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This paper provides empirical concerns about post-hoc explanations of black-box ML models, one of the major trends in AI explainability (XAI), by showing its lack of interpretability and societal consequences. Using a representative…

The uses of machine learning (ML) have snowballed in recent years. In many cases, ML models are highly complex, and their operation is beyond the understanding of human decision-makers. Nevertheless, some uses of ML models involve…

There have been several research works proposing new Explainable AI (XAI) methods designed to generate model explanations having specific properties, or desiderata, such as fidelity, robustness, or human-interpretability. However,…

The growing complexity of machine learning and deep learning models has led to an increased reliance on opaque "black box" systems, making it difficult to understand the rationale behind predictions. This lack of transparency is…

Explainable Artificial Intelligence (XAI) aims to provide insights into the decision-making process of AI models, allowing users to understand their results beyond their decisions. A significant goal of XAI is to improve the performance of…

It is critical that machine learning (ML) model predictions be trustworthy for high-throughput catalyst discovery approaches. Uncertainty quantification (UQ) methods allow estimation of the trustworthiness of an ML model, but these methods…

Machine learning (ML) is successful in achieving human-level artificial intelligence in various fields. However, it lacks the ability to explain an outcome due to its black-box nature. While recent efforts on explainable AI (XAI) has…

The field explainable artificial intelligence (XAI) has brought about an arsenal of methods to render Machine Learning (ML) predictions more interpretable. But how useful explanations provided by transparent ML methods are for humans…

Explainable AI (XAI) techniques are increasingly important for the validation and responsible use of modern deep learning models, but are difficult to evaluate due to the lack of good ground-truth to compare against. We propose a framework…

Explainable artificial intelligence (XAI) enhances AI system transparency by framing interpretability as an optimization problem. However, this approach often necessitates numerous iterations of computationally intensive operations,…

Missing data is a prevalent issue that can significantly impair model performance and explainability. This paper briefly summarizes the development of the field of missing data with respect to Explainable Artificial Intelligence and…

Recent advances in machine learning have led to growing interest in Explainable AI (xAI) to enable humans to gain insight into the decision-making of machine learning models. Despite this recent interest, the utility of xAI techniques has…

A method for obtaining appropriate reaction coordinates is required to identify transition states distinguishing product and reactant in complex molecular systems. Recently, abundant research has been devoted to obtaining reaction…

Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…

Predictive Process Monitoring (PPM) often uses deep learning models to predict the future behavior of ongoing processes, such as predicting process outcomes. While these models achieve high accuracy, their lack of interpretability…

For around a decade, non-symbolic methods have been the option of choice when explaining complex machine learning (ML) models. Unfortunately, such methods lack rigor and can mislead human decision-makers. In high-stakes uses of ML, the lack…

First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…

Computational screening is indispensable for the efficient design of high-entropy alloys (HEAs), which hold considerable potential for catalytic applications. However, the chemical space of HEAs is exponentially vast with respect to the…

In the domain of Mobility Data Science, the intricate task of interpreting models trained on trajectory data, and elucidating the spatio-temporal movement of entities, has persistently posed significant challenges. Conventional XAI…

Artificial Intelligence (AI) has continued to achieve tremendous success in recent times. However, the decision logic of these frameworks is often not transparent, making it difficult for stakeholders to understand, interpret or explain…