相关论文: ExplainableFold: Understanding AlphaFold Predictio…

Modern data analytics underpinned by machine learning techniques has become a key enabler to the automation of data-led decision making. As an important branch of state-of-the-art data analytics, business process predictions are also faced…

AlphaFold is a neural-network-based tool for the prediction of 3D structures of protein. In CASP14, a blind structure prediction challenge, it performed significantly better than other competitors, which makes it the best available…

This paper investigates the application of the transformer architecture in protein folding, as exemplified by DeepMind's AlphaFold project, and its implications for the understanding of so-called large language models. The prevailing…

The overarching goal of Explainable AI is to develop systems that not only exhibit intelligent behaviours, but also are able to explain their rationale and reveal insights. In explainable machine learning, methods that produce a high level…

Advances in deep learning have opened an era of abundant and accurate predicted protein structures; however, similar progress in protein ensembles has remained elusive. This review highlights several recent research directions towards…

Molecular property prediction is a crucial task that guides the design of new compounds, including drugs and materials. While explainable artificial intelligence methods aim to scrutinize model predictions by identifying influential…

Interpretable machine learning seeks to understand the reasoning process of complex black-box systems that are long notorious for lack of explainability. One flourishing approach is through counterfactual explanations, which provide…

Proteins are sequences of amino acids that serve as the basic building blocks of living organisms. Despite rapidly growing databases documenting structural and functional information for various protein sequences, our understanding of…

AlphaFold2 (AF2) has emerged in recent years as a groundbreaking innovation that has revolutionized several scientific fields, in particular structural biology, drug design and the elucidation of disease mechanisms. Many scientists now use…

Artificial intelligence, particularly through recent advancements in deep learning, has achieved exceptional performances in many tasks in fields such as natural language processing and computer vision. In addition to desirable evaluation…

Recent advancements in machine learning have emphasized the need for transparency in model predictions, particularly as interpretability diminishes when using increasingly complex architectures. In this paper, we propose leveraging…

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…

EXplainable AI has received significant attention in recent years. Machine learning models often operate as black boxes, lacking explainability and transparency while supporting decision-making processes. Local post-hoc explainability…

Recently, artificial intelligence and machine learning in general have demonstrated remarkable performances in many tasks, from image processing to natural language processing, especially with the advent of deep learning. Along with…

Deep learning models for learning analytics have become increasingly popular over the last few years; however, these approaches are still not widely adopted in real-world settings, likely due to a lack of trust and transparency. In this…

The remarkable success of AlphaFold2 in providing accurate atomic-level prediction of protein structures from their amino acid sequence has transformed approaches to the protein folding problem. However, its core paradigm of mapping one…

Motivation: We explored how explainable artificial intelligence (XAI) can help to shed light into the inner workings of neural networks for protein function prediction, by extending the widely used XAI method of integrated gradients such…

(Artificial) neural networks have become increasingly popular in mechanics to accelerate computations with model order reduction techniques and as universal models for a wide variety of materials. However, the major disadvantage of neural…

Machines are being increasingly used in decision-making processes, resulting in the realization that decisions need explanations. Unfortunately, an increasing number of these deployed models are of a 'black-box' nature where the reasoning…

Explainability in AI is gaining attention in the computer science community in response to the increasing success of deep learning and the important need of justifying how such systems make predictions in life-critical applications. The…