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Graph foundation models have demonstrated remarkable adaptability across diverse downstream tasks through large-scale pretraining on graphs. However, existing implementations of the backbone model, graph transformers, are typically limited…

In this paper we focus on the integration of high-performance numerical libraries in ab initio codes and the portability of performance and scalability. The target of our work is FLEUR, a software for electronic structure calculations…

Discrete Fourier transforms~(DFTs) over finite fields have widespread applications in error correction coding. Hence, reducing the computational complexities of DFTs is of great significance, especially for long DFTs as increasingly longer…

This paper presents an open-source neural machine translation toolkit named CytonMT (https://github.com/arthurxlw/cytonMt). The toolkit is built from scratch only using C++ and NVIDIA's GPU-accelerated libraries. The toolkit features…

Convolutional networks are one of the most widely employed architectures in computer vision and machine learning. In order to leverage their ability to learn complex functions, large amounts of data are required for training. Training a…

Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulations. However, it can be thousands of times more expensive than…

The graph fractional Fourier transform (GFRFT) for unitary graph Fourier transform (GFT) matrices can be interpreted through the scalar function $e^{j\alpha\theta}$ on the unit circle. Under the principal branch, its Fourier-series…

We present a parallel FFT algorithm for SIMD systems following the `Transpose Algorithm' approach. The method is based on the assignment of the data field onto a 1-dimensional ring of systolic cells. The systolic array can be universally…

In this paper, a new fast and low complexity transform is introduced for orthogonal frequency division multiplexing (OFDM) wireless systems. The new transform combines the effects of fast complex-Walsh-Hadamard transform (CHT) and the fast…

Large deep learning models have demonstrated strong ability to solve many tasks across a wide range of applications. Those large models typically require training and inference to be distributed. Tensor parallelism is a common technique…

It has been widely accepted that Graphics Processing Units (GPU) is one of promising schemes for encryption acceleration, in particular, the support of complex mathematical calculations such as integer and logical operations makes the…

Matrix factorization (MF) discovers latent features from observations, which has shown great promises in the fields of collaborative filtering, data compression, feature extraction, word embedding, etc. While many problem-specific…

There is an ongoing effort to develop tools that apply distributed computational resources to tackle large problems or reduce the time to solve them. In this context, the Alternating Direction Method of Multipliers (ADMM) arises as a method…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

We set new speed records for multiplying long polynomials over finite fields of characteristic two. Our multiplication algorithm is based on an additive FFT (Fast Fourier Transform) by Lin, Chung, and Huang in 2014 comparing to previously…

We present ATC, a C++ library for advanced Tucker-based lossy compression of dense multidimensional numerical data in a shared-memory parallel setting, based on the sequentially truncated higher-order singular value decomposition (ST-HOSVD)…

Fast Fourier Transform (FFT) libraries are widely used for evaluating discrete convolutions. Most FFT implementations follow some variant of the Cooley-Tukey framework, in which the transform is decomposed into butterfly operations and…

The fundamentals of Fourier Transform are presented, with analytical solutions derived for Continuous Fourier Transform (CFT) of truncated signals, to benchmark against Fast Fourier Transform (FFT). Certain artifacts from FFT were…

We present the parallel particle filtering (PPF) software library, which enables hybrid shared-memory/distributed-memory parallelization of particle filtering (PF) algorithms combining the Message Passing Interface (MPI) with multithreading…

Many of the most performant deep learning models today in fields like language and image understanding are fine-tuned models that contain billions of parameters. In anticipation of workloads that involve serving many of such large models to…