相关论文: Coordinating Cross-modal Distillation for Molecula…

Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property prediction. Here, we propose a new contrastive-learning procedure for graph neural…

Recent advances in large language models (LLMs) have led to models that tackle diverse molecular tasks, such as chemical reaction prediction and molecular property prediction. Large-scale molecular instruction-tuning datasets have enabled…

Cross-graph Relational Learning (CGRL) refers to the problem of predicting the strengths or labels of multi-relational tuples of heterogeneous object types, through the joint inference over multiple graphs which specify the internal…

Knowledge distillation is an effective method for model compression. However, it is still a challenging topic to apply knowledge distillation to detection tasks. There are two key points resulting in poor distillation performance for…

Distillation transfers knowledge from a large model trained on broad data to a smaller, more efficient model suitable for deployment. In structured prediction settings, prior knowledge about the task can guide the choice of a target…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

Molecular representation learning (MRL) is a powerful tool for bridging the gap between machine learning and chemical sciences, as it converts molecules into numerical representations while preserving their chemical features. These encoded…

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by…

Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of machine learning models, CAMD score functions may be replaced…

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,…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and material design. While early MPR methods relied on 1D sequences…

Graph Neural Networks (GNNs) are the currently most effective methods for predicting molecular properties but there remains a need for more accurate models. GNN accuracy can be improved by increasing the model complexity but this also…

Despite significant progress in 3D object detection, point clouds remain challenging due to sparse data, incomplete structures, and limited semantic information. Capturing contextual relationships between distant objects presents additional…

Place recognition is crucial for loop closure detection and global localization in robotics. Although mainstream algorithms typically rely on cameras and LiDAR, these sensors are susceptible to adverse weather conditions. Fortunately, the…

The scarcity of large-scale 3D-text paired data poses a great challenge on open vocabulary 3D scene understanding, and hence it is popular to leverage internet-scale 2D data and transfer their open vocabulary capabilities to 3D models…

Molecular representation learning is crucial for the problem of molecular property prediction, where graph neural networks (GNNs) serve as an effective solution due to their structure modeling capabilities. Since labeled data is often…

Most machine learning models for molecular property prediction rely on a single molecular representation (either a sequence, a graph, or a 3D structure) and treat molecular geometry as static. We present MolFM-Lite, a multi-modal model that…

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

Every molecule ever synthesised can be drawn as a 2D skeletal diagram, yet in modern property prediction this universally available representation has received less focus in favour of molecular graphs, 3D conformers, or billion-parameter…