Artificial Intelligence Medical Compendium

Explore the latest research on artificial intelligence and machine learning in medicine.

Showing 31,171 to 31,180 of 220,293 articles

fix pimd/langevin: An efficient implementation of path integral molecular dynamics in LAMMPS.

The Journal of chemical physics Apr 14, 2026
Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical system using molecular dynamics, is widely used to capture nuclear quantu... read more 

Desorption dynamics of interstellar molecule on amorphous solid water investigated by machine learning potential-based PaCS-MD simulation.

The Journal of chemical physics Apr 14, 2026
Molecular adsorption, diffusion, reaction, and desorption on interstellar amorphous solid water (ASW) dominate the chemical processes in interstellar molecular clouds. Elucidating the chemical evolution in molecular clouds requires understanding the ... read more 

Physicians' attitudes toward artificial intelligence and ChatGPT: a cross-sectional study.

Journal of health organization and management Apr 14, 2026
PURPOSE: The increasing use of artificial intelligence (AI) and large language models such as ChatGPT in healthcare has highlighted the need to understand physicians' perceptions and readiness for clinical adoption. DESIGN/METHODOLOGY/APPROACH: This ... read more 

Nephrology: What You May Have Missed in 2025.

Annals of internal medicine Apr 14, 2026
This article highlights some important nephrology studies published in 2025 that are relevant for many nonnephrologist physicians. Two studies examined aspects of acute kidney injury (AKI), including the use of sodium bicarbonate infusion to treat se... read more 

Structure- and Ligand-Based Discovery of Novel 3-Chymotrypsin-Like Protease Nonpeptidomimetic Hits.

ChemMedChem Apr 14, 2026
The SARS-CoV-2 3-chymotrypsin-like (3CLpro) protease is a key target for the development of COVID-19 therapeutics. While ensitrelvir and nirmatrelvir are approved drugs for treatment, the continuous research and development for new antiviral drugs is... read more 

Isotope effects in 2D correlation infrared spectra of water: HEOM analysis of molecular dynamics-based machine learning models.

The Journal of chemical physics Apr 14, 2026
We model, simulate, and analyze the intramolecular modes of liquid H2O and D2O to elucidate how energy excitation, relaxation, and vibrational dephasing interplay through anharmonic mode-mode coupling. Our analysis employs two-dimensional (2D) correl... read more 

EquiHGNN: Scalable rotationally equivariant hypergraph neural networks.

The Journal of chemical physics Apr 14, 2026
Molecular interactions often involve higher-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making them well-... read more 

Node transfer for multi-fidelity and multimodal machine learning for predicting experimental bandgaps.

The Journal of chemical physics Apr 14, 2026
Bandgap is a key property of materials. In recent years, machine learning has become a powerful tool to predict the experimental bandgaps of compounds before synthesis, but there is still much room for improving the prediction accuracy. Here, we buil... read more 

Machine-learned many-body potentials for charged colloids reveal gas-liquid spinodal instabilities only in the strong-coupling regime of primitive models.

The Journal of chemical physics Apr 14, 2026
Past experimental observations of gas-liquid and gas-crystal coexistence in low-salinity suspensions of highly charged colloids have suggested the existence of like-charge attraction. Evidence for this phenomenon was also observed in primitive-model ... read more 

IAD-Unify: A Region-Grounded Unified Model for Industrial Anomaly Segmentation, Understanding, and Generation

arXiv Apr 14, 2026
Real-world industrial inspection requires not only localizing defects, but also explaining them in natural language and generating controlled defect edits. However, existing approaches fail to jointly support all three capabilities within a unified f... read more 
Computer Vision and Pattern Recognition cs.AI
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