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The design and development of effective drug formulations is a critical process in pharmaceutical research, particularly for small molecule active pharmaceutical ingredients. This paper introduces a novel agentic preformulation pathway…

Chemical Physics · Physics 2025-03-24 Julius Lange , Leonid Komissarov , Nicole Wyttenbach , Andrea Anelli

Transformers have revolutionized AI in natural language processing and computer vision, but their large computation and memory demands pose major challenges for hardware acceleration. In practice, end-to-end throughput is often limited by…

Hardware Architecture · Computer Science 2026-03-20 Qunyou Liu , Marina Zapater , David Atienza

The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by…

Development of scientific software involves tradeoffs between ease of use, generality, and performance. We describe the design of a general hyperbolic PDE solver that can be operated with the convenience of MATLAB yet achieves efficiency…

Modules for Experiments in Stellar Astrophysics (MESA; (Paxton2011, 2013, 2015, 2018, 2019, Jermyn 2023) is a widely used open-source software for modelling stellar evolution. In many studies, the computational grids covers thousands of…

Instrumentation and Methods for Astrophysics · Physics 2025-09-12 D. Tarczay-Nehéz

EXPODE is a MATLAB toolbox for exponential time integration. It supports exponential Runge-Kutta- and Rosenbrock-methods, linearized and non-linearized multistep-methods and the EXP4. We support evaluation of the arising matrix functions…

Numerical Analysis · Mathematics 2011-12-09 Georg Jansing

Machine learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular…

Materials Science · Physics 2021-08-17 Michael S. Chen , Tobias Morawietz , Hideki Mori , Thomas E. Markland , Nongnuch Artrith

Need for the efficient processing of neural networks has given rise to the development of hardware accelerators. The increased adoption of specialized hardware has highlighted the need for more agile design flows for hardware-software…

In this paper, we propose TAPA, an end-to-end framework that compiles a C++ task-parallel dataflow program into a high-frequency FPGA accelerator. Compared to existing solutions, TAPA has two major advantages. First, TAPA provides a set of…

Hardware Architecture · Computer Science 2024-10-18 Licheng Guo , Yuze Chi , Jason Lau , Linghao Song , Xingyu Tian , Moazin Khatti , Weikang Qiao , Jie Wang , Ecenur Ustun , Zhenman Fang , Zhiru Zhang , Jason Cong

Particle accelerator beamline optimization is a high-dimensional control problem traditionally requiring significant expert intervention. We present RLABC (Reinforcement Learning for Accelerator Beamline Control), an open-source Python…

Machine Learning · Computer Science 2026-04-22 Anwar Ibrahim , Fedor Ratnikov , Maxim Kaledin , Alexey Petrenko , Denis Derkach

In October 2000, the third PCaPAC (PCs and Particle Accelerator Controls) workshop took place at DESY. This paper presents a summary of the workshop. The workshop reviewed existing and new PC-based accelerator control systems, from…

High Energy Physics - Phenomenology · Physics 2007-05-23 R. Bacher

Increasing demands for computing power also propel the need for energy-efficient SoC accelerator architectures. One class for such accelerators are so-called processor arrays, which typically integrate a two-dimensional mesh of…

Hardware Architecture · Computer Science 2025-02-28 Dominik Walter , Marita Halm , Daniel Seidel , Indrayudh Ghosh , Christian Heidorn , Frank Hannig , Jürgen Teich

One of the most robust methods, demonstrated up to date, of accelerating electron beams by laser-plasma sources is the utilization of plasma channels generated by the capillary discharges. These channels, i.e., plasma columns with a minimum…

In this paper, we use PIC code Vorpal to do the extensive simulation about the laser plasma accelerator in the linear, quasilinear and nonlinear regime respectively. We design the ~100 MeV or so laser plasma accelerator ( LPA ) via Vorpal…

Accelerator Physics · Physics 2015-01-06 Xiongwei Zhu

McSAS3 is the refactored successor to the original McSAS Monte Carlo small-angle scattering analysis software. It is intended to be integrated in automated data processing pipelines, but can also be used to process individual (batches of)…

Data Analysis, Statistics and Probability · Physics 2026-01-27 Brian Richard Pauw , Ingo Breßler

This paper presents a new Matlab toolbox, aimed at facilitating the use of polynomial optimization for stability analysis of nonlinear systems. In the past decade several decisive contributions made it possible to recast this type of…

Optimization and Control · Mathematics 2024-04-03 Stéphane Drobot , Matteo Tacchi , Carmen Cardozo , Colin N. Jones

This note briefly introduces the computed torque control method for trajectory tracking. The method is applicable to fully actuated robots, i.e, those whose inverse dynamics can be solved for any feasible acceleration. This includes many…

Robotics · Computer Science 2023-04-27 Lluís Ros

We introduce ABEL, the Adaptable Beginning-to-End Linac simulation framework developed for agile design studies of plasma-based accelerators and colliders. ABEL's modular architecture allows users to simulate particle acceleration across…

Accelerator Physics · Physics 2025-07-09 J. B. B. Chen , E. Adli , P. Drobniak , O. G. Finnerud , E. Hørlyk , D. Kalvik , C. A. Lindstrøm , F. Peña , K. Sjobak

We present an NS-2 module, Physical Channel Access (PCA), to simulate different access methods on a link shared with Multi-Frequency Time Division Multiple Access (MF-TDMA). This tech- nique is widely used in various network technologies,…

Networking and Internet Architecture · Computer Science 2013-03-20 Nicolas Kuhn , Olivier Mehani , Huyen-Chi Bui , Jerome Lacan , Jose Radzik , Emmanuel Lochin

This paper presents a scheme for efficient channel usage between simulator and accelerator where the accelerator models some RTL sub-blocks in the accelerator-based hardware/software co-simulation while the simulator runs transaction-level…

Performance · Computer Science 2011-11-09 Jae-Gon Lee , Moo-Kyoung Chung , Ki-Yong Ahn , Sang-Heon Lee , Chong-Min Kyung
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