相关论文: Materials Graph Library (MatGL), an open-source gr…

We present the Open MatSci ML Toolkit: a flexible, self-contained, and scalable Python-based framework to apply deep learning models and methods on scientific data with a specific focus on materials science and the OpenCatalyst Dataset. Our…

Recent years have witnessed an upsurge in research interests and applications of machine learning on graphs. However, manually designing the optimal machine learning algorithms for different graph datasets and tasks is inflexible,…

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…

Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

This paper introduces MatKG, a novel graph database of key concepts in material science spanning the traditional material-structure-property-processing paradigm. MatKG is autonomously generated through transformer-based, large language…

Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…

Machine learning (ML) models have emerged as powerful tools for accelerating materials discovery and design by enabling accurate predictions of properties from compositional and structural data. These capabilities are vital for developing…

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models…

Recent advances in machine learning (ML) have expedited materials discovery and design. One significant challenge faced in ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

Advancing research in the emerging field of deep graph learning requires new tools to support tensor computation over graphs. In this paper, we present the design principles and implementation of Deep Graph Library (DGL). DGL distills the…

To accelerate the process of materials design, materials science has increasingly used data driven techniques to extract information from collected data. Specially, machine learning (ML) algorithms, which span the ML discipline, have…

Well-designed open-source software drives progress in Machine Learning (ML) research. While static graph ML enjoys mature frameworks like PyTorch Geometric and DGL, ML for temporal graphs (TG), networks that evolve over time, lacks…

As data science and machine learning methods are taking on an increasingly important role in the materials research community, there is a need for the development of machine learning software tools that are easy to use (even for nonexperts…

Graph neural networks are widely used in machine learning applied to chemistry, and in particular for material science discovery. For crystalline materials, however, generating graph-based representation from geometrical information for…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

We introduce MAGNET, an open-source Python library designed for mesh agglomeration in both two- and three-dimensions, based on employing Graph Neural Networks (GNN). MAGNET serves as a comprehensive solution for training a variety of GNN…

Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain…

Graph neural networks (GNNs) constitute a class of deep learning methods for graph data. They have wide applications in chemistry and biology, such as molecular property prediction, reaction prediction and drug-target interaction…