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

Learning from 3D protein structures has gained wide interest in protein modeling and structural bioinformatics. Unfortunately, the number of available structures is orders of magnitude lower than the training data sizes commonly used in…

Deep learning is changing many areas in molecular physics, and it has shown great potential to deliver new solutions to challenging molecular modeling problems. Along with this trend arises the increasing demand of expressive and versatile…

Molecular representation pretraining is critical in various applications for drug and material discovery due to the limited number of labeled molecules, and most existing work focuses on pretraining on 2D molecular graphs. However, the…

Due to the large cross-modality discrepancy between 2D sketches and 3D shapes, retrieving 3D shapes by sketches is a significantly challenging task. To address this problem, we propose a novel framework to learn a discriminative deep…

The three-dimensional shape and conformation of small-molecule ligands are critical for biomolecular recognition, yet encoding 3D geometry has not improved ligand-based virtual screening approaches. We describe an end-to-end deep learning…

Deep learning in computational biochemistry has traditionally focused on molecular graphs neural representations; however, recent advances in language models highlight how much scientific knowledge is encoded in text. To bridge these two…

We introduce OpenShape, a method for learning multi-modal joint representations of text, image, and point clouds. We adopt the commonly used multi-modal contrastive learning framework for representation alignment, but with a specific focus…

Self-supervised learning (especially contrastive learning) methods on heterogeneous graphs can effectively get rid of the dependence on supervisory data. Meanwhile, most existing representation learning methods embed the heterogeneous…

Human skeleton point clouds are commonly used to automatically classify and predict the behaviour of others. In this paper, we use a contrastive self-supervised learning method, SimCLR, to learn representations that capture the semantics of…

We present a collaborative learning method called Mutual Contrastive Learning (MCL) for general visual representation learning. The core idea of MCL is to perform mutual interaction and transfer of contrastive distributions among a cohort…

Graph Contrastive Learning (GCL) seeks to learn nodal or graph representations that contain maximal consistent information from graph-structured data. While node-level contrasting modes are dominating, some efforts commence to explore…

Text-to-shape retrieval is an increasingly relevant problem with the growth of 3D shape data. Recent work on contrastive losses for learning joint embeddings over multimodal data has been successful at tasks such as retrieval and…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Galaxy morphology reflects structural properties which contribute to understand the formation and evolution of galaxies. Deep convolutional networks have proven to be very successful in learning hidden features that allow for unprecedented…

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By…

Multifold observations are common for different data modalities, e.g., a 3D shape can be represented by multi-view images and an image can be described with different captions. Existing cross-modal contrastive representation learning…

Predictive coding theories suggest that the brain learns by predicting observations at various levels of abstraction. One of the most basic prediction tasks is view prediction: how would a given scene look from an alternative viewpoint?…

To equip artificial intelligence with a comprehensive understanding towards a temporal world, video and 4D panoptic scene graph generation abstracts visual data into nodes to represent entities and edges to capture temporal relations.…

Self-supervised visual representation learning aims to learn useful representations without relying on human annotations. Joint embedding approach bases on maximizing the agreement between embedding vectors from different views of the same…

Graph matching aims to establish correspondences between vertices of graphs such that both the node and edge attributes agree. Various learning-based methods were recently proposed for finding correspondences between image key points based…