Related papers: Learning to Discover Medicines
The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional drug development--especially for small molecule…
Recent advancements in Large Language Model (LLM) agents have demonstrated remarkable potential in automatic knowledge discovery. However, rigorously evaluating an AI's capacity for knowledge discovery remains a critical challenge. Existing…
Artificial intelligence (AI) models trained on published scientific findings have been used to invent valuable materials and targeted therapies, but they typically ignore the human scientists who continually alter the landscape of…
In the rapidly evolving field of artificial intelligence, the ability to harness and integrate knowledge across various domains stands as a paramount challenge and opportunity. This study introduces a novel approach to cross-domain…
Deep learning has achieved significant breakthroughs in medical imaging, but these advancements are often dependent on large, well-annotated datasets. However, obtaining such datasets poses a significant challenge, as it requires…
Recent years have seen the dramatic rise of the usage of AI algorithms in pure mathematics and fundamental sciences such as theoretical physics. This is perhaps counter-intuitive since mathematical sciences require the rigorous definitions,…
Computer-aided design of molecules has the potential to disrupt the field of drug and material discovery. Machine learning, and deep learning, in particular, have been topics where the field has been developing at a rapid pace.…
Deep learning (DL) along with never-ending advancements in computational processing and cloud technologies have bestowed us powerful analyzing tools and techniques in the past decade and enabled us to use and apply them in various fields of…
The success of language models, especially transformer-based architectures, has trickled into other domains giving rise to "scientific language models" that operate on small molecules, proteins or polymers. In chemistry, language models…
The increased capabilities of generative AI have dramatically expanded its possible use cases in medicine. We provide a comprehensive overview of generative AI use cases for clinicians, patients, clinical trial organizers, researchers, and…
The breakthrough in Deep Learning neural networks has transformed the use of AI and machine learning technologies for the analysis of very large experimental datasets. These datasets are typically generated by large-scale experimental…
Predicting whether a molecule can cross the blood-brain barrier (BBB) is a key step in early-stage neuro-pharmaceutical design, directly influencing the efficiency and success rate of drug development. Traditional methods based on…
Materials discovery is a cornerstone of modern technological advancement, yet it remains constrained by traditional trial-and-error paradigms and the inherent bias of human intuition. Artificial intelligence (AI) has emerged as a…
The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…
Advances in deep learning models have revolutionized the study of biomolecule systems and their mechanisms. Graph representation learning, in particular, is important for accurately capturing the geometric information of biomolecules at…
Neuroscience research is undergoing a minor revolution. Recent advances in machine learning and artificial intelligence (AI) research have opened up new ways of thinking about neural computation. Many researchers are excited by the…
Artificial Intelligence (AI) is a powerful new language of science as evidenced by recent Nobel Prizes in chemistry and physics that recognized contributions to AI applied to those areas. Yet, this new language lacks semantics, which makes…
Artificial Intelligence (AI) is poised to transform healthcare delivery through revolutionary advances in clinical decision support and diagnostic capabilities. While human expertise remains foundational to medical practice, AI-powered…
The emergence of advanced reasoning capabilities in Large Language Models (LLMs) marks a transformative development in healthcare applications. Beyond merely expanding functional capabilities, these reasoning mechanisms enhance decision…
Medicine and deep learning-based artificial intelligence (AI) engineering represent two distinct fields each with decades of published history. With such history comes a set of terminology that has a specific way in which it is applied.…