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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…

Bayesian Neural Networks (BNNs) offer a mathematically grounded framework to quantify the uncertainty of model predictions but come with a prohibitive computation cost for both training and inference. In this work, we show a novel network…

In this work, we benchmark a variety of single- and multi-task graph neural network (GNN) models against lower-bar and higher-bar traditional machine learning approaches employing human engineered molecular features. We consider four GNN…

Training deep graph neural networks (GNNs) is notoriously hard. Besides the standard plights in training deep architectures such as vanishing gradients and overfitting, it also uniquely suffers from over-smoothing, information squashing,…

Recently, Neural Architecture Search (NAS) methods are introduced and show impressive performance on many benchmarks. Among those NAS studies, Neural Architecture Transformer (NAT) aims to improve the given neural architecture to have…

This paper introduces NSGA-Net -- an evolutionary approach for neural architecture search (NAS). NSGA-Net is designed with three goals in mind: (1) a procedure considering multiple and conflicting objectives, (2) an efficient procedure…

Generalized additive models (GAMs) have long been a powerful white-box tool for the intelligible analysis of tabular data, revealing the influence of each feature on the model predictions. Despite the success of neural networks (NNs) in…

Neural Architecture Search (NAS) has enabled automatic discovery of more efficient neural network architectures, especially for mobile and embedded vision applications. Although recent research has proposed ways of quickly estimating…

GNAS (Graph Neural Architecture Search) has demonstrated great effectiveness in automatically designing the optimal graph neural architectures for multiple downstream tasks, such as node classification and link prediction. However, most…

Graph neural networks (GNN) represent an emerging line of deep learning models that operate on graph structures. It is becoming more and more popular due to its high accuracy achieved in many graph-related tasks. However, GNN is not as well…

Neural architecture search automates neural network design and has achieved state-of-the-art results in many deep learning applications. While recent literature has focused on designing networks to maximize accuracy, little work has been…

Graph Neural Networks (GNNs) have demonstrated remarkable efficacy in handling graph-structured data; however, they exhibit failures after deployment, which can cause severe consequences. Hence, conducting thorough testing before deployment…

Neural architecture search has become an indispensable part of the deep learning field. Modern methods allow to find one of the best performing architectures, or to build one from scratch, but they typically make decisions based on the…

In this work, we investigate several neural network architectures for fine-grained entity type classification. Particularly, we consider extensions to a recently proposed attentive neural architecture and make three key contributions.…

Training large neural networks is possible by training a smaller hypernetwork that predicts parameters for the large ones. A recently released Graph HyperNetwork (GHN) trained this way on one million smaller ImageNet architectures is able…

Neural Architecture Search (NAS) is the game changer in designing robust neural architectures. Architectures designed by NAS outperform or compete with the best manual network designs in terms of accuracy, size, memory footprint and FLOPs.…

Neural Architecture Search (NAS) has emerged as a favoured method for unearthing effective neural architectures. Recent development of large models has intensified the demand for faster search speeds and more accurate search results.…

The influence of deep learning is continuously expanding across different domains, and its new applications are ubiquitous. The question of neural network design thus increases in importance, as traditional empirical approaches are reaching…

Neural architecture search has been shown to hold great promise towards the automation of deep learning. However in spite of its potential, neural architecture search remains quite costly. To this point, we propose a novel gradient-based…

The ability to rank candidate architectures is the key to the performance of neural architecture search~(NAS). One-shot NAS is proposed to reduce the expense but shows inferior performance against conventional NAS and is not adequately…