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Artificial intelligence holds promise to improve materials discovery. GFlowNets are an emerging deep learning algorithm with many applications in AI-assisted discovery. By using GFlowNets, we generate porous reticular materials, such as…

Computational Engineering, Finance, and Science · Computer Science 2024-09-20 Flaviu Cipcigan , Jonathan Booth , Rodrigo Neumann Barros Ferreira , Carine Ribeiro dos Santos , Mathias Steiner

Sparse convolution plays a pivotal role in emerging workloads, including point cloud processing in AR/VR, autonomous driving, and graph understanding in recommendation systems. Since the computation pattern is sparse and irregular,…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-11-23 Haotian Tang , Shang Yang , Zhijian Liu , Ke Hong , Zhongming Yu , Xiuyu Li , Guohao Dai , Yu Wang , Song Han

"PyTorch, Explain!" is a Python module integrating a variety of state-of-the-art approaches to provide logic explanations from neural networks. This package focuses on bringing these methods to non-specialists. It has minimal dependencies…

Machine Learning · Computer Science 2021-07-26 Pietro Barbiero , Gabriele Ciravegna , Dobrik Georgiev , Franscesco Giannini

Recent research into solving vehicle routing problems (VRPs) has gained significant traction, particularly through the application of deep (reinforcement) learning for end-to-end solution construction. However, many current…

Machine Learning · Computer Science 2025-03-05 Ni Zhang , Jingfeng Yang , Zhiguang Cao , Xu Chi

Existing GPU libraries often struggle to fully exploit the parallel resources and on-chip memory (SRAM) of GPUs when chaining multiple GPU functions as individual kernels. While Kernel Fusion (KF) techniques like Horizontal Fusion (HF) and…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-09-09 Oscar Amoros , Albert Andaluz , Johnny Nunez , Antonio J. Pena

This work applies Generative Flow Networks (GFlowNets) to three graph optimization problems: the Traveling Salesperson Problem, Minimum Spanning Tree, and Shortest Path. GFlowNets are generative models that learn to sample solutions…

Artificial Intelligence · Computer Science 2025-10-28 Mark Phillip Matovic

The rise of neural network-based machine learning ushered in high-level libraries, including TensorFlow and PyTorch, to support their functionality. Computational fluid dynamics (CFD) researchers have benefited from this trend and produced…

Fluid Dynamics · Physics 2024-01-19 Ajay Bati , Spencer H. Bryngelson

Foundational language models show a remarkable ability to learn new concepts during inference via context data. However, similar work for images lag behind. To address this challenge, we introduce FLoWN, a flow matching model that learns to…

Machine Learning · Computer Science 2025-04-22 Daniel Saragih , Deyu Cao , Tejas Balaji , Ashwin Santhosh

Accurate and efficient power flow (PF) analysis is crucial in modern electrical networks' operation and planning. Therefore, there is a need for scalable algorithms that can provide accurate and fast solutions for both small and large scale…

Machine Learning · Computer Science 2024-02-14 Nan Lin , Stavros Orfanoudakis , Nathan Ordonez Cardenas , Juan S. Giraldo , Pedro P. Vergara

Deep learning has enabled major advances in the fields of computer vision, natural language processing, and multimedia among many others. Developing a deep learning system is arduous and complex, as it involves constructing neural network…

Machine Learning · Computer Science 2017-08-04 Hao Dong , Akara Supratak , Luo Mai , Fangde Liu , Axel Oehmichen , Simiao Yu , Yike Guo

We present PyFCG, an open source software library that ports Fluid Construction Grammar (FCG) to the Python programming language. PyFCG enables its users to seamlessly integrate FCG functionality into Python programs, and to use FCG in…

Computation and Language · Computer Science 2025-05-20 Paul Van Eecke , Katrien Beuls

In recent years, tree tensor network methods have proven capable of simulating quantum many-body and other high-dimensional systems. This work is a user guide to our Python library PyTreeNet. It includes code examples and exercises to…

Quantum Physics · Physics 2024-07-19 Richard M. Milbradt , Qunsheng Huang , Christian B. Mendl

TensorX is a Python library for prototyping, design, and deployment of complex neural network models in TensorFlow. A special emphasis is put on ease of use, performance, and API consistency. It aims to make available high-level components…

Machine Learning · Computer Science 2021-01-05 Davide Nunes , Luis Antunes

Mathematical reasoning problems are among the most challenging, as they typically require an understanding of fundamental laws to solve. The laws are universal, but the derivation of the final answer changes depending on how a problem is…

Machine Learning · Computer Science 2024-10-29 Ryoichi Takase , Masaya Tsunokake , Yuta Tsuchiya , Shota Inuzuka

gsplat is an open-source library designed for training and developing Gaussian Splatting methods. It features a front-end with Python bindings compatible with the PyTorch library and a back-end with highly optimized CUDA kernels. gsplat…

Computer Vision and Pattern Recognition · Computer Science 2024-09-12 Vickie Ye , Ruilong Li , Justin Kerr , Matias Turkulainen , Brent Yi , Zhuoyang Pan , Otto Seiskari , Jianbo Ye , Jeffrey Hu , Matthew Tancik , Angjoo Kanazawa

We introduce PyTorch Geometric, a library for deep learning on irregularly structured input data such as graphs, point clouds and manifolds, built upon PyTorch. In addition to general graph data structures and processing methods, it…

Machine Learning · Computer Science 2019-04-26 Matthias Fey , Jan Eric Lenssen

Educational resource understanding is vital to online learning platforms, which have demonstrated growing applications recently. However, researchers and developers always struggle with using existing general natural language toolkits or…

Computation and Language · Computer Science 2024-06-05 Zhenya Huang , Yuting Ning , Longhu Qin , Shiwei Tong , Shangzi Xue , Tong Xiao , Xin Lin , Jiayu Liu , Qi Liu , Enhong Chen , Shijing Wang

Linear recurrent neural networks (LRNNs) provide a structured approach to sequence modeling that bridges classical linear dynamical systems and modern deep learning, offering both expressive power and theoretical guarantees on stability and…

Networks are ubiquitous in many real-world applications (e.g., social networks encoding trust/distrust relationships, correlation networks arising from time series data). While many networks are signed or directed, or both, there is a lack…

Machine Learning · Computer Science 2023-12-04 Yixuan He , Xitong Zhang , Junjie Huang , Benedek Rozemberczki , Mihai Cucuringu , Gesine Reinert

This paper introduces Inferno, a software library built on top of PyTorch that is designed to meet distinctive challenges of using spiking neural networks (SNNs) for machine learning tasks. We describe the architecture of Inferno and key…

Neural and Evolutionary Computing · Computer Science 2024-09-19 Marissa Dominijanni