Related papers: Efficient Construction Method for Phase Diagrams U…

As machine learning becomes increasingly prevalent in critical fields such as healthcare, ensuring the safety and reliability of machine learning systems becomes paramount. A key component of reliability is the ability to estimate…

The accurate prediction of phase diagrams is of central importance for both the fundamental understanding of materials as well as for technological applications in material sciences. However, the computational prediction of the relative…

The discipline of process mining deals with analyzing execution data of operational processes, extracting models from event data, checking the conformance between event data and normative models, and enhancing all aspects of processes.…

Data sampling acts as a pivotal role in training deep learning models. However, an effective sampling schedule is difficult to learn due to the inherently high dimension of parameters in learning the sampling schedule. In this paper, we…

In this paper, we propose a novel sequential data-driven method for dealing with equilibrium based chemical simulations, which can be seen as a specific machine learning approach called active learning. The underlying idea of our approach…

Most machine learning techniques are based upon statistical learning theory, often simplified for the sake of computing speed. This paper is focused on the uncertainty aspect of mathematical modeling in machine learning. Regression analysis…

Unsupervised learning is a discipline of machine learning which aims at discovering patterns in big data sets or classifying the data into several categories without being trained explicitly. We show that unsupervised learning techniques…

We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…

Deep neural networks (DNNs) have made a revolution in numerous fields during the last decade. However, in tasks with high safety requirements, such as medical or autonomous driving applications, providing an assessment of the models…

As a powerful way of realizing semi-supervised segmentation, the cross supervision method learns cross consistency based on independent ensemble models using abundant unlabeled images. However, the wrong pseudo labeling information…

Phase segregation, the process by which the components of a binary mixture spontaneously separate, is a key process in the evolution and design of many chemical, mechanical, and biological systems. In this work, we present a data-driven…

For many tasks of data analysis, we may only have the information of the explanatory variable and the evaluation of the response values are quite expensive. While it is impractical or too costly to obtain the responses of all units, a…

We present a simple and robust strategy for the selection of sampling points in Uncertainty Quantification. The goal is to achieve the fastest possible convergence in the cumulative distribution function of a stochastic output of interest.…

In this study, we explore in depth a few under-studied topics at the intersection of uncertainty estimation and segmentation. Prior work has shown that the quality of uncertainty estimates can be very sensitive to a range of variables. As…

We consider the problem of propagating the uncertainty from a possibly large number of random inputs through a computationally expensive model. Stratified sampling is a well-known variance reduction strategy, but its application, thus far,…

Pourbaix diagrams have long been an essential tool for determining the phase stability of solids and their associated ionic species under electrochemical conditions. In recent years, Pourbaix diagrams have been used for applications ranging…

Supervised machine learning relies on the availability of good labelled data for model training. Labelled data is acquired by human annotation, which is a cumbersome and costly process, often requiring subject matter experts. Active…

In machine learning, accurately predicting the probability that a specific input is correct is crucial for risk management. This process, known as uncertainty (or confidence) estimation, is particularly important in mission-critical…

This work develops formal statistical inference procedures for machine learning ensemble methods. Ensemble methods based on bootstrapping, such as bagging and random forests, have improved the predictive accuracy of individual trees, but…

We propose a new sampling strategy, called smart active sapling, for quality inspections outside the production line. Based on the principles of active learning a machine learning model decides which samples are sent to quality inspection.…