相关论文: Explainability Techniques for Chemical Language Mo…

Explainability is a longstanding challenge in deep learning, especially in high-stakes domains like healthcare. Common explainability methods highlight image regions that drive an AI model's decision. Humans, however, heavily rely on…

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability.…

In recent years, machine learning (ML) has become a key enabling technology for the sciences and industry. Especially through improvements in methodology, the availability of large databases and increased computational power, today's ML…

Artificial Intelligence/Machine Learning techniques have been widely used in software engineering to improve developer productivity, the quality of software systems, and decision-making. However, such AI/ML models for software engineering…

Machine learning models that predict the feasibility of chemical reactions have become central to automated synthesis planning. Despite their predictive success, these models often lack transparency and interpretability. We introduce a…

Explainability is one of the key ethical concepts in the design of AI systems. However, attempts to operationalize this concept thus far have tended to focus on approaches such as new software for model interpretability or guidelines with…

The integration of artificial intelligence into business processes has significantly enhanced decision-making capabilities across various industries such as finance, healthcare, and retail. However, explaining the decisions made by these AI…

While the uptake of data-driven approaches for materials science and chemistry is at an exciting, early stage, to realise the true potential of machine learning models for successful scientific discovery, they must have qualities beyond…

The task here is to predict the toxicological activity of chemical compounds based on the Tox21 dataset, a benchmark in computational toxicology. After a domain-specific overview of chemical toxicity, we discuss current computational…

The recent enthusiasm for artificial intelligence (AI) is due principally to advances in deep learning. Deep learning methods are remarkably accurate, but also opaque, which limits their potential use in safety-critical applications. To…

Explainability has been a challenge in AI for as long as AI has existed. With the recently increased use of AI in society, it has become more important than ever that AI systems would be able to explain the reasoning behind their results…

Advancements in high-throughput technologies have led to a shift from traditional hypothesis-driven methodologies to data-driven approaches. Multi-omics refers to the integrative analysis of data derived from multiple 'omes', such as…

Explainable AI (XAI) refers to techniques that provide human-understandable insights into the workings of AI models. Recently, the focus of XAI is being extended toward explaining Large Language Models (LLMs). This extension calls for a…

As the manufacturing industry advances with sensor integration and automation, the opaque nature of deep learning models in machine learning poses a significant challenge for fault detection and diagnosis. And despite the related predictive…

Algorithmic approaches to interpreting machine learning models have proliferated in recent years. We carry out human subject tests that are the first of their kind to isolate the effect of algorithmic explanations on a key aspect of model…

With the broader and highly successful usage of machine learning in industry and the sciences, there has been a growing demand for Explainable AI. Interpretability and explanation methods for gaining a better understanding about the problem…

Deep learning-based AI models have been extensively applied in genomics, achieving remarkable success across diverse applications. As these models gain prominence, there exists an urgent need for interpretability methods to establish…

Providing explainable molecular property predictions is critical for many scientific domains, such as drug discovery and material science. Though transformer-based language models have shown great potential in accurate molecular property…

In modern business processes, the amount of data collected has increased substantially in recent years. Because this data can potentially yield valuable insights, automated knowledge extraction based on process mining has been proposed,…

Artificial intelligence (AI) has huge potential to improve the health and well-being of people, but adoption in clinical practice is still limited. Lack of transparency is identified as one of the main barriers to implementation, as…