相关论文: Graph Neural Networks for Temperature-Dependent Ac…
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.…
Ionic Liquids (ILs) provide a promising solution for CO$_2$ capture and storage to mitigate global warming. However, identifying and designing the high-capacity IL from the giant chemical space requires expensive, and exhaustive simulations…
Predictive thermodynamic models are crucial for the early stages of product and process design. In this paper the performance of Graph Neural Networks (GNNs) embedded into a relatively simple excess Gibbs energy model, the extended Margules…
We propose excess Gibbs free energy graph neural networks (GE-GNNs) for predicting composition-dependent activity coefficients of binary mixtures. The GE-GNN architecture ensures thermodynamic consistency by predicting the molar excess…
Detecting and quantifying products of cellular metabolism using Mass Spectrometry (MS) has already shown great promise in many biological and biomedical applications. The biggest challenge in metabolomics is annotation, where measured…
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…
Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…
Graph Neural Networks (GNNs) are popular for graph machine learning and have shown great results on wide node classification tasks. Yet, they are less popular for practical deployments in the industry owing to their scalability challenges…
This paper proposes a novel approach using Graph Neural Networks (GNNs) to solve the AC Power Flow problem in power grids. AC OPF is essential for minimizing generation costs while meeting the operational constraints of the grid.…
Molecular dynamics (MD) simulations enable the study of the motion of small and large (bio)molecules and the estimation of their conformational ensembles. The description of the environment (solvent) has thereby a large impact. Implicit…
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…
Surfactants are key ingredients in foaming and cleansing products across various industries such as personal and home care, industrial cleaning, and more, with the critical micelle concentration (CMC) being of major interest. Predictive…
Accurate simulation of granular flow dynamics is crucial for assessing various geotechnical risks, including landslides and debris flows. Granular flows involve a dynamic rearrangement of particles exhibiting complex transitions from…
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 spread of machine learning techniques coupled with the availability of high-quality experimental and numerical data has significantly advanced numerous applications in fluid mechanics. Notable among these are the development of data…
Aerosol effects on climate, weather, and air quality depend on characteristics of individual particles, which are tremendously diverse and change in time. Particle-resolved models are the only models able to capture this diversity in…
Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a…
Weather forecasting is an essential task to tackle global climate change. Weather forecasting requires the analysis of multivariate data generated by heterogeneous meteorological sensors. These sensors comprise of ground-based sensors,…
Forecasting electricity demand is increasingly challenging as energy systems become more decentralized and intertwined with renewable sources. Graph Neural Networks (GNNs) have recently emerged as a powerful paradigm to model spatial…
In recent years, graph neural networks (GNNs) have shown tremendous promise in solving problems in high energy physics, materials science, and fluid dynamics. In this work, we introduce a new application for GNNs in the physical sciences:…