相关论文: Graph Neural Network Expressivity and Meta-Learnin…

We perform the first adversarial robustness study into Graph Neural Networks (GNNs) that are provably more powerful than traditional Message Passing Neural Networks (MPNNs). In particular, we use adversarial robustness as a tool to uncover…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

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…

Machine learning has revolutionized materials property prediction, yet fails catastrophically when extrapolating beyond training distributions-precisely the capability required for discovering unprecedented materials. Graph neural networks…

In the evolving field of psychopathology, the accurate assessment and forecasting of data derived from Ecological Momentary Assessment (EMA) is crucial. EMA offers contextually-rich psychopathological measurements over time, that…

Recent advances in graph neural networks (GNNs) have enabled more comprehensive modeling of molecules and molecular systems, thereby enhancing the precision of molecular property prediction and molecular simulations. Nonetheless, as the…

Molecular Graph Neural Networks (GNNs) are increasingly common in drug discovery, particularly for Quantitative Structure-Activity Relationship (QSAR) studies; yet, their superiority compared to classical molecular featurisation approaches…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemistry, and biology. The viability of geometric learning for…

Meta-learning for few-shot learning allows a machine to leverage previously acquired knowledge as a prior, thus improving the performance on novel tasks with only small amounts of data. However, most mainstream models suffer from…

Benefiting from the injection of human prior knowledge, graphs, as derived discrete data, are semantically dense so that models can efficiently learn the semantic information from such data. Accordingly, graph neural networks (GNNs) indeed…

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…

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), as the de-facto model class for representation learning on graphs, are built upon the multi-layer perceptrons (MLP) architecture with additional message passing layers to allow features to flow across nodes.…

Humans and animals can learn complex predictive models that allow them to accurately and reliably reason about real-world phenomena, and they can adapt such models extremely quickly in the face of unexpected changes. Deep neural network…

It has been recently shown that general policies for many classical planning domains can be expressed and learned in terms of a pool of features defined from the domain predicates using a description logic grammar. At the same time, most…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…

Graph neural networks (GNNs) have limited expressive power, failing to represent many graph classes correctly. While more expressive graph representation learning (GRL) alternatives can distinguish some of these classes, they are…

The study of Graph Neural Networks has received considerable interest in the past few years. By extending deep learning to graph-structured data, GNNs can solve a diverse set of tasks in fields including social science, chemistry, and…