Artificial Intelligence Medical Compendium

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

Showing 9,581 to 9,590 of 208,566 articles

Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces.

Physical chemistry chemical physics : PCCP May 27, 2026
Electric dipole and polarizability surfaces are developed for the methanol molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property surfaces are used to comp... read more 

AI and mechanistic modeling for characterizing biosynthetic pathways of natural products.

Natural product reports May 27, 2026
Covering: 2020 to 2025Natural products are a major source of bioactive compounds, yet elucidating their biosynthetic pathways remains a major challenge due to complex genotype-phenotype relationships. Recent advances in computational approaches, part... read more 

Deep learning-based decoding of axonal ultrastructure in gene-edited mice using electron microscopy imaging

bioRxiv May 27, 2026
Myelin forms an insulating sheath around axons enabling both rapid and energy-efficient conduction of action potentials and myelin abnormalities or loss can lead to severe motor, sensory, and cognitive impairment. While electron microscopy can resolv... read more 
neuroscience

Inhibition benefits neural system identification

bioRxiv May 27, 2026
Neural system identification approaches use empirical data to fit the stimulus-response functions of neurons. Augmented by deep neural networks, such models have achieved high predictive performance and allow to perform in silico experiments to test ... read more 
neuroscience

GraphTox: A Semi-Supervised Pre-Trained Framework for Peptide Toxicity Prediction using Geometric Graph Transformer and LORA-Based Finetuning

bioRxiv May 27, 2026
Peptides are widely used as potential therapeutic agents in drug discovery and biotechnology because they are specific, effective, and relatively inexpensive to produce. They are used in drug development, vaccines, and antimicrobial treatments. Howev... read more 
bioinformatics

Sequence-independent protein domain detection and classification with PRISM

bioRxiv May 27, 2026
The explosion of predicted protein structures has revealed countless novel domain families. However, gold-standard segmentation tools like Chainsaw and Merizo are trained on rapidly obsoleting CATH databases, lack automatic domain classification, and... read more 
bioinformatics

An AI-agent-orchestrated grey-box Transformer framework for sparse pharmacokinetic curve reconstruction and pharmacometric model initialization

bioRxiv May 27, 2026
Clinical pharmacokinetic (PK) modelling is constrained by sparse sampling, limited generalisability of single-drug models, and labour-intensive workflows, making it difficult to infer complete drug exposure from limited concentration observations. We... read more 
pharmacology and toxicology

Interconnecting ADC Structure with Tumor Cell Biology with Multimodal Learning

bioRxiv May 27, 2026
Antibody-drug conjugates (ADCs) represent a significant advancement in cancer therapy, yet their development remains constrained by high attrition rates driven by an incomplete understanding of how ADC chemical design interconnects with tumor biology... read more 
pharmacology and toxicology

Data-Constrained Recurrent Network Neural Model Uncovers the Circuit Mechanism of Olfactory OFF Responses

bioRxiv May 27, 2026
Sensory neural circuits must encode both the presence and termination of a stimulus. Following odor offset, projection neurons (PNs) in the insect antennal lobe (AL) exhibit transient increases in firing rate, termed OFF responses, yet the circuit me... read more 
neuroscience

An LSEC-focused computational drug repurposing platform for liver fibrosis: Identification of vorinostat and other LSEC-protective candidates

bioRxiv May 27, 2026
Liver sinusoidal endothelial cells (LSECs) are increasingly recognized as a critical yet underexplored cell type in anti-fibrotic drug development. This study presents a computational drug screening platform integrating LSEC-specific transcriptomic a... read more 
pharmacology and toxicology
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