相关论文: Pretraining Graph Transformers with Atom-in-a-Mole…

Graphs have emerged as a natural choice to represent and analyze the intricate patterns and rich information of the Web, enabling applications such as online page classification and social recommendation. The prevailing "pre-train,…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Recent studies on AMR-to-text generation often formalize the task as a sequence-to-sequence (seq2seq) learning problem by converting an Abstract Meaning Representation (AMR) graph into a word sequence. Graph structures are further modeled…

Transformers, adapted from natural language processing, are emerging as a leading approach for graph representation learning. Contemporary graph transformers often treat nodes or edges as separate tokens. This approach leads to…

Recently, transformers have shown promising performance in learning graph representations. However, there are still some challenges when applying transformers to real-world scenarios due to the fact that deep transformers are hard to train…

Transformers have gained increasing popularity in a wide range of applications, including Natural Language Processing (NLP), Computer Vision and Speech Recognition, because of their powerful representational capacity. However, harnessing…

Discovering distinct features and their relations from data can help us uncover valuable knowledge crucial for various tasks, e.g., classification. In neuroimaging, these features could help to understand, classify, and possibly prevent…

We investigate the capability of a transformer pretrained on natural language to generalize to other modalities with minimal finetuning -- in particular, without finetuning of the self-attention and feedforward layers of the residual…

The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. Nonetheless, remarkable changes in associated atomic sites and…

Self-supervised pre-training of large-scale transformer models on text corpora followed by finetuning has achieved state-of-the-art on a number of natural language processing tasks. Recently, Lu et al. (2021, arXiv:2103.05247) claimed that…

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Transformers have been designed for channel acquisition tasks such as channel prediction and other tasks such as precoding, while graph neural networks (GNNs) have been demonstrated to be efficient for learning a multitude of communication…

Adversarial training (AT) and its variants have spearheaded progress in improving neural network robustness to adversarial perturbations and common corruptions in the last few years. Algorithm design of AT and its variants are focused on…

The capability of generalization is a cornerstone for the success of modern learning systems. For non-Euclidean data, e.g., graphs, that particularly involves topological structures, one important aspect neglected by prior studies is how…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

We argue that Transformers are essentially graph-to-graph models, with sequences just being a special case. Attention weights are functionally equivalent to graph edges. Our Graph-to-Graph Transformer architecture makes this ability…

Large-scale pre-trained language models (PLMs) have advanced Graph-to-Text (G2T) generation by processing the linearised version of a graph. However, the linearisation is known to ignore the structural information. Additionally, PLMs are…

The last years have witnessed the emergence of a promising self-supervised learning strategy, referred to as masked autoencoding. However, there is a lack of theoretical understanding of how masking matters on graph autoencoders (GAEs). In…

Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective…

Large-scale transformer models have shown remarkable performance in language modelling tasks. However, such models feature billions of parameters, leading to difficulties in their deployment and prohibitive training costs from scratch. To…