相关论文: A Self-Attention Ansatz for Ab-initio Quantum Chem…

Accurate prediction of cancer type and primary tumor site is critical for effective diagnosis, personalized treatment, and improved outcomes. Traditional models struggle with the complexity of genomic and clinical data, but quantum…

Spiking Neural Networks (SNNs) have been recently integrated into Transformer architectures due to their potential to reduce computational demands and to improve power efficiency. Yet, the implementation of the attention mechanism using…

In recent years, self-attention has become the dominant paradigm for sequence modeling in a variety of domains. However, in domains with very long sequence lengths the $\mathcal{O}(T^2)$ memory and $\mathcal{O}(T^2 H)$ compute costs can…

Spectral Graph Neural Networks have demonstrated superior performance in graph representation learning. However, many current methods focus on employing shared polynomial coefficients for all nodes, i.e., learning node-unified filters,…

Transformers have achieved widespread success in computer vision. At their heart, there is a Self-Attention (SA) mechanism, an inductive bias that associates each token in the input with every other token through a weighted basis. The…

In the Transformer model, "self-attention" combines information from attended embeddings into the representation of the focal embedding in the next layer. Thus, across layers of the Transformer, information originating from different tokens…

In pursuit of faster computation, Efficient Transformers demonstrate an impressive variety of approaches -- models attaining sub-quadratic attention complexity can utilize a notion of sparsity or a low-rank approximation of inputs to reduce…

Attention-based Transformers have demonstrated strong adaptability across a wide range of tasks and have become the backbone of modern Large Language Models (LLMs). However, their underlying mechanisms remain open for further exploration.…

Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schr\"{o}dinger equation (SE) by integrating various neural network (NN)-based wavefunction ansatzes with variational Monte Carlo methods.…

Quantum convolutional neural networks (QCNNs) have gathered attention as one of the most promising algorithms for quantum machine learning. Reduction in the cost of training as well as improvement in performance is required for practical…

In this work, we propose a technique for the use of fermionic neural networks (FermiNets) with the Slater exponential Ansatz for electron-nuclear and electron-electron distances, which provides faster convergence of target ground-state…

Transformer models have achieved remarkable results in a wide range of applications. However, their scalability is hampered by the quadratic time and memory complexity of the self-attention mechanism concerning the sequence length. This…

Recently, Transformers have shown promising performance in various vision tasks. To reduce the quadratic computation complexity caused by the global self-attention, various methods constrain the range of attention within a local region to…

State-of-the-art transformer models use pairwise dot-product based self-attention, which comes at a computational cost quadratic in the input sequence length. In this paper, we investigate the global structure of attention scores computed…

Recent advances in Transformer-based Neural Operators have enabled significant progress in data-driven solvers for Partial Differential Equations (PDEs). Most current research has focused on reducing the quadratic complexity of attention to…

Accurate atomistic biomolecular simulations are vital for disease mechanism understanding, drug discovery, and biomaterial design, but existing simulation methods exhibit significant limitations. Classical force fields are efficient but…

Deep learning employs multi-layer neural networks trained via the backpropagation algorithm. This approach has achieved success across many domains and relies on adaptive gradient methods such as the Adam optimizer. Sequence modeling…

Transformers have revolutionized deep learning in numerous fields, including natural language processing, computer vision, and audio processing. Their strength lies in their attention mechanism, which allows for the discovering of complex…

Modern computational organic chemistry is becoming increasingly data-driven. There remain a large number of important unsolved problems in this area such as product prediction given reactants, drug discovery, and metric-optimized molecule…

The dot product attention mechanism, originally designed for natural language processing tasks, is a cornerstone of modern Transformers. It adeptly captures semantic relationships between word pairs in sentences by computing a similarity…