相关论文: Gibbs-Helmholtz Graph Neural Network: capturing th…

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…

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…

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…

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…

This study presents novel predictive models using Graph Neural Networks (GNNs) for simulating thermal dynamics in Laser Powder Bed Fusion (L-PBF) processes. By developing and validating Single-Laser GNN (SL-GNN) and Multi-Laser GNN (ML-GNN)…

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

We address a fundamental problem in chemistry known as chemical reaction product prediction. Our main insight is that the input reactant and reagent molecules can be jointly represented as a graph, and the process of generating product…

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…

When predicting PM2.5 concentrations, it is necessary to consider complex information sources since the concentrations are influenced by various factors within a long period. In this paper, we identify a set of critical domain knowledge for…

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…

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…

Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The framework mol-infer is primarily based on using mixed integer…

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…

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…

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…

Deep convolutional neural network (CNN) training via iterative optimization has had incredible success in finding optimal parameters. However, modern CNN architectures often contain millions of parameters. Thus, any given model for a single…