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In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making…

Machine Learning · Computer Science 2026-04-15 Ziqing Wang , Yibo Wen , Abhishek Pandy , Han Liu , Kaize Ding

Hardware-based malware detectors (HMDs) are a key emerging technology to build trustworthy computing platforms, especially mobile platforms. Quantifying the efficacy of HMDs against malicious adversaries is thus an important problem. The…

Cryptography and Security · Computer Science 2016-03-14 Mikhail Kazdagli , Ling Huang , Vijay Reddi , Mohit Tiwari

Recent advancements in particle physics demand pixel detectors that can withstand increased luminosity in the future collider experiments. In response, MALTA, a novel monolithic active pixel detector, has been developed with a cutting-edge…

Instrumentation and Detectors · Physics 2025-02-05 Anusree Vijay , Prafulla Kumar Behera , Theertha Chembakan , Ganapati Dash

Index modulation (IM) reduces the power consumption and hardware cost of the multiple-input multiple-output (MIMO) system by activating part of the antennas for data transmission. However, IM significantly increases the complexity of the…

Information Theory · Computer Science 2021-12-03 Chenwu Zhang , Hancheng Lu , Jinxue Liu

Parameter-efficient fine-tuning (PEFT) is essential for reducing the computational overhead of large language models (LLMs). Low-rank family adapters are commonly used to control the parameter size efficiently while maintaining the…

The orbifolder is a program developed in C++ that computes and analyzes the low-energy effective theory of heterotic orbifold compactifications. The program includes routines to compute the massless spectrum, to identify the allowed…

High Energy Physics - Theory · Physics 2015-05-30 Hans Peter Nilles , Saul Ramos-Sanchez , Patrick K. S. Vaudrevange , Akin Wingerter

A key hurdle is demonstrating compute resource capability with limited benchmarks. We propose workflow templates as a solution, offering adaptable designs for specific scientific applications. Our paper identifies common usage patterns for…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-07-31 Gregor von Laszewski , Wesley Brewer , Sean R. Wilkinson , Andrew Shao , J. P. Fleischer , Harshad Pitkar , Christine R. Kirkpatrick , Geoffrey C. Fox

This paper presents a modular, extensible and highly efficient open source framework for registration based tracking called Modular Tracking Framework (MTF). Targeted at robotics applications, it is implemented entirely in C++ and designed…

Computer Vision and Pattern Recognition · Computer Science 2018-05-21 Abhineet Singh , Martin Jagersand

Machine learning (ML) methods have proved to be a very successful tool in physical sciences, especially when applied to experimental data analysis. Artificial intelligence is particularly good at recognizing patterns in high dimensional…

Materials Science · Physics 2022-08-19 T. Tula , G. Möller , J. Quintanilla , S. R. Giblin , A. D. Hillier , E. E. McCabe , S. Ramos , D. S. Barker , S. Gibson

We present Kofola, an efficient tool for complementation and inclusion checking of B\"uchi automata, two central tasks in automata-theoretic verification with applications in model checking, monitoring, and theorem proving. Kofola…

Logic in Computer Science · Computer Science 2026-05-18 Ondrej Alexaj , Vojtěch Havlena , Lukáš Holík , Ondřej Lengál , Yong Li , Nicolas Mazzocchi

Modelling of multivariate densities is a core component in many signal processing, pattern recognition and machine learning applications. The modelling is often done via Gaussian mixture models (GMMs), which use computationally expensive…

Mathematical Software · Computer Science 2018-05-10 Conrad Sanderson , Ryan Curtin

Achieving self-evolution in intelligent agents requires the continual accumulation of new knowledge across changing task sequences without forgetting previously acquired abilities. Existing approaches either internalize knowledge by…

Machine Learning · Computer Science 2026-05-22 Dianzhi Yu , Vireo Zhang , Hongru Wang , Yanyu Chen , Minda Hu , Wanghan Xu , Siki Chen , Philip Torr , Zhenfei Yin , Irwin King

The Discrete Element Method is widely employed for simulating granular flows, but conventional integration techniques may produce unphysical results for simulations with static friction when particle size ratios exceed $R \approx 3$. These…

Computational Physics · Physics 2025-09-16 Dhairya R. Vyas , Julio M. Ottino , Richard M. Lueptow , Paul B. Umbanhowar

Scientific data visualization plays a crucial role in research by enabling the direct display of complex information and assisting researchers in identifying implicit patterns. Despite its importance, the use of Large Language Models (LLMs)…

Computation and Language · Computer Science 2024-03-20 Zhiyu Yang , Zihan Zhou , Shuo Wang , Xin Cong , Xu Han , Yukun Yan , Zhenghao Liu , Zhixing Tan , Pengyuan Liu , Dong Yu , Zhiyuan Liu , Xiaodong Shi , Maosong Sun

Magrathea is an open-source C++ code for modeling the internal structure of differentiated planets. The initial release, Huang et al. (2022), introduced the base solver, a modular framework for defining equations of state (EOSs) used within…

Instrumentation and Methods for Astrophysics · Physics 2025-10-31 David R. Rice , Chenliang Huang , Robert Royer , Mangesh Daspute , Krishang Mittal , Baptiste Journaux , Jason H. Steffen , Allona Vazan

LLM-based reasoning models have enabled the development of agentic systems that act as co-scientists, assisting in multi-step scientific analysis. However, evaluating these systems is challenging, as it requires realistic, end-to-end…

Machine Learning · Computer Science 2026-02-24 Siba Smarak Panigrahi , Jovana Videnović , Maria Brbić

In this paper, we develop a high-order adaptive virtual element method (VEM) to simulate the self-consistent field theory (SCFT) model in arbitrary domains. The VEM is very flexible in handling general polygon elements and can treat hanging…

Numerical Analysis · Mathematics 2021-06-15 Huayi Wei , Xin Wang , Chunyu Chen , Kai Jiang

This paper presents Lutma, a collaborative, semi-constrained, tutorial-based tool for contributing frames and lexical units to the Global FrameNet initiative. The tool parameterizes the process of frame creation, avoiding consistency…

This paper presents an open-source, lightweight, yet comprehensive software framework, named RPC, which integrates physics-based simulators, planning and control libraries, debugging tools, and a user-friendly operator interface. RPC…

Robotics · Computer Science 2024-09-17 Seung Hyeon Bang , Carlos Gonzalez , Gabriel Moore , Dong Ho Kang , Mingyo Seo , Luis Sentis

Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…