相关论文: Benchmarking Graphormer on Large-Scale Molecular M…

Feature-based image matching has extensive applications in computer vision. Keypoints detected in images can be naturally represented as graph structures, and Graph Neural Networks (GNNs) have been shown to outperform traditional deep…

Research into deep learning models for molecular property prediction has primarily focused on the development of better Graph Neural Network (GNN) architectures. Though new GNN variants continue to improve performance, their modifications…

Graph Neural Network (GNN) models on streaming graphs entail algorithmic challenges to continuously capture its dynamic state, as well as systems challenges to optimize latency, memory, and throughput during both inference and training. We…

Graph Transformers (GTs) have emerged as a promising graph learning tool, leveraging their all-pair connected property to effectively capture global information. To address the over-smoothing problem in deep GNNs, global attention was…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Adsorption energy is a reactivity descriptor that must be accurately predicted for effective machine learning (ML) application in catalyst screening. This process involves determining the lowest energy across various adsorption…

Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically…

Property prediction on molecular graphs is an important application of Graph Neural Networks. Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the…

Graph Neural Networks (GNNs) have exploded onto the machine learning scene in recent years owing to their capability to model and learn from graph-structured data. Such an ability has strong implications in a wide variety of fields whose…

Graph Convolutional Neural Networks (GCNNs) are the most recent exciting advancement in deep learning field and their applications are quickly spreading in multi-cross-domains including bioinformatics, chemoinformatics, social networks,…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

Graph Neural Networks (GNNs) have revolutionized graph-based machine learning, but their heavy computational demands pose challenges for latency-sensitive edge devices in practical industrial applications. In response, a new wave of…

Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient…

Graph transformation formalisms have proven to be suitable tools for the modelling of chemical reactions. They are well established in theoretical studies and increasingly also in practical applications in chemistry. The latter is made…

Graph Transformers have garnered significant attention for learning graph-structured data, thanks to their superb ability to capture long-range dependencies among nodes. However, the quadratic space and time complexity hinders the…

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric…

Graph Neural Networks (GNNs) have already been widely applied in various graph mining tasks. However, they suffer from the shallow architecture issue, which is the key impediment that hinders the model performance improvement. Although…

Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks…

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenomena. Both machine learning potentials and enhanced sampling…