arXiv:2606. 14874v1 Announce Type: cross Abstract: High-purity germanium gamma spectra often require time-consuming analyses from subject matter experts.
arXiv:2604. 07520v2 Announce Type: replace-cross Abstract: These lecture notes provide a comprehensive framework for performing global statistical fits in high-energy physics using modern Machine Learning (ML) surrogates.
arXiv:2607. 19406v1 Announce Type: new Abstract: Structural elucidation from Nuclear Magnetic Resonance (NMR) data remains a fundamental bottleneck across chemistry, materials science, and biology.
arXiv:2608. 04027v1 Announce Type: new Abstract: This work investigates the feasibility of augmenting traditional R-Matrix codes with a robust machine learning framework for automatically detecting neutron resonances in transmission spectra.
arXiv:2603. 23101v3 Announce Type: replace Abstract: Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence.
arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.
arXiv:2607. 12726v1 Announce Type: cross Abstract: Global fits in high energy physics and cosmology often face the challenge of exploring high-dimensional parameter spaces with computationally expensive or topologically complex likelihood functions.
arXiv:2608. 13341v1 Announce Type: cross Abstract: Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging.
arXiv:2608. 00090v1 Announce Type: cross Abstract: The extraction of $\beta$-feeding distributions in Total Absorption $\gamma$-ray Spectroscopy constitutes a challenging inverse problem, particularly in nuclei with complex decay schemes involving a large number of excited states.
arXiv:2606. 19624v1 Announce Type: new Abstract: Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery.
Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise. While artificial intelligence has advanced this field, current methods face a critical trade-off: database retrieval cannot identify novel scaffolds, while de novo molecular structure elucidation models operate as black boxes, lacking the atom-level interpretability required for rigorous scientific validation.
Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-intensive, relies on prior knowledge and reference spectra, and is difficult to scale, whereas most machine-learning methods are tailored to individual tasks or datasets, require large labeled training sets, and transfer poorly across analytical objectives and experimental datasets.
arXiv:2606. 29776v1 Announce Type: cross Abstract: Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise.