相关论文: Active Learning for Rapid Targeted Synthesis of Co…

The increased availability of computing time, in recent years, allows for systematic high-throughput studies of material classes with the purpose of both screening for materials with remarkable properties and understanding how structural…

Mastering the challenge of predicting properties of unknown materials with multiple principal elements (high entropy alloys/compositionally complex solid solutions) is crucial for the speedup in materials discovery. We show and discuss…

Active learning (AL) is a widely-used training strategy for maximizing predictive performance subject to a fixed annotation budget. In AL one iteratively selects training examples for annotation, often those for which the current model is…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

Safe active learning (AL) is a sequential scheme for learning unknown systems while respecting safety constraints during data acquisition. Existing methods often rely on Gaussian processes (GPs) to model the task and safety constraints,…

Spin coating polymer thin films to achieve specific mechanical properties is inherently a multi-objective optimization problem. We present a framework that integrates an active Pareto front learning algorithm (PyePAL) with visualization and…

The rapid growth of chemical literature has generated vast amounts of unstructured data, where reaction information is particularly valuable for applications such as reaction predictions and drug design. However, the prohibitive cost of…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

Bayesian Active Learning (BAL) is an efficient framework for learning the parameters of a model, in which input stimuli are selected to maximize the mutual information between the observations and the unknown parameters. However, the…

One of the biggest challenges that complicates applied supervised machine learning is the need for huge amounts of labeled data. Active Learning (AL) is a well-known standard method for efficiently obtaining labeled data by first labeling…

Computational screening in heterogeneous catalysis relies increasingly on machine learning models for predicting key input parameters due to the high cost of computing these directly using first-principles methods. This becomes especially…

Deep Neural Networks (DNNs) often rely on very large datasets for training. Given the large size of such datasets, it is conceivable that they contain certain samples that either do not contribute or negatively impact the DNN's…

ANN (Artificial Neural Networks) modeling methodology was adopted for predicting mechanical properties of aluminum cast composite materials. For this purpose aluminum alloy were developed using conventional foundry method. The composite…

Two-dimensional (2D) materials are promising candidates for next-generation spintronic devices due to their tunable properties and potential for efficient spin-charge interconversion. However, discovering materials with intrinsically high…

Annotating datasets for object detection is an expensive and time-consuming endeavor. To minimize this burden, active learning (AL) techniques are employed to select the most informative samples for annotation within a constrained…

Computational materials science increasingly benefits from data management, automation, and algorithm-based decision-making for the simulation of material properties and behavior. Experimental materials science also changes rapidly by…

In this paper, a new reinforcement learning approach is proposed which is based on a powerful concept named Active Learning Method (ALM) in modeling. ALM expresses any multi-input-single-output system as a fuzzy combination of some…

In this paper, a synergistic computational/experimental approach is presented for the rapid discovery and characterization of novel alloys within the compositionally complex (i.e., "medium/high entropy") refractory alloy space of…

Active learning aims to achieve greater accuracy with less training data by selecting the most useful data samples from which it learns. Single-criterion based methods (i.e., informativeness and representativeness based methods) are simple…

We propose a novel active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine…