Proceedings of the National Academy of Sciences of the United States of America
Dec 11, 2025
Large language models (LLMs) have shown remarkable capabilities in algorithm design, but their effectiveness in solving data science challenges in real-world settings remains poorly understood. We conducted a classroom experiment in which graduate st...
BACKGROUND: Machine learning (ML) models show promise in predicting post-traumatic stress disorder (PTSD) treatment outcomes, but it is unknown how their predictions compare to those of clinicians. This study directly compared the accuracy of clinici...
Liquid biopsies are transforming oncology, enabling earlier diagnosis, dynamic treatment guidance, and personalized precision medicine, yet current approaches focusing mainly on circulating host cell-free DNA (cfDNA) neglect crucial information withi...
The global consumption of Citri reticulatae pericarpium (Chenpi, CP) and Citrus reticulata 'chachi' (Guangchenpi, GCP) has been experiencing a steady increase, driven by its extensive applications in healthcare, flavoring, and therapeutic fields. Whi...
Chemical neuroscience wields tools to uncover the molecular mysteries of the brain. Sensors can be fabricated with properties tailored to the scales needed to decode neurochemical information. Current instrumentation is capable of measurement rates t...
Antimicrobial agents and chemotherapy
Dec 10, 2025
Dalbavancin is a long-acting lipoglycopeptide increasingly used off-label for complex Gram-positive infections requiring prolonged therapy. Its extended half-life enables simplified regimens, but interindividual pharmacokinetic variability and pathog...
Metabolite identification is a pivotal step in drug discovery and development, enabling the comprehensive analysis of drug-derived compounds within biological systems. However, the complexity of liquid chromatography-mass spectrometry data often resu...
Journal of chemical information and modeling
Dec 10, 2025
Promoter sequences across species exhibit both specificity and conservation. The specificity of promoter sequences typically leads to lower cross-species prediction performance compared to within-species prediction. However, conserved promoter motifs...
Journal of chemical information and modeling
Dec 10, 2025
We evaluate the feasibility of using co-folding models for synthetic data augmentation in training machine learning-based scoring functions (MLSFs) for binding affinity prediction. Our results show that performance gains depend critically on the stru...
Journal of chemical information and modeling
Dec 10, 2025
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and Middle East respiratory syndrome coronavirus (MERS-CoV) are two important targets in current drug discovery, mainly due to the COVID-19 pandemic and the MERS-CoV outbreaks in recent yea...
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