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Predicting physical response of an artificially structured material is of particular interest for scientific and engineering applications. Here we use deep learning to predict optical response of artificially engineered nanophotonic…

This paper presents ExplainableFold, an explainable AI framework for protein structure prediction. Despite the success of AI-based methods such as AlphaFold in this field, the underlying reasons for their predictions remain unclear due to…

Explainable Artificial Intelligence (XAI) is an emerging research topic of machine learning aimed at unboxing how AI systems' black-box choices are made. This research field inspects the measures and models involved in decision-making and…

Nanoantennas for light enhance light-matter interaction at the nanoscale making them useful in optical communication, sensing, and spectroscopy. So far nanoantenna engineering has been largely based on rules derived from the radio frequency…

As powerful as machine learning (ML) techniques are in solving problems involving data with large dimensionality, explaining the results from the fitted parameters remains a challenging task of utmost importance, especially in physics…

Photonic brain-inspired platforms are emerging as novel analog computing devices, enabling fast and energy-efficient operations for machine learning. These artificial neural networks generally require tailored optical elements, such as…

We describe the development of artificial neural networks (ANN) for the prediction of the properties of ceramic materials. The ceramics studied here include polycrystalline, inorganic, non-metallic materials and are investigated on the…

To advance the transparency of learning machines such as Deep Neural Networks (DNNs), the field of Explainable AI (XAI) was established to provide interpretations of DNNs' predictions. While different explanation techniques exist, a popular…

Machine learning, particularly convolutional neural networks (CNNs), has shown promise in medical image analysis, especially for thoracic disease detection using chest X-ray images. In this study, we evaluate various CNN architectures,…

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Machine learning (ML) empowers biomedical systems with the capability to optimize their performance through modeling of the available data extremely well, without using strong assumptions about the modeled system. Especially in nano-scale…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

Deep Neural networks are efficient and flexible models that perform well for a variety of tasks such as image, speech recognition and natural language understanding. In particular, convolutional neural networks (CNN) generate a keen…

Explainable AI (XAI) is essential for understanding machine learning (ML) decision-making and ensuring model trustworthiness in scientific applications. Prototype-based XAI methods offer an intrinsically interpretable alternative to…

Proteins play a central role in biology from immune recognition to brain activity. While major advances in machine learning have improved our ability to predict protein structure from sequence, determining protein function from structure…

Additive manufacturing methods together with topology optimization have enabled the creation of multiscale structures with controlled spatially-varying material microstructure. However, topology optimization or inverse design of such…

Identifying reaction coordinates (RCs) is a key to understanding the mechanism of reactions in complex systems. Deep neural network (DNN) and machine learning approaches have become a powerful tool to find the RC. On the other hand, the…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

The last decades have seen a drastic improvement of Machine Learning (ML), mainly driven by Deep Learning (DL). However, despite the resounding successes of ML in many domains, the impossibility to provide guarantees of conformity and the…