相关论文: Combining Deep Learning and Explainable AI for Tox…

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

Everyday we are exposed to various chemicals via food additives, cleaning and cosmetic products and medicines -- and some of them might be toxic. However testing the toxicity of all existing compounds by biological experiments is neither…

Toxicity prediction of chemical compounds is a grand challenge. Lately, it achieved significant progress in accuracy but using a huge set of features, implementing a complex blackbox technique such as a deep neural network, and exploiting…

Deep Learning (DL) holds enormous potential for improving medical imaging diagnostics, yet the lack of interpretability in most models hampers clinical trust and adoption. This paper presents an explainable deep learning framework for…

Early detection of lung cancer is critical to improving survival outcomes. We present a deep learning framework for automated lung cancer screening from chest computed tomography (CT) images with integrated explainability. Using the…

Chemical toxicity prediction using machine learning is important in drug development to reduce repeated animal and human testing, thus saving cost and time. It is highly recommended that the predictions of computational toxicology models…

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce.…

Deep learning's rise since the early 2010s has transformed fields like computer vision and natural language processing and strongly influenced biomedical research. For drug discovery specifically, a key inflection - akin to vision's…

Understanding the reasoning behind deep learning model predictions is crucial in cheminformatics and drug discovery, where molecular design determines their properties. However, current evaluation frameworks for Explainable AI (XAI) in this…

This research investigates the use of artificial intelligence and machine learning techniques to predict the toxicity of nanoparticles, a pressing concern due to their pervasive use in various industries and the inherent challenges in…

Explainability techniques are crucial in gaining insights into the reasons behind the predictions of deep learning models, which have not yet been applied to chemical language models. We propose an explainable AI technique that attributes…

High-throughput toxicity testing offers a fast and cost-effective way to test large amounts of compounds. A key component for such systems is the automated evaluation via machine learning models. In this paper, we address critical…

Objective. This paper presents an overview of generalizable and explainable artificial intelligence (XAI) in deep learning (DL) for medical imaging, aimed at addressing the urgent need for transparency and explainability in clinical…

Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have…

The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning,…

Recent advances and achievements of artificial intelligence (AI) as well as deep and graph learning models have established their usefulness in biomedical applications, especially in drug-drug interactions (DDIs). DDIs refer to a change in…

Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties. Despite the growing number…

Medical toxicology is the clinical specialty that treats the toxic effects of substances, be it an overdose, a medication error, or a scorpion sting. The volume of toxicological knowledge and research has, as with other medical specialties,…

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep…