.

Integral field unit (IFU) spectroscopy provides spatially resolved spectra across galaxies, offering crucial insights into their evolution. However, its high observational cost limits current IFU datasets to sim 10^4 objects. We present a multi-modal, probabilistic foundation model that predicts high-resolution spectra with calibrated uncertainties at arbitrary spatial locations within a galaxy directly from broadband images. Built on a masked autoencoder framework, our architecture injects fiber positional encodings and redshift aware wavelength encodings, enabling spatially conditioned predictions. Trained on 4.7 million images and single fiber spectroscopic observations from the Dark Energy Spectroscopic Instrument (DESI) survey, our model exploits the natural variance of fiber placements and the morphological self-similarity of galaxies to achieve IFU-like capabilities without any IFU training data. Predicted emission line flux maps match independent IFU observations from the Mapping Nearby Galaxies at APO (MaNGA) survey, with performance comparable to a supervised baseline trained directly on IFU data.

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.

Small-molecule identification from tandem mass spectrometry (MS/MS) remains a bottleneck in untargeted settings where spectral libraries are incomplete. While deep learning offers a solution, current approaches typically fall into two extremes: explicit generative models that construct molecular graphs atom-by-atom, or joint contrastive models that learn cross-modal subspaces from scratch. We introduce SpecBridge, a novel implicit alignment framework that treats structure identification as a geometric alignment problem. SpecBridge fine-tunes a self-supervised spectral encoder (DreaMS) to project directly into the latent space of a frozen molecular foundation model (ChemBERTa), and then performs retrieval by cosine similarity to a fixed bank of precomputed molecular embeddings. Across MassSpecGym, Spectraverse, and MSnLib benchmarks, SpecBridge improves top-1 retrieval accuracy by roughly 20-25% relative to strong neural baselines, while keeping the number of trainable parameters small. These results suggest that aligning to frozen foundation models is a practical, stable alternative to designing new architectures from scratch. The code for SpecBridge is released at https://github.com/HassounLab/SpecBridge.

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.

Half of the JWST high-contrast imaging objects will only have photometric data {{as of Cycle 2}}. However, to better understand their atmospheric chemistry which informs formation origin, spectroscopic data are preferred. Using HIP 65426 b, we investigate to what extent planet properties and atmospheric chemical abundance can be retrieved with only JWST photometric data points (2.5-15.5 mum) in conjunction with ground-based archival low-resolution spectral data (1.0-2.3 mum). We find that the data is consistent with an atmosphere with solar metallicity and C/O ratios at 0.40 and 0.55. We rule out 10x solar metallicity and an atmosphere with C/O = 1.0. We also find strong evidence of silicate clouds but no sign of an enshrouding featureless {{dust}} extinction. This work offers guidance and cautionary tales on analyzing data in the absence of medium-to-high resolution spectral data.

The AMS-02 experiment recently published time-dependent fluxes of deuterons (D) from May 2011 to April 2021, divided into 33 periods of four Bartels rotations each. These temporal structures are associated with solar modulation. In this study, three modified force-field approximation are employed to examine the long-term behavior of cosmic-ray (CR) isotopes such as D, ^3He, and ^4He, as well as the ratios D/^3He and ^3He/^4He. The solar modulation potential is rigidity-dependent for these modified force-field approximation models. Due to the unknown local interstellar spectrum (LIS) for these isotopes, we utilize the Non-LIS method for solar modulation. By fitting to the AMS-02 time-dependent fluxes, we derive the solar modulation parameters. Our findings prove the assumption in literature that all isotopes can be fitted using the same solar modulation parameters and it shown that the modified FFA models are validated parametrization for solar modulation. Based on these, we forecast the daily fluxes of D, ^3He and ^4He from 2011 to 2020.

The wavelength-coverage and sensitivity of JWST now enables us to probe the rest-frame UV - optical spectral energy distributions (SEDs) of galaxies at high-redshift (z>4). From these SEDs it is, in principle, through SED fitting possible to infer key physical properties, including stellar masses, star formation rates, and dust attenuation. These in turn can be compared with the predictions of galaxy formation simulations allowing us to validate and refine the incorporated physics. However, the inference of physical properties, particularly from photometry alone, can lead to large uncertainties and potential biases. Instead, it is now possible, and common, for simulations to be forward-modelled to yield synthetic observations that can be compared directly to real observations. In this work, we measure the JWST broadband fluxes and colours of a robust sample of 5<z<10 galaxies using the Cosmic Evolution Early Release Science (CEERS) Survey. We then analyse predictions from a variety of models using the same methodology and compare the NIRCam/F277W magnitude distribution and NIRCam colours with observations. We find that the predicted and observed magnitude distributions are similar, at least at 5<z<8. At z>8 the distributions differ somewhat, though our observed sample size is small and thus susceptible to statistical fluctuations. Likewise, the predicted and observed colour evolution show broad agreement, at least at 5<z<8. There is however some disagreement between the observed and modelled strength of the strong line contribution. In particular all the models fails to reproduce the F410M-F444W colour at z>8, though, again, the sample size is small here.

This paper introduces a novel benchmark dataset of Visible and Near-Infrared (VNIR) hyperspectral imagery acquired via an unmanned aerial vehicle (UAV) platform for landmine and unexploded ordnance (UXO) detection research. The dataset was collected over a controlled test field seeded with 143 realistic surrogate landmine and UXO targets, including surface, partially buried, and fully buried configurations. Data acquisition was performed using a Headwall Nano-Hyperspec sensor mounted on a multi-sensor drone platform, flown at an altitude of approximately 20.6 m, capturing 270 contiguous spectral bands spanning 398-1002 nm. Radiometric calibration, orthorectification, and mosaicking were performed followed by reflectance retrieval using a two-point Empirical Line Method (ELM), with reference spectra acquired using an SVC spectroradiometer. Cross-validation against six reference objects yielded RMSE values below 1.0 and SAM values between 1 and 6 degrees in the 400-900 nm range, demonstrating high spectral fidelity. The dataset is released alongside raw radiance cubes, GCP/AeroPoint data, and reference spectra to support reproducible research. This contribution fills a critical gap in open-access UAV-based hyperspectral data for landmine detection and offers a multi-sensor benchmark when combined with previously published drone-based electromagnetic induction (EMI) data from the same test field.

Red supergiants may lose significant mass through steady winds and episodic eruptions in the final 100-1000 years before the core collapses, shaping their circumstellar environment. Interaction between supernova (SN) ejecta and distant circumstellar material (CSM) can generate shocks, which can energize the ejecta and serve as a key power source during the nebular phase of the SN. In the present work, we investigate the nebular spectrum of SN 2023ixf, observed one year post-explosion (at +363 d) with the recently commissioned WEAVE instrument on the 4.2m William Herschel Telescope. This marks the first supernova spectrum captured with WEAVE. In this spectrum, Halpha exhibits a peculiar evolution, flanked by blueward and redward broad components centred at simpm 5650,km,s^{-1} from the rest velocity of Halpha, which are seen for only a few SNe to date. These features indicate energy deposition from shocks generated by the interaction of ejecta with a CSM expelled nearly 350 - 640 years pre-explosion. Comparisons of the +363 d spectrum with model spectra from the literature, that include varying shock powers, suggest a shock power of at least sim 5 times 10 ^{40},erg,s^{-1} at this epoch. Additionally, analysis of the [O I] doublet, along with other prominent emission lines, provides evidence for clumpiness, dust formation, and asymmetry within the ejecta and/or the surrounding CSM. These emission lines also helped to constrain the oxygen mass (approx0.19^{scriptscriptstyle +0.08}_{scriptscriptstyle -0.04} M_odot), He-core mass (<3 M_odot) and the zero-age main sequence mass (lesssim 12 M_odot) of the progenitor of SN 2023ixf. The comparison with other Type II SNe highlights SN 2023ixf's unique shock interaction signatures and evidence of dust formation, setting it apart in terms of evolution and dynamics.

We present AstroCLIP, a strategy to facilitate the construction of astronomical foundation models that bridge the gap between diverse observational modalities. We demonstrate that a cross-modal contrastive learning approach between images and optical spectra of galaxies yields highly informative embeddings of both modalities. In particular, we apply our method on multi-band images and optical spectra from the Dark Energy Spectroscopic Instrument (DESI), and show that: (1) these embeddings are well-aligned between modalities and can be used for accurate cross-modal searches, and (2) these embeddings encode valuable physical information about the galaxies -- in particular redshift and stellar mass -- that can be used to achieve competitive zero- and few- shot predictions without further finetuning. Additionally, in the process of developing our approach, we also construct a novel, transformer-based model and pretraining approach for processing galaxy spectra.

Precision beta decay experiments serve as powerful probes of physics beyond the Standard Model, enabling stringent tests of fundamental symmetries of nature. In particular, these experiments primarily focus on precise determinations of the Cabibbo-Kobayashi-Maskawa matrix element Vud and the search for exotic weak currents, both of which depend critically on theoretical calculations of radiative, recoil-order, and isospin-breaking corrections with quantified uncertainties. In recent years, ab initio nuclear many-body methods--grounded in realistic nucleon-nucleon interactions and systematically improvable approximations--have advanced considerably in their ability to compute these higher-order corrections for various nuclei. This review provides a comprehensive overview of state-of-the-art ab initio calculations of beta-decay corrections, encompassing both radiative corrections and recoil-order terms, and examines their significance for precision tests of the Standard Model. We discuss the theoretical formalisms employed, including the integration of effective field theory frameworks with many-body approaches. Particular attention is given to recent results for superallowed Fermi decays (e.g., 10C -> 10B and 14O -> 14C) and allowed Gamow-Teller transitions (e.g., 6He -> 6Li, 8Li -> 8Be, 8B -> 8Be), where ab initio calculations have achieved unprecedented precision. We also highlight emerging calculations for unique forbidden decays, which offer complementary sensitivity to BSM physics. Finally, we outline future directions aimed at extending the reach of ab initio calculations to heavier nuclei and additional decay modes, thereby strengthening the synergy between theory and experiment in the ongoing search for new physics.

This paper will discuss the microphysical simulation of interactions in liquid xenon, the active detector medium in many leading rare-event searches for new physics, and describe experimental observables useful for understanding detector performance. The scintillation and ionization yield distributions for signal and background will be presented using the Noble Element Simulation Technique (NEST), which is a toolkit based on experimental data and simple, empirical formulae, which mimic previous microphysics modeling, but are guided by data. The NEST models for light and charge production as a function of the particle type, energy, and electric field will be reviewed, as well as models for energy resolution and final pulse areas. NEST will be compared to other models or sets of models, and vetted against real data, with several specific examples pulled from XENON, ZEPLIN, LUX, LZ, PandaX, and table-top experiments used for calibrations.

We increase the spectroscopic completeness of the 100 pc white dwarf sample in the SDSS footprint with 840 additional spectra. Our spectroscopy is 86% complete for white dwarfs hotter than T_{rm eff}= 5000 K, where Halpha remains visible and provides reliable constraints on the atmospheric composition. We identify 2108 DA white dwarfs with pure hydrogen atmospheres, and show that ultramassive DA white dwarfs with Mgeq1.1~M_{odot} are an order of magnitude less common below 10,000 K. This is consistent with a fraction of them getting stuck on the crystallization sequence due to ^{22}Ne distillation. In addition, there are no ultramassive DA white dwarfs with Mgeq1.1~M_{odot} and T_{rm eff}leq6000 K in our sample, likely because Debye cooling makes them rapidly fade away. We detect a significant trend in the fraction of He-atmosphere white dwarfs as a function of temperature; the fraction increases from 9% at 20,000 K to 32% at 6000 K. This provides direct evidence of convective mixing in cool DA white dwarfs. Finally, we detect a relatively tight sequence of low-mass DQ white dwarfs in color-magnitude diagrams for the first time. We discuss the implications of this tight DQ sequence, and conclude with a discussion of the future prospects from the upcoming ULTRASAT mission and the large-scale multi-fiber spectroscopic surveys.

HeH^+ was the first heteronuclear molecule to form in the metal-free Universe after the Big Bang. The molecule gained significant attention following its first circumstellar detection in the young and dense planetary nebula NGC 7027. We target some hydride ions associated with the noble gases (HeH^+, ArH^+, and NeH^+) to investigate their formation in harsh environments like the nova outburst region. We use a photoionization modeling (based on previously published best-fit physical parameters) of the moderately fast ONe type nova, QU Vulpeculae 1984, and the CO type novae, RS Ophiuchi and V1716 Scorpii. Our steady-state modeling reveals a convincing amount of HeH^+, especially in the dense clump of RS Ophiuchi and V1716 Scorpii. The calculated upper limit on the surface brightness of HeH^+ transitions suggests that the James Webb Space Telescope (JWST) could detect some of them, particularly in sources like RS Ophiuchi and V1716 Scorpii, which have similar physical and chemical conditions and evolution. It must be clearly noted that the sources studied are used as templates, and not as targets for observations. The detection of these lines could be useful for determining the physical conditions in similar types of systems and for validating our predictions based on new electron-impact ro-vibrational collisional data at temperatures of up to 20,000 K.

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high cost of experiments. For an accurate and efficient prediction of activity coefficients, machine learning approaches have been recently developed. However, current machine learning approaches still extrapolate poorly for activity coefficients of unknown molecules. In this work, we introduce the SMILES-to-Properties-Transformer (SPT), a natural language processing network to predict binary limiting activity coefficients from SMILES codes. To overcome the limitations of available experimental data, we initially train our network on a large dataset of synthetic data sampled from COSMO-RS (10 Million data points) and then fine-tune the model on experimental data (20 870 data points). This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches.

Remote individual animal identification is important for food safety, sport, and animal conservation. Numerous existing remote individual animal identification studies have focused on RGB images. In this paper, we tackle individual penguin identification using hyperspectral (HS) images. To the best of our knowledge, it is the first work to analyze spectral differences between penguin individuals using an HS camera. We have constructed a novel penguin HS image dataset, including 990 hyperspectral images of 27 penguins. We experimentally demonstrate that the spectral information of HS image pixels can be used for individual penguin identification. The experimental results show the effectiveness of using HS images for individual penguin identification. The dataset and source code are available here: https://033labcodes.github.io/igrass24_penguin/

This article presents a review about the main CERN n\_TOF contributions to the field of neutron-capture experiments of interest for s-process nucleosynthesis studies over the last 25 years, with special focus on the measurement of radioactive isotopes. A few recent capture experiments on stable isotopes of astrophysical interest are also discussed. Results on s-process branching nuclei are appropriate to illustrate how advances in detection systems and upgrades in the facility have enabled increasingly challenging experiments and, as a consequence, have led to a better understanding and modeling of the s-process mechanism of nucleosynthesis. New endeavors combining radioactive-ion beams from ISOLDE for the production of radioisotopically pure samples for activation experiments at the new NEAR facility at n\_TOF are briefly discussed. On the basis of these new exciting results, also current limitations of state-of-the-art TOF and activation techniques will be depicted, thereby showing the pressing need for further upgrades and enhancements on both facilities and detection systems. A brief account of the potential technique based on inverse kinematics for direct neutron-capture measurements is also presented.

Large-amplitude molecular motions which occur during isomerization can cause significant changes in electronic structure. These variations in electronic properties can be used to identify vibrationally-excited eigenstates which are localized along the potential energy surface. This work demonstrates that nuclear quadrupole hyperfine interactions can be used as a diagnostic marker of progress along the isomerization path in both the HC14N/H14NC and DC15N/D15NC chemical systems. Ab initio calculations at the CCSD(T)/cc-pCVQZ level indicate that the hyperfine interaction is extremely sensitive to the chemical bonding of the quadrupolar 14N nucleus and can therefore be used to determine in which potential well the vibrational wavefunction is localized. A natural bonding orbital analysis along the isomerization path further demonstrates that hyperfine interactions arise from the asphericity of the electron density at the quadrupolar nucleus. Using the CCSD(T) potential surface, the quadrupole coupling constants of highly-excited vibrational states are computed from a one-dimensional internal coordinate path Hamiltonian. The excellent agreement between ab initio calculations and recent measurements demonstrates that nuclear quadrupole hyperfine structure can be used as a diagnostic tool for characterizing localized HCN and HNC vibrational states.

Atmospheric retrieval determines the properties of an atmosphere based on its measured spectrum. The low signal-to-noise ratio of exoplanet observations require a Bayesian approach to determine posterior probability distributions of each model parameter, given observed spectra. This inference is computationally expensive, as it requires many executions of a costly radiative transfer (RT) simulation for each set of sampled model parameters. Machine learning (ML) has recently been shown to provide a significant reduction in runtime for retrievals, mainly by training inverse ML models that predict parameter distributions, given observed spectra, albeit with reduced posterior accuracy. Here we present a novel approach to retrieval by training a forward ML surrogate model that predicts spectra given model parameters, providing a fast approximate RT simulation that can be used in a conventional Bayesian retrieval framework without significant loss of accuracy. We demonstrate our method on the emission spectrum of HD 189733 b and find good agreement with a traditional retrieval from the Bayesian Atmospheric Radiative Transfer (BART) code (Bhattacharyya coefficients of 0.9843--0.9972, with a mean of 0.9925, between 1D marginalized posteriors). This accuracy comes while still offering significant speed enhancements over traditional RT, albeit not as much as ML methods with lower posterior accuracy. Our method is ~9x faster per parallel chain than BART when run on an AMD EPYC 7402P central processing unit (CPU). Neural-network computation using an NVIDIA Titan Xp graphics processing unit is 90--180x faster per chain than BART on that CPU.

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning (ML) model, trained on a data base of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity, and excitation energies. The ML model is based on a deep multi-task artificial neural network, exploiting underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules the accuracy of such a "Quantum Machine" is similar, and sometimes superior, to modern quantum-chemical methods---at negligible computational cost.

We present photometric properties and distance measurements of 252 high redshift Type Ia supernovae (0.15 < z < 1.1) discovered during the first three years of the Supernova Legacy Survey (SNLS). These events were detected and their multi-colour light curves measured using the MegaPrime/MegaCam instrument at the Canada-France-Hawaii Telescope (CFHT), by repeatedly imaging four one-square degree fields in four bands. Follow-up spectroscopy was performed at the VLT, Gemini and Keck telescopes to confirm the nature of the supernovae and to measure their redshifts. Systematic uncertainties arising from light curve modeling are studied, making use of two techniques to derive the peak magnitude, shape and colour of the supernovae, and taking advantage of a precise calibration of the SNLS fields. A flat LambdaCDM cosmological fit to 231 SNLS high redshift Type Ia supernovae alone gives Omega_M = 0.211 +/- 0.034(stat) +/- 0.069(sys). The dominant systematic uncertainty comes from uncertainties in the photometric calibration. Systematic uncertainties from light curve fitters come next with a total contribution of +/- 0.026 on Omega_M. No clear evidence is found for a possible evolution of the slope (beta) of the colour-luminosity relation with redshift.

The history of science is punctuated by serendipitous discoveries, where unexpected observations, rather than targeted hypotheses, opened new fields of inquiry. While modern autonomous laboratories excel at accelerating hypothesis testing, their optimization for efficiency risks overlooking these crucial, unplanned findings. To address this gap, we introduce SciLink, an open-source, multi-agent artificial intelligence framework designed to operationalize serendipity in materials research by creating a direct, automated link between experimental observation, novelty assessment, and theoretical simulations. The framework employs a hybrid AI strategy where specialized machine learning models perform quantitative analysis of experimental data, while large language models handle higher-level reasoning. These agents autonomously convert raw data from materials characterization techniques into falsifiable scientific claims, which are then quantitatively scored for novelty against the published literature. We demonstrate the framework's versatility across diverse research scenarios, showcasing its application to atomic-resolution and hyperspectral data, its capacity to integrate real-time human expert guidance, and its ability to close the research loop by proposing targeted follow-up experiments. By systematically analyzing all observations and contextualizing them, SciLink provides a practical framework for AI-driven materials research that not only enhances efficiency but also actively cultivates an environment ripe for serendipitous discoveries, thereby bridging the gap between automated experimentation and open-ended scientific exploration.

Astrochemical models of interstellar clouds, the sites of stars, and planet formation require information about spin-state chemistry to allow quantitative comparison with spectroscopic observations. In particular, it is important to know if full scrambling or H abstraction (also known as proton hopping) takes place in ion-neutral reactions. The reaction of Cl+ and HCl+ with H2 and isotopologues has been studied at cryogenic temperatures between 20 and 180 K using a 22 pole radio frequency ion trap. Isotopic exchange processes are used to probe the reaction mechanism of the HCl+ + H2 reaction. The results are compared with previous measurements and theoretical predictions. The rate coefficients for the Cl+ + H2 and HCl+ + H2 reactions are found to be constant in the range of temperatures studied, except for the DCl+ + D2 reaction, where a weak negative temperature dependence is observed, and reactions with D2 are found to be significantly slower than the Langevin rate. No isotopic exchange reactions are observed to occur for the H2Cl+ ion. The analysis of the products of the HCl+ + H2 isotopic system clearly indicates that the reaction proceeds via simple hydrogen atom abstraction.

We present a scheme to obtain an inexpensive and reliable estimate of the uncertainty associated with the predictions of a machine-learning model of atomic and molecular properties. The scheme is based on resampling, with multiple models being generated based on sub-sampling of the same training data. The accuracy of the uncertainty prediction can be benchmarked by maximum likelihood estimation, which can also be used to correct for correlations between resampled models, and to improve the performance of the uncertainty estimation by a cross-validation procedure. In the case of sparse Gaussian Process Regression models, this resampled estimator can be evaluated at negligible cost. We demonstrate the reliability of these estimates for the prediction of molecular energetics, and for the estimation of nuclear chemical shieldings in molecular crystals. Extension to estimate the uncertainty in energy differences, forces, or other correlated predictions is straightforward. This method can be easily applied to other machine learning schemes, and will be beneficial to make data-driven predictions more reliable, and to facilitate training-set optimization and active-learning strategies.

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

We present Monte Carlo (MC) simulation results from a study of a compact plastic-scintillator detector suitable for imaging fast neutrons in the 1 -- 10 MeV energy range: the miniTimeCube (mTC). Originally designed for antineutrino detection, the mTC consists of 24 MultiChannel Plate (MCP) photodetectors surrounding a 13 cm cube of boron-doped plastic scintillator. Our simulation results show that waveform digitization of 1536 optically sensitive channels surrounding the scintillator should allow for spatiotemporal determination of individual neutron-proton scatters in the detector volume to thicksim100 picoseconds and thicksim5 mm. A Bayesian estimation framework is presented for multiple-scatter reconstruction, and is used to estimate the incoming direction and energy of simulated individual neutrons. Finally, we show how populations of reconstructed neutrons can be used to estimate the direction and energy spectrum of nearby simulated neutron sources.

Detecting the tiny Doppler shifts induced by Earth-mass planets in stellar radial-velocity measurements remains extremely challenging due to stellar activity. Many deep-learning methods performing well on simulated data remain difficult to apply reliably on real stellar spectra. The aim of this work is to develop a deep-learning framework that generalizes to real, unseen spectra and improves the detectability of Earth-mass planets in radial-velocity data. We train artificial neural networks on HARPS-N solar spectra with injected planetary signals, using physics-motivated spectral representations based on flux and line-formation temperature, together with their velocity gradients. Two training strategies are explored: hold-out testing and cross-validation. Model robustness is enhanced through genetic-algorithm-based hyperparameter optimization, and predictive uncertainty is quantified using Monte Carlo dropout. Our most precise neural network model reliably retrieves, under the cross-validation strategy, the amplitudes, phases, and orbital periods of planetary signals with amplitudes greater than or equal to 25 cm/s and periods between 10 and 550 days. In addition, in all cases tested here, the successfully recovered signals correspond to the most significant peaks in the periodograms of the Doppler-shift predictions. Temperature-based spectral-shell representations consistently outperform flux-based shells. We also release doppleriann, a Python package implementing the proposed framework. Our results demonstrate that combining physically motivated spectral representations with deep learning provides a promising pathway toward the detection of Earth-mass planets in radial-velocity data from real observations, supported by a modeling framework that is both physically grounded and statistically rigorous, incorporating uncertainty quantification and optimized training strategies.

Simulations are the best approximation to experimental laboratories in astrophysics and cosmology. However, the complexity, richness, and large size of their outputs severely limit the interpretability of their predictions. We describe a new, unbiased, and machine learning based approach to obtaining useful scientific insights from a broad range of simulations. The method can be used on today's largest simulations and will be essential to solve the extreme data exploration and analysis challenges posed by the Exascale era. Furthermore, this concept is so flexible, that it will also enable explorative access to observed data. Our concept is based on applying nonlinear dimensionality reduction to learn compact representations of the data in a low-dimensional space. The simulation data is projected onto this space for interactive inspection, visual interpretation, sample selection, and local analysis. We present a prototype using a rotational invariant hyperspherical variational convolutional autoencoder, utilizing a power distribution in the latent space, and trained on galaxies from IllustrisTNG simulation. Thereby, we obtain a natural Hubble tuning fork like similarity space that can be visualized interactively on the surface of a sphere by exploiting the power of HiPS tilings in Aladin Lite.

The interaction between Λ baryons and kaons/antikaons is a crucial ingredient for the strangeness S=0 and S=-2 sector of the meson-baryon interaction at low energies. In particular, the Λ{overline{K}} might help in understanding the origin of states such as the Ξ(1620), whose nature and properties are still under debate. Experimental data on Λ-{K} and Λ-{overline{K}} systems are scarce, leading to large uncertainties and tension between the available theoretical predictions constrained by such data. In this Letter we present the measurements of Λ-K^+oplus overlineΛ-K^- and Λ-K^-oplus overlineΛ-K^+ correlations obtained in the high-multiplicity triggered data sample in pp collisions at s=13 TeV recorded by ALICE at the LHC. The correlation function for both pairs is modeled using the Lednicky-Lyuboshits analytical formula and the corresponding scattering parameters are extracted. The Λ-K^-oplus overlineΛ-K^+ correlations show the presence of several structures at relative momenta k^* above 200 MeV/c, compatible with the Ω baryon, the Ξ(1690), and Ξ(1820) resonances decaying into Λ-K^- pairs. The low k^* region in the Λ-K^-oplus overlineΛ-K^+ also exhibits the presence of the Ξ(1620) state, expected to strongly couple to the measured pair. The presented data allow to access the ΛK^+ and ΛK^- strong interaction with an unprecedented precision and deliver the first experimental observation of the Ξ(1620) decaying into ΛK^-.

Rapid advancement of machine learning solutions has often coincided with the production of a test public data set. Such datasets reduce the largest barrier to entry for tackling a problem -- procuring data -- while also providing a benchmark to compare different solutions. Furthermore, large datasets have been used to train high-performing feature finders which are then used in new approaches to problems beyond that initially defined. In order to encourage the rapid development in the analysis of data collected using liquid argon time projection chambers, a class of particle detectors used in high energy physics experiments, we have produced the PILArNet, first 2D and 3D open dataset to be used for a couple of key analysis tasks. The initial dataset presented in this paper contains 300,000 samples simulated and recorded in three different volume sizes. The dataset is stored efficiently in sparse 2D and 3D matrix format with auxiliary information about simulated particles in the volume, and is made available for public research use. In this paper we describe the dataset, tasks, and the method used to procure the sample.

Advanced observational facilities allow to trace back the chemical evolution of the Universe, on the one hand, from local objects of different ages and, secondly, by direct observations of redshifted objects. The chemical enrichment serves as one of the cornerstones of cosmological evolution. In order to understand this chemical evolution in morphologically different astrophysical objects models are constructed based on analytical descriptions or numerical methods. For the comparison of their chemical issues, as there are element abundances, gradients, and ratios, with observations not only the present-day values are used but also their temporal evolution from the first era of metal enrichment. Here we will provide some insight into basics of chemical evolution models, highlight advancements, and discuss a few applications.

The measured neutron flux from the Moons south polar region shows evidence of locally enhanced hydrogen concentrations, likely in the form of water ice, within most permanently shadowed regions (PSR), poleward of 77 deg S latitude. Results are consistent with the original findings of Watson et al, 1961, which found that the PSRs cryogenic surfaces create exclusive conditions for the sequestration of water ice, due to their extremely low sublimation rates. Widespread PSR hydrogenation is demonstrated in several studies by showing that the contrasting PSR area distribution is being instrumentally blurred. The PSRs expected hydrogen observations are correlated by their area fraction of the fixed 30 km diameter footprint area of the Collimated Sensor for Epithermal Neutrons (CSETN), which is part of the Lunar Exploration Neutron Detector (LEND) onboard the Lunar Reconnaissance Orbiter (LRO). The correlation indicates that the PSRs are similarly hydrogenated, with an expected concentration = 0.27 wt%, relative to that of the anhydrous reference terrain (lower bounds). Hydrogen concentrations are demonstrated to be correlated to maximum temperature distributions within the basins of Haworth, Shoemaker and Faustini PSRs. Cabeus-1 PSR shows an anomalously enhanced hydrogen concentration indicating a second process contributes to its hydrogen budget. Results are consistent with ongoing processes that introduce volatiles to the surface including outgassing, solar wind production with regolith silicates, and mixing from small scale meteor impacts and diurnal temperature variation. We validate the bandpass filter used to subtract CSETNs detection of uncollimated neutrons with profiles of several PSRs neutron suppression before and after processing. Keywords: Moon, Epithermal Neutron, Hydrogen, Water, Ice, Volatiles, LRO, LEND, Diviner, LOLA

In recent years, the demand for hyperspectral imaging devices has grown significantly, driven by their ability of capturing high-resolution spectral information. Among the several possible optical designs for acquiring hyperspectral images, there is a growing interest in interferometric spectral imaging systems based on division of aperture. These systems have the advantage of capturing snapshot acquisitions while maintaining a compact design. However, they require a careful calibration to operate properly. In this work, we present the interferometer response characterization algorithm (IRCA), a robust three-step procedure designed to characterize the transmittance response of multi-aperture imaging spectrometers based on the interferometry of Fabry-Perot. Additionally, we propose a formulation of the image formation model for such devices suitable to estimate the parameters of interest by considering the model under various regimes of finesse. The proposed algorithm processes the image output obtained from a set of monochromatic light sources and refines the results using nonlinear regression after an ad-hoc initialization. Through experimental analysis conducted on four different prototypes from the Image SPectrometer On Chip (ImSPOC) family, we validate the performance of our approach for characterization. The associated source code for this paper is available at https://github.com/danaroth83/irca.