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High-dimensional count data arise in applications such as single-cell RNA sequencing and neural spike trains, where mapping between distributions across successive batches or time points form critical components of data analysis. The recent…

Machine Learning · Statistics 2026-05-11 Ganchao Wei , John Pearson

Numerical algorithms and computational tools are instrumental in navigating and addressing complex simulation and data processing tasks. The exponential growth of metadata and parameter-driven simulations has led to an increasing demand for…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-05-02 Pavan L. Veluvali , Jan Heiland , Peter Benner

The development and operation of smart cities relyheavily on large-scale Internet-of-Things (IoT) networks and sensor infrastructures that continuously monitor various aspects of urban environments. These networks generate vast amounts of…

Networking and Internet Architecture · Computer Science 2025-02-10 Hrishikesh Dutta , Roberto Minerva , Maira Alvi , Noel Crespi

Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…

Materials Science · Physics 2026-02-19 Rakshit Kumar Singh , Aryan Amit Barsainyan , Bharath Ramsundar

Conditional flow matching (CFM) stands out as an efficient, simulation-free approach for training flow-based generative models, achieving remarkable performance for data generation. However, CFM is insufficient to ensure accuracy in…

Machine Learning · Computer Science 2026-02-03 Yuhao Huang , Taos Transue , Shih-Hsin Wang , William Feldman , Hong Zhang , Bao Wang

High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…

Fine-tuning flow matching models is a central challenge in settings with limited data, evolving distributions, or strict efficiency demands, where unconstrained fine-tuning can erode the accuracy and efficiency gains learned during…

Machine Learning · Computer Science 2026-02-02 Gudrun Thorkelsdottir , Arindam Banerjee

Density Functional Theory (DFT) is a cornerstone of materials science, yet executing DFT in practice requires coordinating a complex, multi-step workflow. Existing tools and LLM-based solutions automate parts of the steps, but lack support…

One-shot object detection aims at detecting novel objects according to merely one given instance. With extreme data scarcity, current approaches explore various feature fusions to obtain directly transferable meta-knowledge. Yet, their…

Computer Vision and Pattern Recognition · Computer Science 2022-03-22 Yizhou Zhao , Xun Guo , Yan Lu

Models of software systems are used throughout the software development lifecycle. Dataflow diagrams (DFDs), in particular, are well-established resources for security analysis. Many techniques, such as threat modelling, are based on DFDs…

Software Engineering · Computer Science 2024-01-10 Simon Schneider , Nicolás E. Díaz Ferreyra , Pierre-Jean Quéval , Georg Simhandl , Uwe Zdun , Riccardo Scandariato

The rapidly growing demand for high-quality data in Large Language Models (LLMs) has intensified the need for scalable, reliable, and semantically rich data preparation pipelines. However, current practices remain dominated by ad-hoc…

Verifying integrity of software execution in low-end micro-controller units (MCUs) is a well-known open problem. The central challenge is how to securely detect software exploits with minimal overhead, since these MCUs are designed for low…

Cryptography and Security · Computer Science 2021-03-25 Ivan De Oliveira Nunes , Sashidhar Jakkamsetti , Gene Tsudik

For most problems in science and engineering we can obtain data sets that describe the observed system from various perspectives and record the behavior of its individual components. Heterogeneous data sets can be collectively mined by data…

Machine Learning · Computer Science 2015-02-09 Marinka Žitnik , Blaž Zupan

Deep learning models have emerged as a powerful tool for various medical applications. However, their success depends on large, high-quality datasets that are challenging to obtain due to privacy concerns and costly annotation. Generative…

Computer Vision and Pattern Recognition · Computer Science 2025-03-04 Milad Yazdani , Yasamin Medghalchi , Pooria Ashrafian , Ilker Hacihaliloglu , Dena Shahriari

Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…

Flow-matching models have enabled high-quality text-to-speech synthesis, but their iterative sampling process during inference incurs substantial computational cost. Although distillation is widely used to reduce the number of inference…

Sound · Computer Science 2026-02-11 Bin Lin , Peng Yang , Chao Yan , Xiaochen Liu , Wei Wang , Boyong Wu , Pengfei Tan , Xuerui Yang

We introduce $\texttt{PairFlow}$, a lightweight preprocessing step for training Discrete Flow Models (DFMs) to achieve few-step sampling without requiring a pretrained teacher. DFMs have recently emerged as a new class of generative models…

Machine Learning · Computer Science 2026-05-26 Mingue Park , Jisung Hwang , Seungwoo Yoo , Kyeongmin Yeo , Minhyuk Sung

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

Chemical Physics · Physics 2025-09-01 Archith Rayabharam , N. R. Aluru

Flow matching (FM) has shown promising results in data-driven planning. However, it inherently lacks formal guarantees for ensuring state and action constraints, whose satisfaction is a fundamental and crucial requirement for the safety and…

Machine Learning · Computer Science 2025-12-02 Tzu-Yuan Huang , Armin Lederer , Dai-Jie Wu , Xiaobing Dai , Sihua Zhang , Stefan Sosnowski , Shao-Hua Sun , Sandra Hirche

We present DataFlow, a computational framework for building, testing, and deploying high-performance machine learning systems on unbounded time-series data. Traditional data science workflows assume finite datasets and require substantial…

Machine Learning · Computer Science 2026-01-01 Giacinto Paolo Saggese , Paul Smith