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Accurate interpretation of pediatric dental clinical records and safe antibiotic prescribing remain persistent challenges in dental informatics. Traditional rule-based clinical decision support systems struggle with unstructured dental…

Computation and Language · Computer Science 2025-12-11 Zihan Han , Junyan Ge , Caifeng Li

Antibiotic resistance presents a growing global health crisis, demanding new therapeutic strategies that target novel bacterial mechanisms. Recent advances in protein structure prediction and machine learning-driven molecule generation…

Biomolecules · Quantitative Biology 2025-05-22 Maximilian G. Schuh , Joshua Hesse , Stephan A. Sieber

Traditional drug discovery is a long, expensive, and complex process. Advances in Artificial Intelligence (AI) and Machine Learning (ML) are beginning to change this narrative. Here, we provide a comprehensive overview of different AI and…

Artificial Intelligence · Computer Science 2024-11-12 Khartik Uppalapati , Eeshan Dandamudi , S. Nick Ice , Gaurav Chandra , Kirsten Bischof , Christian L. Lorson , Kamal Singh

In our study, we evaluated large language model (LLM) performance on pharmacy licensure-style question-answering tasks and developed an external knowledge integration method to improve accuracy. We benchmarked ten LLMs with varying…

Antimicrobial resistance (AMR) is projected to cause up to 10 million deaths annually by 2050, underscoring the urgent need for new antibiotics. Here we present ApexAmphion, a deep-learning framework for de novo design of antibiotics that…

As antibiotic-resistant bacterial strains are rapidly spreading worldwide, infections caused by these strains are emerging as a global crisis causing the death of millions of people every year. Antimicrobial Peptides (AMPs) are one of the…

Knowledge graphs and large language models (LLMs) are key tools for biomedical knowledge integration and reasoning, facilitating structured organization of scientific articles and discovery of complex semantic relationships. However,…

Computation and Language · Computer Science 2025-04-01 Yichun Feng , Jiawei Wang , Ruikun He , Lu Zhou , Yixue Li

The rapid expansion of publicly-available medical data presents a challenge for clinicians and researchers alike, increasing the gap between the volume of scientific literature and its applications. The steady growth of studies and findings…

Artificial Intelligence · Computer Science 2025-08-06 Taine J. Elliott , Stephen P. Levitt , Ken Nixon , Martin Bekker

Recently, Antimicrobial peptides (AMPs) have been an area of interest in the researches, as the first line of defense against the bacteria. They are raising attention as an efficient way of fighting multidrug resistance. Discovering and…

Quantitative Methods · Quantitative Biology 2020-05-06 Neda Zarayeneh , Zahra Hanifeloo

Drug discovery and development is a complex and costly process. Machine learning approaches are being investigated to help improve the effectiveness and speed of multiple stages of the drug discovery pipeline. Of these, those that use…

Artificial Intelligence · Computer Science 2022-09-27 Stephen Bonner , Ian P Barrett , Cheng Ye , Rowan Swiers , Ola Engkvist , Andreas Bender , Charles Tapley Hoyt , William L Hamilton

The versatility of large language models (LLMs) has been explored across various sectors, but their application in healthcare poses challenges, particularly in the domain of pharmaceutical contraindications where accurate and reliable…

Artificial Intelligence · Computer Science 2025-08-11 Byeonghun Bang , Jongsuk Yoon , Dong-Jin Chang , Seho Park , Yong Oh Lee

Large language models (LLMs) offer new opportunities for constructing knowledge graphs (KGs) from unstructured clinical narratives. However, existing approaches often rely on structured inputs and lack robust validation of factual accuracy…

Artificial Intelligence · Computer Science 2026-01-06 Udiptaman Das , Krishnasai B. Atmakuri , Duy Ho , Chi Lee , Yugyung Lee

Electronic Health Records (EHRs) and routine documentation practices play a vital role in patients' daily care, providing a holistic record of health, diagnoses, and treatment. However, complex and verbose EHR narratives overload healthcare…

Computation and Language · Computer Science 2025-02-26 Yanjun Gao , Ruizhe Li , Emma Croxford , John Caskey , Brian W Patterson , Matthew Churpek , Timothy Miller , Dmitriy Dligach , Majid Afshar

Clinical diagnosis is time-consuming, requiring intensive interactions between patients and medical professionals. While large language models (LLMs) could ease the pre-diagnostic workload, their limited domain knowledge hinders effective…

Computation and Language · Computer Science 2026-03-03 Liwen Sun , Xiang Yu , Ming Tan , Zhuohao Chen , Anqi Cheng , Ashutosh Joshi , Chenyan Xiong

De novo therapeutic design is challenged by a vast chemical repertoire and multiple constraints, e.g., high broad-spectrum potency and low toxicity. We propose CLaSS (Controlled Latent attribute Space Sampling) - an efficient computational…

The automatic construction of knowledge graphs (KGs) is an important research area in medicine, with far-reaching applications spanning drug discovery and clinical trial design. These applications hinge on the accurate identification of…

Computation and Language · Computer Science 2025-01-30 Vahan Arsenyan , Spartak Bughdaryan , Fadi Shaya , Kent Small , Davit Shahnazaryan

Large Language Models (LLMs) often struggle with dynamically changing knowledge and handling unknown static information. Retrieval-Augmented Generation (RAG) is employed to tackle these challenges and has a significant impact on improving…

Computation and Language · Computer Science 2025-09-18 Zhen Zhang , Xinyu Wang , Yong Jiang , Zile Qiao , Zhuo Chen , Guangyu Li , Feiteng Mu , Mengting Hu , Pengjun Xie , Fei Huang

Large Language Models (LLMs) are being adopted at an unprecedented rate, yet still face challenges in knowledge-intensive domains like biomedicine. Solutions such as pre-training and domain-specific fine-tuning add substantial computational…

Ensuring factual accuracy while maintaining the creative capabilities of Large Language Model Agents (LMAs) poses significant challenges in the development of intelligent agent systems. LMAs face prevalent issues such as information…

Artificial Intelligence · Computer Science 2024-05-21 Diego Sanmartin

Large language models (LLMs) have shown remarkable advancements in chemistry and biomedical research, acting as versatile foundation models for various tasks. We introduce AMP-Designer, an LLM-based approach for swiftly designing novel…

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