Related papers: Multi-task parallelism for robust pre-training of …

We present our work on developing and training scalable, trustworthy, and energy-efficient predictive graph foundation models (GFMs) using HydraGNN, a multi-headed graph convolutional neural network architecture. HydraGNN expands the…

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.…

We present an exascale workflow for materials discovery using atomistic graph foundation models built on HydraGNN. We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task…

Graph foundation models have demonstrated remarkable adaptability across diverse downstream tasks through large-scale pretraining on graphs. However, existing implementations of the backbone model, graph transformers, are typically limited…

Graph Neural Networks (GNNs) are powerful deep learning models to generate node embeddings on graphs. When applying deep GNNs on large graphs, it is still challenging to perform training in an efficient and scalable way. We propose a novel…

Training foundation models, such as GPT-3 and PaLM, can be extremely expensive, often involving tens of thousands of GPUs running continuously for months. These models are typically trained in specialized clusters featuring fast,…

We present two architectures for multi-task learning with neural sequence models. Our approach allows the relationships between different tasks to be learned dynamically, rather than using an ad-hoc pre-defined structure as in previous…

We introduce a multi-tasking graph convolutional neural network, HydraGNN, to simultaneously predict both global and atomic physical properties and demonstrate with ferromagnetic materials. We train HydraGNN on an open-source ab initio…

The deep neural networks (DNNs) have been enormously successful in tasks that were hitherto in the human-only realm such as image recognition, and language translation. Owing to their success the DNNs are being explored for use in ever more…

Graph neural networks (GNNs) are widely used for learning on graph datasets derived from various real-world scenarios. Learning from extremely large graphs requires distributed training, and mini-batching with sampling is a popular approach…

The training process of Deep Neural Network (DNN) is compute-intensive, often taking days to weeks to train a DNN model. Therefore, parallel execution of DNN training on GPUs is a widely adopted approach to speed up the process nowadays.…

Graph neural networks (GNNs) have emerged as a promising direction. Training large-scale graphs that relies on distributed computing power poses new challenges. Existing distributed GNN systems leverage data parallelism by partitioning the…

In this work we apply model averaging to parallel training of deep neural network (DNN). Parallelization is done in a model averaging manner. Data is partitioned and distributed to different nodes for local model updates, and model…

Transformer models have achieved state-of-the-art performance on various domains of applications and gradually becomes the foundations of the advanced large deep learning (DL) models. However, how to train these models over multiple GPUs…

Graph neural networks (GNNs) provide powerful insights for brain neuroimaging technology from the view of graphical networks. However, most existing GNN-based models assume that the neuroimaging-produced brain connectome network is a…

Multi-head attention powers Transformer networks, the primary deep learning architecture behind the success of large language models (LLMs). Yet, the theoretical advantages of multi-head versus single-head attention, beyond mere parallel…

Training deep neural networks on large scientific data is a challenging task that requires enormous compute power, especially if no pre-trained models exist to initialize the process. We present a novel tournament method to train…

This article presents an automatic approach to quickly derive a good solution for hardware resource partition and task granularity for task-based parallel applications on heterogeneous many-core architectures. Our approach employs a…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

Large language models have led to state-of-the-art accuracies across a range of tasks. However, training these models efficiently is challenging for two reasons: a) GPU memory capacity is limited, making it impossible to fit large models on…