相关论文: 3D Interaction Geometric Pre-training for Molecula…

Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this…

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…

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge…

This paper presents a deep relational metric learning (DRML) framework for image clustering and retrieval. Most existing deep metric learning methods learn an embedding space with a general objective of increasing interclass distances and…

Large-scale pre-trained Vision-Language Models (VLMs) have significantly advanced transfer learning across diverse tasks. However, adapting these models with limited few-shot data often leads to overfitting, undermining their ability to…

Recent advancements in multi-modal pre-training for 3D point clouds have demonstrated promising results by aligning heterogeneous features across 3D shapes and their corresponding 2D images and language descriptions. However, current…

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…

Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several drawbacks including lack of modeling important molecular…

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric…

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling…

Learning-based simulators show great potential for simulating particle dynamics when 3D groundtruth is available, but per-particle correspondences are not always accessible. The development of neural rendering presents a new solution to…

Molecular dynamics (MD) simulations are a crucial computational tool for researchers to understand and engineer molecular structure and function in areas such as drug discovery, protein engineering, and material design. Despite their…

Automating molecular design using deep reinforcement learning (RL) has the potential to greatly accelerate the search for novel materials. Despite recent progress on leveraging graph representations to design molecules, such methods are…

Graph neural networks have become a powerful framework for learning complex structure-property relationships and fast screening of chemical compounds. Recently proposed methods have demonstrated that using 3D geometry information of the…

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 advances in scene understanding have leveraged multimodal large language models (MLLMs) for 3D reasoning by capitalizing on their strong 2D pretraining. However, the lack of explicit 3D data during MLLM pretraining limits 3D…

Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, the large feasible model space of MRL poses significant…

Recent developments in Multimodal Large Language Models (MLLMs) have significantly improved Vision-Language (VL) reasoning in 2D domains. However, extending these capabilities to 3D scene understanding remains a major challenge. Existing 3D…

Deep reinforcement learning (DRL) has been widely applied in autonomous exploration and mapping tasks, but often struggles with the challenges of sampling efficiency, poor adaptability to unknown map sizes, and slow simulation speed. To…

Recently, collaborative robots have begun to train humans to achieve complex tasks, and the mutual information exchange between them can lead to successful robot-human collaborations. In this paper we demonstrate the application and…