相关论文: E2Former: An Efficient and Equivariant Transformer…

Rotation equivariant graph neural networks, i.e. networks designed to guarantee certain geometric relations between their inputs and outputs, yield state of the art performance on spatial deep learning tasks. They exhibit high data…

Despite recent advancement in 3D molecule conformation generation driven by diffusion models, its high computational cost in iterative diffusion/denoising process limits its application. In this paper, an equivariant consistency model…

Transformer models have demonstrated remarkable success in many domains such as natural language processing (NLP) and computer vision. With the growing interest in transformer-based architectures, they are now utilized for gesture…

Graph transformers (GTs) have emerged as a promising architecture that is theoretically more expressive than message-passing graph neural networks (GNNs). However, typical GT models have at least quadratic complexity and thus cannot scale…

Quantum Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack…

Graph learning architectures based on the k-dimensional Weisfeiler-Leman (k-WL) hierarchy offer a theoretically well-understood expressive power. However, such architectures often fail to deliver solid predictive performance on real-world…

Real-world data generation often involves complex inter-dependencies among instances, violating the IID-data hypothesis of standard learning paradigms and posing a challenge for uncovering the geometric structures for learning desired…

We propose Styleformer, which is a style-based generator for GAN architecture, but a convolution-free transformer-based generator. In our paper, we explain how a transformer can generate high-quality images, overcoming the disadvantage that…

Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general particles. Equivariant graph neural networks are a standard…

Structure-informed protein representation learning is essential for effective protein function annotation and \textit{de novo} design. However, the presence of inherent noise in both crystal and AlphaFold-predicted structures poses…

Transformers achieve remarkable performance in several tasks but due to their quadratic complexity, with respect to the input's length, they are prohibitively slow for very long sequences. To address this limitation, we express the…

Graph Convolutional Networks (GCNs) have been widely studied. The core of GCNs is the definition of convolution operators on graphs. However, existing Graph Convolution (GC) operators are mainly defined on adjacency matrix and node features…

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant…

Recent development of deep neural networks (DNNs) for tabular learning has largely benefited from the capability of DNNs for automatic feature interaction. However, the heterogeneity nature of tabular features makes such features relatively…

The convolutional layers of standard convolutional neural networks (CNNs) are equivariant to translation. However, the convolution and fully-connected layers are not equivariant or invariant to other affine geometric transformations.…

Many problems across computer vision and the natural sciences require the analysis of spherical data, for which representations may be learned efficiently by encoding equivariance to rotational symmetries. We present a generalized spherical…

With the growth of data from new radio telescope facilities, machine-learning approaches to the morphological classification of radio galaxies are increasingly being utilised. However, while widely employed deep-learning models using…

Protein complexes are macromolecules essential to the functioning and well-being of all living organisms. As the structure of a protein complex, in particular its region of interaction between multiple protein subunits (i.e., chains), has a…

Convolution neural networks (CNNs) have succeeded in compressive image sensing. However, due to the inductive bias of locality and weight sharing, the convolution operations demonstrate the intrinsic limitations in modeling the long-range…

Hybrid vision architectures combining Transformers and CNNs have significantly advanced image classification, but they usually do so at significant computational cost. We introduce EVCC (Enhanced Vision Transformer-ConvNeXt-CoAtNet), a…