相关论文: Predicting the Temperature-Dependent CMC of Surfac…

The critical micelle concentration (CMC) of surfactant molecules is an essential property for surfactant applications in industry. Recently, classical QSPR and Graph Neural Networks (GNNs), a deep learning technique, have been successfully…

Surfactants are of high importance in different industrial sectors such as cosmetics, detergents, oil recovery and drug delivery systems. Therefore, many quantitative structure-property relationship (QSPR) models have been developed for…

Ionic liquids (ILs) are important solvents for sustainable processes and predicting activity coefficients (ACs) of solutes in ILs is needed. Recently, matrix completion methods (MCMs), transformers, and graph neural networks (GNNs) have…

The accurate prediction of physicochemical properties of chemical compounds in mixtures (such as the activity coefficient at infinite dilution $\gamma_{ij}^\infty$) is essential for developing novel and more sustainable chemical processes.…

Predicting interspecies interactions is a key challenge in microbial ecology, as these interactions are critical to determining the structure and activity of microbial communities. In this work, we used data on monoculture growth…

We present a systematic investigation using graph neural networks (GNNs) to model organic chemical reactions. To do so, we prepared a dataset collection of four ubiquitous reactions from the organic chemistry literature. We evaluate seven…

The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous…

Boiling is a prevalent phase-change process that plays a vital role in facilitating efficient heat transfer from a heating surface. While this heat transfer mechanism is generally effective, a rapid increase in surface temperature can lead…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for predicting materials' electrical conductivity, thermal…

Quantifying the critical micelle concentration (CMC) and understanding its relationship with both the intrinsic molecular structures and environmental conditions are crucial for the rational design of surfactants. Here, we develop a…

Many real world categories are multimodal, with single classes occupying disjoint regions in feature space. Classical linear models (logistic regression, linear SVM) use a single global hyperplane and perform poorly on such data, while…

Machine learning (ML) has been increasingly applied in concrete research to optimize performance and mixture design. However, one major challenge in applying ML to cementitious materials is the limited size and diversity of available…

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

Graph Neural Networks (GNNs) has been widely used in a variety of fields because of their great potential in representing graph-structured data. However, lacking of rigorous uncertainty estimations limits their application in high-stakes.…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

Large-eddy simulations (LES) require closures for filtered production rates because the resolved fields do not contain all correlations that govern chemical source terms. We develop a graph neural network (GNN) that predicts filtered…

Graph Neural Networks (GNNs) have recently gained traction in transportation, bioinformatics, language and image processing, but research on their application to supply chain management remains limited. Supply chains are inherently…

Graph Neural Networks (GNNs) are powerful machine learning prediction models on graph-structured data. However, GNNs lack rigorous uncertainty estimates, limiting their reliable deployment in settings where the cost of errors is…