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

Designing a neural network architecture for molecular representation is crucial for AI-driven drug discovery and molecule design. In this work, we propose a new framework for molecular representation learning. Our contribution is threefold:…

Enhancing accurate molecular property prediction relies on effective and proficient representation learning. It is crucial to incorporate diverse molecular relationships characterized by multi-similarity (self-similarity and relative…

The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

Graph representation learning has emerged as a powerful tool for preserving graph topology when mapping nodes to vector representations, enabling various downstream tasks such as node classification and community detection. However, most…

Contrastive learning is a powerful self-supervised learning method, but we have a limited theoretical understanding of how it works and why it works. In this paper, we prove that contrastive learning with the standard InfoNCE loss is…

Contrastive self-supervised learning based on point-wise comparisons has been widely studied for vision tasks. In the visual cortex of the brain, neuronal responses to distinct stimulus classes are organized into geometric structures known…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

We propose a metric learning framework for the construction of invariant geometric functions of planar curves for the Eucledian and Similarity group of transformations. We leverage on the representational power of convolutional neural…

Graph contrastive learning has emerged as a powerful technique for learning graph representations that are robust and discriminative. However, traditional approaches often neglect the critical role of subgraph structures, particularly the…

Learning good image representations that are beneficial to downstream tasks is a challenging task in computer vision. As such, a wide variety of self-supervised learning approaches have been proposed. Among them, contrastive learning has…

Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, however, often requires large quantities of labelled data,…

Estimating correspondences between pairs of non-rigid deformable 3D shapes remains a significant challenge in computer vision and graphics. While deep functional map methods have become the go-to solution for addressing this problem, they…

Creating representations of shapes that are invari-ant to isometric or almost-isometric transforma-tions has long been an area of interest in shape anal-ysis, since enforcing invariance allows the learningof more effective and robust shape…

We present Cycle-Contrastive Learning (CCL), a novel self-supervised method for learning video representation. Following a nature that there is a belong and inclusion relation of video and its frames, CCL is designed to find correspondences…

High-quality molecular representations are essential for property prediction and molecular design, yet large labeled datasets remain scarce. While self-supervised pretraining on molecular graphs has shown promise, many existing approaches…

Accurately reconstructing a 3D scene including explicit geometry information is both attractive and challenging. Geometry reconstruction can benefit from incorporating differentiable appearance models, such as Neural Radiance Fields and 3D…

Recent advancements in Graph Contrastive Learning (GCL) have demonstrated remarkable effectiveness in improving graph representations. However, relying on predefined augmentations (e.g., node dropping, edge perturbation, attribute masking)…

The geometry of three-dimensional (3D) graphs, consisting of nodes and edges, plays a crucial role in many important applications. An excellent example is molecular graphs, whose geometry influences important properties of a molecule…

In this work, we present Multi-Level Contrastive Learning for Dense Prediction Task (MCL), an efficient self-supervised method for learning region-level feature representation for dense prediction tasks. Our method is motivated by the three…

Contrastive learning is an efficient approach to self-supervised representation learning. Although recent studies have made progress in the theoretical understanding of contrastive learning, the investigation of how to characterize the…