相关论文: KinetiX: A performance portable code generator for…
A commonly occurring computation idiom in neural networks is to perform some pointwise operations on the result of a matrix multiplication. Such a sequence of operations is typically represented as a computation graph in deep learning…
We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five task families, covering reaction rebalancing, atom-to-atom…
Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be…
We present results from a new Kinetic-Equilibrium Prediction (KEP) workflow and shot preparation for full TCV discharges, by coupling predict-first RAPTOR transport simulations with FBT inverse equilibrium calculations. RAPTOR is a 1.5D…
A finite-difference Micromagnetic simulation code written in MATLAB is presented with Graphics Processing Unit (GPU) acceleration. The high performance of Graphics Processing Unit (GPU) is demonstrated compared to a typical Central…
The hardware diversity in leadership-class computing facilities, alongside the immense performance boosts from today's GPUs when computing in lower precision, incentivizes scientific HPC workflows to adopt mixed-precision algorithms and…
One of the most promising paths towards large scale fault tolerant quantum computation is the use of quantum error correcting stabilizer codes. Just like every other quantum circuit, these codes must be compiled to hardware in a way to…
The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the code is based on the theoretical…
Software optimization refines programs for resource efficiency while preserving functionality. Traditionally, it is a process done by developers and compilers. This paper introduces a third option, automated optimization at the source code…
Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, ByteQC, a fully-functional and efficient package for…
Generating high-performance CUDA kernels remains challenging due to the need to navigate a combinatorial space of low-level transformations under noisy and expensive hardware feedback. Although large language models can synthesize…
Current AI code generation systems suffer from significant latency bottlenecks due to CPU-GPU data transfers during compilation, execution, and testing phases. We establish theoretical foundations for three complementary approaches to…
We show in this work that memory intensive computations can result in severe performance problems due to off-chip memory access and CPU-GPU context switch overheads in a wide range of deep learning models. For this problem, current…
The field of plasma physics heavily relies on simulations to model various phenomena, such as instabilities, turbulence, and nonlinear behaviors that would otherwise be difficult to study from a purely theoretical approach. Simulations are…
Optimizing deep learning models is generally performed in two steps: (i) high-level graph optimizations such as kernel fusion and (ii) low level kernel optimizations such as those found in vendor libraries. This approach often leaves…
Probabilistic reasoning is an essential tool for robust decision-making systems because of its ability to explicitly handle real-world uncertainty, constraints and causal relations. Consequently, researchers are developing hybrid models by…
Quantum computers are becoming practical for computing numerous applications. However, simulating quantum computing on classical computers is still demanding yet useful because current quantum computers are limited because of computer…
As computing system become more complex, it is becoming harder for programmers to keep their codes optimized as the hardware gets updated. Autotuners try to alleviate this by hiding as many architecture-based optimization details as…
We present the extension of the Tinker-HP package (Lagard\`ere et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields.…
In this paper we present KiT-RT (Kinetic Transport Solver for Radiation Therapy), an open-source C++ based framework for solving kinetic equations in radiation therapy applications. The aim of this code framework is to provide a collection…