相关论文: A 3D-Shape Similarity-based Contrastive Approach t…

Molecular property prediction, crucial for early drug candidate screening and optimization, has seen advancements with deep learning-based methods. While deep learning-based methods have advanced considerably, they often fall short in fully…

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…

Self-supervised learning (SSL) is a method that learns the data representation by utilizing supervision inherent in the data. This learning method is in the spotlight in the drug field, lacking annotated data due to time-consuming and…

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful…

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

Recent years have seen a rapid growth of utilizing graph neural networks (GNNs) in the biomedical domain for tackling drug-related problems. However, like any other deep architectures, GNNs are data hungry. While requiring labels in real…

We propose a combined generative and contrastive neural architecture for learning latent representations of 3D volumetric shapes. The architecture uses two encoder branches for voxel grids and multi-view images from the same underlying…

Pretraining molecular representations is crucial for drug and material discovery. Recent methods focus on learning representations from geometric structures, effectively capturing 3D position information. Yet, they overlook the rich…

Recent contrastive learning methods have shown to be effective in various tasks, learning generalizable representations invariant to data augmentation thereby leading to state of the art performances. Regarding the multifaceted nature of…

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes…

Deep learning has been a prevalence in computational chemistry and widely implemented in molecule property predictions. Recently, self-supervised learning (SSL), especially contrastive learning (CL), gathers growing attention for the…

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of…

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…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Contrastive learning (CL) aims to learn useful representation without relying on expert annotations in the context of medical image segmentation. Existing approaches mainly contrast a single positive vector (i.e., an augmentation of the…

Molecular representations fundamentally shape how machine learning systems reason about molecular structure and physical properties. Most existing approaches adopt a discrete pipeline: molecules are encoded as sequences, graphs, or point…

Understanding how objects relate to each other in space is fundamental to scene understanding, yet most contrastive pre-training approaches only model pairwise relationships, leaving richer compositional and multi-hop interactions largely…

Molecular representation learning is vital for various downstream applications, including the analysis and prediction of molecular properties and side effects. While Graph Neural Networks (GNNs) have been a popular framework for modeling…

Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate…

We propose Graph Contrastive Learning (GraphCL), a general framework for learning node representations in a self supervised manner. GraphCL learns node embeddings by maximizing the similarity between the representations of two randomly…