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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) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…

Graph neural networks (GNNs) have become powerful tools for processing graph-based information in various domains. A desirable property of GNNs is transferability, where a trained network can swap in information from a different graph…

For multilayer materials in thin substrate systems, interfacial failure is one of the most challenges. The traction-separation relations (TSR) quantitatively describe the mechanical behavior of a material interface undergoing openings,…

Transfer learning is a popular practice in deep neural networks, but fine-tuning of large number of parameters is a hard task due to the complex wiring of neurons between splitting layers and imbalance distributions of data in pretrained…

Link Prediction (LP) is a critical task in graph machine learning. While Graph Neural Networks (GNNs) have significantly advanced LP performance recently, existing methods face key challenges including limited supervision from sparse…

In recent years, deep learning models have shown great potential in source code modeling and analysis. Generally, deep learning-based approaches are problem-specific and data-hungry. A challenging issue of these approaches is that they…

Graph Neural Networks (GNNs) have achieved remarkable success in various real-world applications. However, GNNs may be trained on undesirable graph data, which can degrade their performance and reliability. To enable trained GNNs to…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

We define a novel type of ensemble Graph Convolutional Network (GCN) model. Using optimized linear projection operators to map between spatial scales of graph, this ensemble model learns to aggregate information from each scale for its…

Graph Neural Networks (GNNs) are the currently most effective methods for predicting molecular properties but there remains a need for more accurate models. GNN accuracy can be improved by increasing the model complexity but this also…

Graph Neural Networks (GNNs) have deeply modified the landscape of numerical simulations by demonstrating strong capabilities in approximating solutions of physical systems. However, their ability to extrapolate beyond their training domain…

Transfer learning makes it possible to use large vision networks on a variety of domains, by specializing their models' general filters to new tasks. However, these networks assume the input images to have 3 input channels, making them…

In this study, we present a framework aimed at enhancing molecular property prediction through the integration of local descriptors obtained from large-scale pretrained machine learning potentials into three-dimensional graph neural…

Recent years have witnessed the great success of Graph Neural Networks (GNNs) in handling graph-related tasks. However, MLPs remain the primary workhorse for practical industrial applications due to their desirable inference efficiency and…

Distributed training of GNNs enables learning on massive graphs (e.g., social and e-commerce networks) that exceed the storage and computational capacity of a single machine. To reach performance comparable to centralized training,…

Transfer learning for partial differential equations (PDEs) is to develop a pre-trained neural network that can be used to solve a wide class of PDEs. Existing transfer learning approaches require much information of the target PDEs such as…

Transformers and more specifically decoder-only transformers dominate modern LLM architectures. While they have shown to work exceptionally well, they are not without issues, resulting in surprising failure modes and predictably asymmetric…

We propose the Gaussian Gated Linear Network (G-GLN), an extension to the recently proposed GLN family of deep neural networks. Instead of using backpropagation to learn features, GLNs have a distributed and local credit assignment…

While task-specific finetuning of pretrained networks has led to significant empirical advances in NLP, the large size of networks makes finetuning difficult to deploy in multi-task, memory-constrained settings. We propose diff pruning as a…