Related papers: Extracting Molecular Properties from Natural Langu…

Dual embodied-symbolic concept representations are the foundation for deep learning and symbolic AI integration. We discuss the use of dual embodied-symbolic concept representations for molecular graph representation learning, specifically…

Graph contrastive learning (GCL) has recently achieved substantial advancements. Existing GCL approaches compare two different ``views'' of the same graph in order to learn node/graph representations. The underlying assumption of these…

Although an object may appear in numerous contexts, we often describe it in a limited number of ways. Language allows us to abstract away visual variation to represent and communicate concepts. Building on this intuition, we propose an…

Node representation learning has demonstrated its effectiveness for various applications on graphs. Particularly, recent developments in contrastive learning have led to promising results in unsupervised node representation learning for a…

Contrastive learning has become pivotal in unsupervised representation learning, with frameworks like Momentum Contrast (MoCo) effectively utilizing large negative sample sets to extract discriminative features. However, traditional…

Contrastive self-supervised learning has outperformed supervised pretraining on many downstream tasks like segmentation and object detection. However, current methods are still primarily applied to curated datasets like ImageNet. In this…

Machine learning for molecules holds great potential for efficiently exploring the vast chemical space and thus streamlining the drug discovery process by facilitating the design of new therapeutic molecules. Deep generative models have…

Graph neural networks are currently leading the performance charts in learning-based molecule property prediction and classification. Computational chemistry has, therefore, become the a prominent testbed for generic graph neural networks,…

Deep learning models have become fundamental tools in drug design. In particular, large language models trained on biochemical sequences learn feature vectors that guide drug discovery through virtual screening. However, such models do not…

Low-frequency word prediction remains a challenge in modern neural machine translation (NMT) systems. Recent adaptive training methods promote the output of infrequent words by emphasizing their weights in the overall training objectives.…

Current multimodal models leveraging contrastive learning often face limitations in developing fine-grained conceptual understanding. This is due to random negative samples during pretraining, causing almost exclusively very dissimilar…

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic…

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

Modality representation learning is an important problem for multimodal sentiment analysis (MSA), since the highly distinguishable representations can contribute to improving the analysis effect. Previous works of MSA have usually focused…

Contrastive learning have been widely used as pretext tasks for self-supervised pre-trained molecular representation learning models in AI-aided drug design and discovery. However, exiting methods that generate molecular views by…

Since most scientific literature data are unlabeled, this makes unsupervised graph-based semantic representation learning crucial. Therefore, an unsupervised semantic representation learning method of scientific literature based on graph…

Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and…

In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for…

Graph representation learning has attracted a surge of interest recently, whose target at learning discriminant embedding for each node in the graph. Most of these representation methods focus on supervised learning and heavily depend on…

We study the problem of adversarially robust self-supervised learning on graphs. In the contrastive learning framework, we introduce a new method that increases the adversarial robustness of the learned representations through i)…