相关论文: Do Graph Neural Networks Work for High Entropy All…

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.…

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…

Entity interaction prediction is essential in many important applications such as chemistry, biology, material science, and medical science. The problem becomes quite challenging when each entity is represented by a complex structure,…

Social and information networks are gaining huge popularity recently due to their various applications. Knowledge representation through graphs in the form of nodes and edges should preserve as many characteristics of the original data as…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning representations of graph-structured data. In addition to real-valued GNNs, quaternion GNNs also perform well on tasks on graph-structured data. With the aim of…

In an effort to develop a rapid, reliable, and cost-effective method for predicting the structure of single-phase high entropy alloys, a Graph Neural Network (ALIGNN-FF) based approach was introduced. This method was successfully tested on…

Deep learning-based models have recently outperformed state-of-the-art seasonal forecasting models, such as for predicting El Ni\~no-Southern Oscillation (ENSO). However, current deep learning models are based on convolutional neural…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

Graph Neural Networks (GNNs) bring the power of deep representation learning to graph and relational data and achieve state-of-the-art performance in many applications. GNNs compute node representations by taking into account the topology…

The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological…

Social recommendation based on social network has achieved great success in improving the performance of recommendation system. Since social network (user-user relations) and user-item interactions are both naturally represented as…

We introduce Hyperdimensional Graph Learner (HDGL), a novel method for node classification and link prediction in graphs. HDGL maps node features into a very high-dimensional space (\textit{hyperdimensional} or HD space for short) using the…

Graph neural networks (GNNs) are popular to use for classifying structured data in the context of machine learning. But surprisingly, they are rarely applied to regression problems. In this work, we adopt GNN for a classic but challenging…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Graph-based methods are known to be successful in many machine learning and pattern classification tasks. These methods consider semi-structured data as graphs where nodes correspond to primitives (parts, interest points, segments, etc.)…

Pattern recognition problems in high energy physics are notably different from traditional machine learning applications in computer vision. Reconstruction algorithms identify and measure the kinematic properties of particles produced in…

Graph neural networks (GNNs) are powerful graph-based machine-learning models that are popular in various domains, e.g., social media, transportation, and drug discovery. However, owing to complex data representations, GNNs do not easily…

Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these…

Graph are a ubiquitous data representation, as they represent a flexible and compact representation. For instance, the 3D structure of RNA can be efficiently represented as $\textit{2.5D graphs}$, graphs whose nodes are nucleotides and…