相关论文: Less is more: sampling chemical space with active …

Active Learning (AL) is increasingly important in a broad range of applications. Two main AL principles to obtain accurate classification with few labeled data are refinement of the current decision boundary and exploration of poorly…

Constructing datasets representative of the target domain is essential for training effective machine learning models. Active learning (AL) is a promising method that iteratively extends training data to enhance model performance while…

In many data mining applications collection of sufficiently large datasets is the most time consuming and expensive. On the other hand, industrial methods of data collection create huge databases, and make difficult direct applications of…

Active Learning (AL) is a family of machine learning (ML) algorithms that predates the current era of artificial intelligence. Unlike traditional approaches that require labeled samples for training, AL iteratively selects unlabeled samples…

Active learning (AL) techniques optimally utilize a labeling budget by iteratively selecting instances that are most valuable for learning. However, they lack ``prerequisite checks'', i.e., there are no prescribed criteria to pick an AL…

The meeting of artificial intelligence (AI) and quantum computing is already a reality; quantum machine learning (QML) promises the design of better regression models. In this work, we extend our previous studies of materials discovery…

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Machine-learned coarse-grained (CG) potentials are fast, but degrade over time when simulations reach under-sampled bio-molecular conformations, and generating widespread all-atom (AA) data to combat this is computationally infeasible. We…

Active learning (AL) is a promising ML paradigm that has the potential to parse through large unlabeled data and help reduce annotation cost in domains where labeling data can be prohibitive. Recently proposed neural network based AL…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

Active learning (AL) is a machine learning (ML) approach that strategically selects the most informative samples for annotation during training, aiming to minimize annotation costs. This strategy not only reduces labeling expenses but also…

In the era of data-driven intelligence, the paradox of data abundance and annotation scarcity has emerged as a critical bottleneck in the advancement of machine learning. This paper gives a detailed overview of Active Learning (AL), which…

Active learning (AL) has been widely applied in chemistry and materials science. In this work we propose a quantum active learning (QAL) method for automatic structural determination of doped nanoparticles, where quantum machine learning…

The quality of machine learning interatomic potentials (MLIPs) strongly depends on the quantity of training data as well as the quantum chemistry (QC) level of theory used. Datasets generated with high-fidelity QC methods are typically…

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Active learning (AL) is a training paradigm for selecting unlabeled samples for annotation to improve model performance on a test set, which is useful when only a limited number of samples can be annotated. These algorithms often work by…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this…

Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate…