Artificial Intelligence Medical Compendium

Aggregation of ion pairs formed during CO2 capture may govern absorption thermodynamics and kinetics, but it is often overestimated by fixed-charge classical force fields. Here, we demonstrate the promise of graph neural network interatomic potential... read more 

We study the structural, thermophysical, and dynamical properties of molten MgCl2 over a wide temperature range using Ab Initio Molecular Dynamics (AIMD) and molecular dynamics simulations based on machine-learning interaction potentials (MLIPs). MLI... read more 

Graph neural networks have become a central tool for polymer property prediction, but their fixed activation functions can impose a low-pass spectral bias that smooths over the sharp, multi-scale structure-property variations that distinguish chemica... read more 

Accurately predicting the energy and relevant properties of molecules and complex crystalline systems remains a cornerstone of computational materials science. While density functional theory (DFT) offers high accuracy, its computational cost scales ... read more 

We present several finite-temperature recursive Fermi-operator expansion schemes based on the second-order spectral projection (SP2) method. Our approach builds on a previous observation that the electronic structure problem, as formulated through a ... read more 

To conduct an AI-related clinical trial, researchers must first make sure that participants consent to and fully understand what they're agreeing to. But what if the researchers themselves don't fully understand? In this News and Perspectives article... read more 

G-quadruplexes (G4s) are four-stranded non-canonical nucleic acid secondary structures, formed by the stacking arrangement of guanine tetramers. They are involved in a wide range of biological processes because of their exceptionally unique and disti... read more 

BACKGROUND: The glycemia risk index (GRI) is a validated continuous glucose monitoring (CGM)-derived metric of overall glycemic risk. Hemoglobin A1c (HbA1c) has been the gold-standard metric of glycemic control since the Diabetes Control and Complica... read more 

Rapid growth in artificial intelligence has intensified the need for energy-efficient computing architectures beyond the conventional von Neumann paradigm. While memristive in-memory computing has attracted significant attention, its low cell resista... read more 

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