相关论文: Machine Learning-Based Prediction of Metal-Organic…

Towards a future where machine learning systems will integrate into every aspect of people's lives, researching methods to interpret such systems is necessary, instead of focusing exclusively on enhancing their performance. Enriching the…

Predicting the glass-forming ability (GFA) of chemical compositions remains a fundamental challenge in materials science, especially for oxide glasses with broad compositional diversity. Traditional empirical and thermodynamic approaches…

Fluctuations in the stock market rapidly shape the economic world and consumer markets, impacting millions of individuals. Hence, accurately forecasting it is essential for mitigating risks, including those associated with inactivity.…

Does a machine learning model actually gain an understanding of the material space? We answer this question in the affirmative on the example of the OptiMate model, a graph attention network trained to predict the optical properties of…

This paper presents an explainable machine learning (ML) approach for predicting surface roughness in milling. Utilizing a dataset from milling aluminum alloy 2017A, the study employs random forest regression models and feature importance…

This is a method report for the Kaggle data competition 'Predict future sales'. In this paper, we propose a rather simple approach to future sales predicting based on feature engineering, Random Forest Regressor and ensemble learning. Its…

Accurately predicting the physical and chemical properties of materials remains one of the most challenging tasks in material design, and one effective strategy is to construct a reliable data set and use it for training a machine learning…

Predicting the probability of non-performing loans for individuals has a vital and beneficial role for banks to decrease credit risk and make the right decisions before giving the loan. The trend to make these decisions are based on credit…

Random forests (RFs) are among the most popular supervised learning algorithms due to their nonlinear flexibility and ease-of-use. However, as black box models, they can only be interpreted via algorithmically-defined feature importance…

Materials data, especially those related to high-temperature properties, pose significant challenges for machine learning models due to extreme skewness, wide feature ranges, modality, and complex relationships. While traditional models…

We applied the decision trees (random forest) machine-learning technique for the large experimental materials dataset PAULING FILE, compiled from the world's peer-reviewed literature. The training and validation data were extracted from the…

Generative models and machine learning promise accelerated material discovery in MOFs for CO2 capture and water harvesting but face significant challenges navigating vast chemical spaces while ensuring synthetizability. Here, we present…

Random forests are widely used in regression. However, the decision trees used as base learners are poor approximators of linear relationships. To address this limitation we propose RaFFLE (Random Forest Featuring Linear Extensions), a…

We present a benchmark test suite and an automated machine learning procedure for evaluating supervised machine learning (ML) models for predicting properties of inorganic bulk materials. The test suite, Matbench, is a set of 13 ML tasks…

Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work,…

Based on structure prediction method, the machine learning method is used instead of the density function theory (DFT) method to predict the material properties, thereby accelerating the material search process. In this paper, we…

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…

The paper presents an innovative methodology for designing frequency selective surface (FSS) based radar absorbing materials using machine learning (ML) technique. In conventional electromagnetic design, unit cell dimensions of FSS are used…

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…

In this work, we introduce CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields), a universal, open-source benchmarking platform for machine learning force fields (MLFFs). This platform…