相关论文: Graph Convolutional Neural Networks for (QM)ML/MM …

Direct numerical simulations of turbulent reacting flows involving millions of grid points and detailed chemical mechanisms with hundreds of species and thousands of reactions are computationally prohibitive. To address this challenge, we…

In this survey, we dive into Tabular Data Learning (TDL) using Graph Neural Networks (GNNs), a domain where deep learning-based approaches have increasingly shown superior performance in both classification and regression tasks compared to…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

We introduce a coarse-grained deep neural network model (CG-DNN) for liquid water that utilizes 50 rotational and translational invariant coordinates, and is trained exclusively against energies of ~30,000 bulk water configurations. Our…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

Deep-learning-based surrogate models provide an efficient complement to numerical simulations for subsurface flow problems such as CO$_2$ geological storage. Accurately capturing the impact of faults on CO$_2$ plume migration remains a…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Prediction and control of chemical mixing are vital for many scientific areas such as subsurface reactive transport, climate modeling, combustion, epidemiology, and pharmacology. Due to the complex nature of mixing in heterogeneous and…

Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…

Detecting Beyond Standard Model (BSM) signals in high-energy particle collisions presents significant challenges due to complex data and the need to differentiate rare signal events from Standard Model (SM) backgrounds. This study…

Molecular Dynamics (MD) simulation is widely used to analyze the properties of molecules and materials. Most practical applications, such as comparison with experimental measurements, designing drug molecules, or optimizing materials, rely…

There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generalizability, and interpretability of the recently proposed…

Graph convolutional networks (GCNs) have been employed as a kind of significant tool on many graph-based applications recently. Inspired by convolutional neural networks (CNNs), GCNs generate the embeddings of nodes by aggregating the…

The high cost of high-resolution computational fluid/flame dynamics (CFD) has hindered its application in combustion related design, research and optimization. In this study, we propose a new framework for turbulent combustion simulation…

Simulation of multiphase flow in porous media is crucial for the effective management of subsurface energy and environment related activities. The numerical simulators used for modeling such processes rely on spatial and temporal…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

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…

Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…

Graph Convolutional Networks (GCNs) are extensively utilized for deep learning on graphs. The large data sizes of graphs and their vertex features make scalable training algorithms and distributed memory systems necessary. Since the…