相关论文: Molecular Odor Prediction with Harmonic Modulated …

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

Machine learning methods have been used to accelerate the molecule optimization process. However, efficient search for optimized molecules satisfying several properties with scarce labeled data remains a challenge for machine learning…

Given the structure of a novel molecule, there is still no one who can reliably predict what odor percept that molecule will evoke. The challenge comes from both the difficulty in quantitatively characterizing molecular structure, and the…

Odor detection underpins food safety, environmental monitoring, medical diagnostics, and many more fields. The current artificial sensors developed for odor detection struggle with complex mixtures while non-invasive recordings lack…

Code smells indicate the potential problems of software quality so that developers can identify refactoring opportunities by detecting code smells. State-of-the-art approaches leverage heuristics, machine learning, and deep learning to…

Molecular property prediction, crucial for early drug candidate screening and optimization, has seen advancements with deep learning-based methods. While deep learning-based methods have advanced considerably, they often fall short in fully…

The "Curse of dimensionality" is prevalent across various data patterns, which increases the risk of model overfitting and leads to a decline in model classification performance. However, few studies have focused on this issue in Partial…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…

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…

Automatic modulation classification enables intelligent communications and it is of crucial importance in today's and future wireless communication networks. Although many automatic modulation classification schemes have been proposed, they…

Simultaneous segmentation of multiple organs from different medical imaging modalities is a crucial task as it can be utilized for computer-aided diagnosis, computer-assisted surgery, and therapy planning. Thanks to the recent advances in…

This study addresses the challenge of detecting code smells in large-scale software systems using machine learning (ML). Traditional detection methods often suffer from low accuracy and poor generalization across different datasets. To…

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…

Semi-supervised multi-label feature selection has recently been developed to solve the curse of dimensionality problem in high-dimensional multi-label data with certain samples missing labels. Although many efforts have been made, most…

Odor sensory evaluation has a broad application in food, clothing, cosmetics, and other fields. Traditional artificial sensory evaluation has poor repeatability, and the machine olfaction represented by the electronic nose (E-nose) is…

Machine learning (ML) classifiers always benefit from more informative input features. We seek to auto-generate stronger feature sets in order to address the difficulty that ML methods often experience given limited training data. A wide…

Deep learning methods have been widely applied to visual and acoustic technology. In this paper, we proposed an odor labeling convolutional encoder-decoder (OLCE) for odor identification in machine olfaction. OLCE composes a convolutional…

While visual and auditory information conveyed by wavelength of light and frequency of sound have been decoded, predicting olfactory information encoded by the combination of odorants remains challenging due to the unknown and potentially…

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

Deep metric learning (DML) aims to learn a discriminative high-dimensional embedding space for downstream tasks like classification, clustering, and retrieval. Prior literature predominantly focuses on pair-based and proxy-based methods to…