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Diffusion Models at the Drug Discovery Frontier: A Review on Generating Small Molecules versus Therapeutic Peptides

arXiv:2511.00209v1 Announce Type: cross Abstract: Diffusion models have emerged as a leading framework in generative modeling, showing significant potential to accelerate and transform the traditionally slow and costly process of drug discovery. This review provides a systematic comparison of their application in designing two principal therapeutic modalities: small molecules and therapeutic peptides. We analyze how a unified framework of iterative denoising is adapted to the distinct molecular representations, chemical spaces, and design objectives of each modality. For small molecules, these models excel at structure-based design, generating novel, pocket-fitting ligands with desired physicochemical properties, yet face the critical hurdle of ensuring chemical synthesizability. Conversely, for therapeutic peptides, the focus shifts to generating functional sequences and designing de novo structures, where the primary challenges are achieving biological stability against proteolysis, ensuring proper folding, and minimizing immunogenicity. Despite these distinct challenges, both domains face shared hurdles: the need for more accurate scoring functions, the scarcity of high-quality experimental data, and the crucial requirement for experimental validation. We conclude that the full potential of diffusion models will be unlocked by bridging these modality-specific gaps and integrating them into automated, closed-loop Design-Build-Test-Learn (DBTL) platforms, thereby shifting the paradigm from chemical exploration to the targeted creation of novel therapeutics.
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A Survey on Cache Methods in Diffusion Models: Toward Efficient Multi-Modal Generation

arXiv:2510.19755v3 Announce Type: replace-cross Abstract: Diffusion Models have become a cornerstone of modern generative AI for their exceptional generation quality and controllability. However, their inherent \textit{multi-step iterations} and \textit{complex backbone networks} lead to prohibitive computational overhead and generation latency, forming a major bottleneck for real-time applications. Although existing acceleration techniques have made progress, they still face challenges such as limited applicability, high training costs, or quality degradation. Against this backdrop, \textbf{Diffusion Caching} offers a promising training-free, architecture-agnostic, and efficient inference paradigm. Its core mechanism identifies and reuses intrinsic computational redundancies in the diffusion process. By enabling feature-level cross-step reuse and inter-layer scheduling, it reduces computation without modifying model parameters. This paper systematically reviews the theoretical foundations and evolution of Diffusion Caching and proposes a unified framework for its classification and analysis. Through comparative analysis of representative methods, we show that Diffusion Caching evolves from \textit{static reuse} to \textit{dynamic prediction}. This trend enhances caching flexibility across diverse tasks and enables integration with other acceleration techniques such as sampling optimization and model distillation, paving the way for a unified, efficient inference framework for future multimodal and interactive applications. We argue that this paradigm will become a key enabler of real-time and efficient generative AI, injecting new vitality into both theory and practice of \textit{Efficient Generative Intelligence}.
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Generative Artificial Intelligence in Medical Education: Enhancing Critical Thinking or Undermining Cognitive Autonomy?

Generative artificial intelligence (GenAI) enables the production of coherent and contextually relevant text by processing large-scale linguistic datasets. Tools such as ChatGPT, Gemini, Claude, and LLaMA are increasingly integrated into medical education, assisting students with a range of tasks, including clinical reasoning, literature review, scientific writing, and formative assessment. Although these tools offer significant advantages in terms of productivity, personalization, and cognitive support, their impact on critical thinkingβ€”a cornerstone of medical educationβ€”remains uncertain. The aim of this viewpoint paper is to critically assess the influence of GenAI on critical thinking within medical training, examining both its potential to enhance cognitive skills and the risks it poses to cognitive autonomy. Users have reported increased efficiency and improved linguistic output; however, concerns have also been raised regarding the risk of cognitive overreliance. Current evidence presents a mixed picture, indicating both improvements in learner engagement and potential drawbacks such as passivity or susceptibility to misinformation. Without curricular integration that prioritizes ethical use, prompt engineering, and critical evaluation, GenAI may compromise the cognitive autonomy of medical students. Conversely, when thoughtfully embedded into pedagogical frameworks, these tools can act as cognitive enhancersβ€”supporting, rather than replacing, clinical reasoning. Medical education must adapt to ensure that future physicians engage with GenAI in a critical, ethical, and context-aware manner, especially in complex decision-making scenarios. This transformation demands not only technological fluency but also reflective practice and sustained oversight by faculty and academic institutions.
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Artificial intelligence in pancreatitis: A narrative review on advancing precision diagnosis, prognosis, and therapeutic strategies

World J Gastroenterol. 2025 Oct 21;31(39):110971. doi: 10.3748/wjg.v31.i39.110971.

ABSTRACT

Pancreatitis poses persistent diagnostic and therapeutic challenges due to its heterogeneous clinical presentation, variable disease course, and lack of targeted interventions. Conventional tools, such as serum enzymes, cross-sectional imaging and clinical scoring systems, often exhibit limited sensitivity and prognostic value, especially during early or atypical stages. Moreover, therapeutic development remains slow, with limited progress toward personalized or mechanism-based strategies. These limitations highlight a critical need for integrative data-driven approaches. Artificial intelligence (AI) has emerged as a promising tool to enhance clinical decision-making in pancreatitis. This narrative review synthesizes recent progress in AI applications across three domains. First, AI-enabled diagnostic platforms incorporating radiomics, deep learning-based imaging analysis, and biomarker optimization have improved early detection and differentiation of pancreatic diseases. Second, AI-driven prognostic models now allow real-time severity prediction, complication forecasting, and recurrence risk assessment, some of which have been deployed in hospital information systems for intensive care units and mortality risk triage. Third, AI-assisted drug discovery and network pharmacology, particularly in combination with traditional Chinese medicine, have revealed novel therapeutic opportunities. Despite encouraging developments, challenges remain in data standardization, model transparency and clinical validation. A multidisciplinary strategy integrating omics data, longitudinal monitoring and pharmacological modeling may help bridge current gaps and advance precision medicine in pancreatitis care.

PMID:41180795 | PMC:PMC12576603 | DOI:10.3748/wjg.v31.i39.110971

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