相关论文: Equivariant Spherical Transformer for Efficient Mo…

Equivariant machine learning is an approach for designing deep learning models that respect the symmetries of the problem, with the aim of reducing model complexity and improving generalization. In this paper, we focus on an extension of…

Electroencephalography(EEG)-basedemotionrecognitionre- mains challenging in cross-subject settings due to severe inter-subject variability. Existing methods mainly learn subject-invariant features, but often under-exploit stimulus-locked…

Geometric graph neural networks (GNNs) that respect E(3) symmetries have achieved strong performance on small molecule modeling, but they face scalability and expressiveness challenges when applied to large biomolecules such as RNA and…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

We introduce the Graded Transformer framework, a new class of sequence models that embeds algebraic inductive biases through grading transformations on vector spaces. Extending Graded Neural Networks (GNNs), we propose two architectures:…

The global attention mechanism is one of the keys to the success of transformer architecture, but it incurs quadratic computational costs in relation to the number of tokens. On the other hand, equivariant models, which leverage the…

Extending the translation equivariance property of convolutional neural networks to larger symmetry groups has been shown to reduce sample complexity and enable more discriminative feature learning. Further, exploiting additional symmetries…

Neuromorphic devices, leveraging novel physical phenomena, offer a promising path toward energy-efficient hardware beyond CMOS technology by emulating brain-inspired computation. However, their progress is often limited to proof-of-concept…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

The accuracy of density functional theory hinges on the approximation of non-local contributions to the exchange-correlation (XC) functional. To date, machine-learned and human-designed approximations suffer from insufficient accuracy,…

Quantum Neural Networks (QNNs) are suggested as one of the quantum algorithms which can be efficiently simulated with a low depth on near-term quantum hardware in the presence of noises. However, their performance highly relies on choosing…

Although spatio-temporal graph neural networks have achieved great empirical success in handling multiple correlated time series, they may be impractical in some real-world scenarios due to a lack of sufficient high-quality training data.…

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)…

Neural networks are emerging as a tool for scalable data-driven simulation of high-dimensional dynamical systems, especially in settings where numerical methods are infeasible or computationally expensive. Notably, it has been shown that…

Steerable models can provide very general and flexible equivariance by formulating equivariance requirements in the language of representation theory and feature fields, which has been recognized to be effective for many vision tasks.…

In this article, we present a new EEG signal classification framework by integrating the complex-valued and real-valued Convolutional Neural Network(CNN) with discrete Fourier transform (DFT). The proposed neural network architecture…

While (message-passing) graph neural networks have clear limitations in approximating permutation-equivariant functions over graphs or general relational data, more expressive, higher-order graph neural networks do not scale to large…

Machine-learning (ML) force fields enable large-scale simulations with near-first-principles accuracy at substantially reduced computational cost. Recent work has extended ML force-field approaches to adiabatic dynamical simulations of…

Recurrent spiking neural networks (RSNNs) hold great potential for advancing artificial general intelligence, as they draw inspiration from the biological nervous system and show promise in modeling complex dynamics. However, the…

Recent advances in Graph Neural Networks (GNNs) have explored the potential of random noise as an input feature to enhance expressivity across diverse tasks. However, naively incorporating noise can degrade performance, while architectures…