Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shiftsXu, Guo, Wang
et alNat Comput Sci (2025)
Abstract: The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships. Here we introduce NMRNet, a deep learning framework using the SE(3) Transformer for atomic environment modeling, following a pretraining and fine-tuning paradigm. To support the evaluation of nuclear magnetic resonance chemical shift prediction models, we have established a comprehensive benchmark based on previous research and databases, covering diverse chemical systems. Applying NMRNet to these benchmark datasets, we achieve competitive performance in both liquid-state and solid-state nuclear magnetic resonance datasets, demonstrating its robustness and practical utility in real-world scenarios. Our work helps to advance deep learning applications in analytical and structural chemistry.© 2025. The Author(s), under exclusive licence to Springer Nature America, Inc.
Prognostic implications of stress test-induced arrhythmias: a systematic review and meta-analysisLee, Bello, Patel
et alOpen Heart (2025) 12 (1)
Abstract: The significance of stress-test induced arrhythmias has been examined in prior studies, but there is no clear consensus regarding its significance.To determine the significance of stress test-induced arrhythmias.Relevant studies examining arrhythmia in both exercise and pharmacological stress testing were searched for in PubMed, Embase and Cochrane databases from inception to 14 June 2023. The primary outcomes of interest were mortality in ventricular and atrial arrhythmias, and later diagnosis of cardiac disease in atrial arrhythmias.The presence of any ventricular arrhythmia during stress testing was significantly associated with mortality at all time points: OR 2.11 (95% CI 1.75, 2.54), p<0.00001. This association was still seen in the subgroup of healthy, asymptomatic patients: OR 2.22 (95% CI 1.45, 3.41), p=0.0003. Frequent premature ventricular complexes (PVCs) were associated with higher mortality compared with infrequent PVCs: OR 1.85 (95% CI 1.27, 2.69), p=0.001. The presence of atrial fibrillation (AF) during stress testing was not associated with mortality at all time points: OR 1.53 (95% CI 0.05, 50.19), p=0.81. However, it was associated with later diagnosis of AF: OR 4.60 (95% CI 1.59, 13.26), p=0.005. The presence of atrial arrhythmias during stress testing at all time points was also associated with later diagnosis of coronary artery disease or myocardial infarction: OR 1.82 (95% CI 1.09, 3.03), p=0.02.Patients experiencing ventricular arrhythmia during stress testing face double the odds of mortality compared with those without such arrhythmias. Atrial arrhythmia during stress testing, on the other hand, shows no association with mortality. However, it is linked to subsequent diagnosis of AF, coronary artery disease and myocardial infarction.© Author(s) (or their employer(s)) 2025. Re-use permitted under CC BY-NC. No commercial re-use. See rights and permissions. Published by BMJ Group.
In situ heating cell for temperature dependent transmission x-ray absorption spectroscopy (XAS) measurement with a laboratory based spectrometerPraetz, Grötzsch, Schlesiger
et alRev Sci Instrum (2025) 96 (3)
Abstract: For the investigation of spin crossover (SCO) complexes by x-ray absorption spectroscopy (XAS) measurements in the tender to hard x-ray regime, a transmission heating cell has been developed. Some SCO complexes show a spin transition at certain temperatures above room temperature (RT). To measure a reliable hysteresis curve, high temperature stability (preferably <0.5 °C) as well as minimal overheating of the setpoint temperatures (<1 °C) has been achieved. The cell is designed for use in our von Hámos XAS laboratory spectrometer. The SCO complex [Fe(bzimpy)2](ClO4)2 · 0.25H2O was investigated as a first proof-of-principle experiment. In situ measurements up to 250 °C were carried out, showing the characteristic spin transition of the SCO complex during heating. Further XAS measurements were conducted at beamline BL10 of the DELTA storage ring, which demonstrated the feasibility of in situ measurements during a continuous temperature ramp with our heating cell. The current temperature limit of the cell is 500 °C when used in vacuum. Hence, the cell can also be used for other sample systems, such as thermoelectric materials, which are frequently investigated in this temperature regime.© 2025 Author(s). Published under an exclusive license by AIP Publishing.
Alcohol Exposure Among Patients With Dilated Cardiomyopathy and Their First-Degree Relatives: The DCM Precision Medicine StudyJimenez, Ni, Katz
et alCirc Genom Precis Med (2025)
Abstract: Whether prolonged and excessive alcohol consumption contributes to dilated cardiomyopathy (DCM) remains uncertain. This study aimed to describe the prevalence of alcohol use in patients with DCM and their first-degree relatives (FDRs) and determine if cumulative alcohol exposure associates with DCM/partial DCM or modifies the association of DCM with DCM-relevant rare variants.All probands had DCM; FDRs were classified as with or without DCM or partial DCM. Alcohol exposure was measured with the Alcohol Use Disorder Identification Test-Consumption questionnaire and years of drinking. Rare variants in 36 DCM genes were classified as pathogenic, likely pathogenic, or variants of uncertain significance (pathogenic, likely pathogenic, variant of uncertain significance). Generalized linear mixed models were used to assess the association of DCM/partial DCM with alcohol use among FDRs.DCM/partial DCM was found in 21.8% of 1373 FDRs of 1148 DCM probands. The prevalence of former or current alcohol use was 68% for probands and 70% for FDRs. About 30% of probands and 37% of FDRs had positive Alcohol Use Disorder Identification Test-Consumption scores, indicating moderate or heavy drinking. Among FDRs, DCM/partial DCM was associated with the presence of pathogenic/likely pathogenic variants in DCM genes (odds ratio, 3.51 [95% CI, 2.33-5.29]) but not with alcohol exposure. Cumulative alcohol exposure was not found to modify the association between DCM/partial DCM and these variants (P=0.55).Alcohol use was frequent among probands and FDRs. This study did not provide evidence supporting an association of cumulative alcohol exposure with DCM/partial DCM or a modifying effect of alcohol use on the association of DCM with DCM-relevant rare variants.URL: https://www.clinicaltrials.gov; Unique identifier: NCT03037632.
膜杰作
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