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Artificial intelligence (AI) provides many opportunities to improve private and public life. Discovering patterns and structures in large troves of data in an automated manner is a core component of data science, and currently drives…

The mechanical properties of a material are intimately related to its microstructure. This is particularly important for predicting mechanical behavior of polycrystalline metals, where microstructural variations dictate the expected…

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…

Spatial and temporal features are studied with respect to their predictive value for failure time prediction in subcritical failure with machine learning (ML). Data are generated from simulations of a novel, brittle random fuse model (RFM),…

Existing interpretation algorithms have found that, even deep models make the same and right predictions on the same image, they might rely on different sets of input features for classification. However, among these sets of features, some…

The interpretation of feature importance in machine learning models is challenging when features are dependent. Permutation feature importance (PFI) ignores such dependencies, which can cause misleading interpretations due to extrapolation.…

With machine learning models being increasingly used to aid decision making even in high-stakes domains, there has been a growing interest in developing interpretable models. Although many supposedly interpretable models have been proposed,…

Benchmarks for the evaluation of model performance play an important role in machine learning. However, there is no established way to describe and create new benchmarks. What is more, the most common benchmarks use performance measures…

Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle…

In high energy density physics (HEDP) and inertial confinement fusion (ICF), predictive modeling is complicated by uncertainty in parameters that characterize various aspects of the modeled system, such as those characterizing material…

Machine learning (ML) for transient stability assessment has gained traction due to the significant increase in computational requirements as renewables connect to power systems. To achieve a high degree of accuracy; black-box ML models are…

We present a scalable machine learning (ML) framework for predicting intensive properties and particularly classifying phases of many-body systems. Scalability and transferability are central to the unprecedented computational efficiency of…

As machine learning (ML) systems increasingly permeate high-stakes settings such as healthcare, transportation, military, and national security, concerns regarding their reliability have emerged. Despite notable progress, the performance of…

A common assumption in machine learning is that samples are independently and identically distributed (i.i.d). However, the contributions of different samples are not identical in training. Some samples are difficult to learn and some…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

Large vision transformers present impressive scalability, as their performance can be well improved with increased model capacity. Nevertheless, their cumbersome parameters results in exorbitant computational and memory demands. By…

Model-agnostic tools for interpreting machine-learning models struggle to summarize the joint effects of strongly dependent features in high-dimensional feature spaces, which play an important role in pattern recognition, for example in…

Machine learning (ML) has revolutionized the digital transformation of technology valuation by predicting the value of patents with high accuracy. However, the lack of validation regarding the reliability of these models hinders experts…

Model selection requires repeatedly evaluating models on a given dataset and measuring their relative performances. In modern applications of machine learning, the models being considered are increasingly more expensive to evaluate and the…

Feature attribution methods such as SHapley Additive exPlanations (SHAP) have become instrumental in understanding machine learning models, but their role in guiding model optimization remains underexplored. In this paper, we propose a…