相关论文: Drug discovery with explainable artificial intelli…

Drug discovery projects entail cycles of design, synthesis, and testing that yield a series of chemically related small molecules whose properties, such as binding affinity to a given target protein, are progressively tailored to a…

Deep learning is a topic of considerable current interest. The availability of massive data collections and powerful software resources has led to an impressive amount of results in many application areas that reveal essential but hidden…

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a…

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…

Recent times are witnessing rapid development in machine learning algorithm systems, especially in reinforcement learning, natural language processing, computer and robot vision, image processing, speech, and emotional processing and…

The adoption of machine learning in high-stakes applications such as healthcare and law has lagged in part because predictions are not accompanied by explanations comprehensible to the domain user, who often holds the ultimate…

We discuss our insights into interpretable artificial-intelligence (AI) models, and how they are essential in the context of developing ethical AI systems, as well as data-driven solutions compliant with the Sustainable Development Goals…

The last decade of machine learning has seen drastic increases in scale and capabilities. Deep neural networks (DNNs) are increasingly being deployed in the real world. However, they are difficult to analyze, raising concerns about using…

Deep learning has become the dominant approach for creating high capacity, scalable models across diverse data modalities. However, because these models rely on a large number of learned parameters, tightly couple feature extraction with…

A suite of impressive scientific discoveries have been driven by recent advances in artificial intelligence. These almost all result from training flexible algorithms to solve difficult optimization problems specified in advance by teams of…

Artificial intelligence (AI), particularly machine learning and deep learning models, has significantly impacted bioinformatics research by offering powerful tools for analyzing complex biological data. However, the lack of interpretability…

Recent years have seen important advances in the quality of state-of-the-art models, but this has come at the expense of models becoming less interpretable. This survey presents an overview of the current state of Explainable AI (XAI),…

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…

In the past years, deep learning models have been successfully applied in several cognitive tasks. Originally inspired by neuroscience, these models are specific examples of differentiable programs. In this paper we define and motivate…

Self-driving labs are transforming drug discovery by enabling automated, AI-guided experimentation, but they face challenges in orchestrating complex workflows, integrating diverse instruments and AI models, and managing data efficiently.…

Interpretable machine learning has exploded as an area of interest over the last decade, sparked by the rise of increasingly large datasets and deep neural networks. Simultaneously, large language models (LLMs) have demonstrated remarkable…

Deriving governing equations from empirical observations is a longstanding challenge in science. Although artificial intelligence (AI) has demonstrated substantial capabilities in function approximation, the discovery of explainable and…

Learning deep representations to solve complex machine learning tasks has become the prominent trend in the past few years. Indeed, Deep Neural Networks are now the golden standard in domains as various as computer vision, natural language…

The remarkable advancements in Deep Learning (DL) algorithms have fueled enthusiasm for using Artificial Intelligence (AI) technologies in almost every domain; however, the opaqueness of these algorithms put a question mark on their…

Mathematical reasoning is a fundamental aspect of human intelligence and is applicable in various fields, including science, engineering, finance, and everyday life. The development of artificial intelligence (AI) systems capable of solving…