Related papers: Graph Neural Networks-based Hybrid Framework For P…
Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.…
In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…
Graph neural networks (GNNs) have emerged as a series of competent graph learning methods for diverse real-world scenarios, ranging from daily applications like recommendation systems and question answering to cutting-edge technologies such…
The advent of Graph Neural Networks (GNNs) has revolutionized the field of machine learning, offering a novel paradigm for learning on graph-structured data. Unlike traditional neural networks, GNNs are capable of capturing complex…
Force chains, which are quasi-linear self-organised structures carrying large stresses, are ubiquitous in jammed amorphous materials, such as granular materials, foams, emulsions or even assemblies of cells. Predicting where they will form…
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 neural networks (GNNs) have emerged as a versatile and efficient option for modeling the dynamic behavior of deformable materials. While GNNs generalize readily to arbitrary shapes, mesh topologies, and material parameters, existing…
Graph neural networks (GNNs) are increasingly applied to hard optimization problems, often claiming superiority over classical heuristics. However, such claims risk being unsolid due to a lack of standard benchmarks on truly hard instances.…
With the increase of data in day-to-day life, businesses and different stakeholders need to analyze the data for better predictions. Traditionally, relational data has been a source of various insights, but with the increase in…
Graph Neural Networks (GNNs) have recently shown to be powerful tools for representing and analyzing graph data. So far GNNs is becoming an increasingly critical role in software engineering including program analysis, type inference, and…
Graph Neural Networks (GNNs) have been widely applied to various fields for learning over graph-structured data. They have shown significant improvements over traditional heuristic methods in various tasks such as node classification and…
Graph Neural Networks (GNNs) have been extensively used in various real-world applications. However, the predictive uncertainty of GNNs stemming from diverse sources such as inherent randomness in data and model training errors can lead to…
Graph-structured data are pervasive across domains including social networks, biological networks, and knowledge graphs. Due to their non-Euclidean nature, such data pose significant challenges to conventional machine learning methods. This…
Graph neural networks (GNNs) have recently grown in popularity in the field of artificial intelligence (AI) due to their unique ability to ingest relatively unstructured data types as input data. Although some elements of the GNN…
Graph Neural Networks (GNNs) are a powerful representational tool for solving problems on graph-structured inputs. In almost all cases so far, however, they have been applied to directly recovering a final solution from raw inputs, without…
With the increase of data in day-to-day life, businesses and different stakeholders need to analyze the data for better predictions. Traditionally, relational data has been a source of various insights, but with the increase in…
Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…
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,…
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 recently been explored as surrogate models for numerical simulations. While their applications in computational fluid dynamics have been investigated, little attention has been given to structural problems,…