Related papers: Thermodynamics-Consistent Graph Neural Networks

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.…

We propose Gibbs-Duhem-informed neural networks for the prediction of binary activity coefficients at varying compositions. That is, we include the Gibbs-Duhem equation explicitly in the loss function for training neural networks, which is…

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…

In domains with interdependent data, such as graphs, quantifying the epistemic uncertainty of a Graph Neural Network (GNN) is challenging as uncertainty can arise at different structural scales. Existing techniques neglect this issue or…

The excess Gibbs energy plays a central role in chemical engineering and chemistry, providing a basis for modeling thermodynamic properties of liquid mixtures. Predicting the excess Gibbs energy of multi-component mixtures solely from…

We introduce the framework of continuous-depth graph neural networks (GNNs). Neural graph differential equations (Neural GDEs) are formalized as the counterpart to GNNs where the input-output relationship is determined by a continuum of GNN…

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…

Graph neural networks (GNN) are a promising tool to predict magnetic properties of large multi-grain structures, which can speed up the search for rare-earth free permanent magnets. In this paper, we use our magnetic simulation data to…

Graph neural networks (GNNs) have demonstrated significant promise in modelling relational data and have been widely applied in various fields of interest. The key mechanism behind GNNs is the so-called message passing where information is…

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…

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as…

Graph neural networks (GNNs) provide state-of-the-art results in a wide variety of tasks which typically involve predicting features at the vertices of a graph. They are built from layers of graph convolutions which serve as a powerful…

We present the first hard-constraint neural network for predicting activity coefficients (HANNA), a thermodynamic mixture property that is the basis for many applications in science and engineering. Unlike traditional neural networks, which…

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…

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…

Predicting the local dynamics of supercooled liquids based purely on local structure is a key challenge in our quest for understanding glassy materials. Recent years have seen an explosion of methods for making such a prediction, often via…

The increasing penetration of renewable energy sources introduces significant variability and uncertainty in modern power systems, making accurate state prediction critical for reliable grid operation. Conventional forecasting methods often…

Graph Neural Networks (GNNs) have excelled in predicting graph properties in various applications ranging from identifying trends in social networks to drug discovery and malware detection. With the abundance of new architectures and…

The prediction of dynamical stability of power grids becomes more important and challenging with increasing shares of renewable energy sources due to their decentralized structure, reduced inertia and volatility. We investigate the…

To mitigate climate change, the share of renewable needs to be increased. Renewable energies introduce new challenges to power grids due to decentralization, reduced inertia and volatility in production. The operation of sustainable power…