相关论文: Generalist Equivariant Transformer Towards 3D Mole…

One of the most discussed issues in graph generative modeling is the ordering of the representation. One solution consists of using equivariant generative functions, which ensure the ordering invariance. After having discussed some…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Learning joint embedding space for various modalities is of vital importance for multimodal fusion. Mainstream modality fusion approaches fail to achieve this goal, leaving a modality gap which heavily affects cross-modal fusion. In this…

Multi-label classification aims to recognize multiple objects or attributes from images. However, it is challenging to learn from proper label graphs to effectively characterize such inter-label correlations or dependencies. Current methods…

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…

Our work combines aspects of three promising paradigms in machine learning, namely, attention mechanism, energy-based models, and associative memory. Attention is the power-house driving modern deep learning successes, but it lacks clear…

Discovering gene-disease associations is crucial for understanding disease mechanisms, yet identifying these associations remains challenging due to the time and cost of biological experiments. Computational methods are increasingly vital…

Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited…

We introduce the SE(3)-Transformer, a variant of the self-attention module for 3D point clouds and graphs, which is equivariant under continuous 3D roto-translations. Equivariance is important to ensure stable and predictable performance in…

Many real-world data can be modeled as 3D graphs, but learning representations that incorporates 3D information completely and efficiently is challenging. Existing methods either use partial 3D information, or suffer from excessive…

We propose a general architecture that combines the coefficient learning scheme with a residual operator layer for learning mappings between continuous functions in the 3D Euclidean space. Our proposed model is guaranteed to achieve…

Discovering new materials better suited to specific purposes is an important issue in improving the quality of human life. Here, a neural network that creates molecules that meet some desired conditions based on a deep understanding of…

Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural Networks, has shown promising performance in molecular…

The Transformer is a sequence model that forgoes traditional recurrent architectures in favor of a fully attention-based approach. Besides improving performance, an advantage of using attention is that it can also help to interpret a model…

Large language models have made significant strides in natural language processing, enabling innovative applications in molecular science by processing textual representations of molecules. However, most existing language models cannot…

Several popular approaches to 3D vision tasks process multiple views of the input independently with deep neural networks pre-trained on natural images, achieving view permutation invariance through a single round of pooling over all views.…

Learning a shared policy that guides the locomotion of different agents is of core interest in Reinforcement Learning (RL), which leads to the study of morphology-agnostic RL. However, existing benchmarks are highly restrictive in the…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

In the treatment of complex diseases, treatment regimens using a single drug often yield limited efficacy and can lead to drug resistance. In contrast, combination drug therapies can significantly improve therapeutic outcomes through…

Transformers have recently emerged as powerful neural networks for graph learning, showcasing state-of-the-art performance on several graph property prediction tasks. However, these results have been limited to small-scale graphs, where the…