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

The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm for deriving energy functions of hyperdimensional molecular…

In this study, the first-of-its-kind use of active learning (AL) framework in thermal spray is adapted to improve the prediction accuracy of the in-flight particle characteristics and uses Gaussian Process (GP) ML model as a surrogate that…

We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Machine learning interatomic potentials (MLIPs) are routinely used atomic simulations, but generating databases of atomic configurations used in fitting these models is a laborious process, requiring significant computational and human…

Efficient data annotation remains a critical challenge in machine learning, particularly for object detection tasks requiring extensive labeled data. Active learning (AL) has emerged as a promising solution to minimize annotation costs by…

Incremental Learning (IL) allows AI systems to adapt to streamed data. Most existing algorithms make two strong hypotheses which reduce the realism of the incremental scenario: (1) new data are assumed to be readily annotated when streamed…

The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…

Prediction for ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) plays a crucial role in drug discovery and development, accelerating the screening and optimization of new drugs. Existing methods primarily rely on…

Training machine learning models for classification tasks often requires labeling numerous samples, which is costly and time-consuming, especially in time series analysis. This research investigates Active Learning (AL) strategies to reduce…

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…

Building in silico models to predict chemical properties and activities is a crucial step in drug discovery. However, limited labeled data often hinders the application of deep learning in this setting. Meanwhile advances in meta-learning…

We propose Cartography Active Learning (CAL), a novel Active Learning (AL) algorithm that exploits the behavior of the model on individual instances during training as a proxy to find the most informative instances for labeling. CAL is…

Quantum Machine Learning (QML) models of molecular HOMO-LUMO-gaps often struggle to achieve satisfying data-efficiency as measured by decreasing prediction errors for increasing training set sizes. Partitioning training sets of organic…

The development of automated experimental facilities and the digitization of experimental data have introduced numerous opportunities to radically advance chemical laboratories. As many laboratory tasks involve predicting and understanding…

Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIPs that cover most of the periodic table…

Active Learning (AL) is a learning task that requires learners interactively query the labels of the sampled unlabeled instances to minimize the training outputs with human supervisions. In theoretical study, learners approximate the…

One of the major challenges in training deep architectures for predictive tasks is the scarcity and cost of labeled training data. Active Learning (AL) is one way of addressing this challenge. In stream-based AL, observations are…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…

In the past decades, intensive efforts have been put to design various loss functions and metric forms for metric learning problem. These improvements have shown promising results when the test data is similar to the training data. However,…