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Large Language Models (LLMs) are increasingly being leveraged for generating and translating scientific computer codes by both domain-experts and non-domain experts. Fortran has served as one of the go to programming languages in legacy…

Since its inception in 1995, LAMMPS has grown to be a world-class molecular dynamics code, with thousands of users, over one million lines of code, and multi-scale simulation capabilities. We discuss how LAMMPS has adapted to the modern…

The emergence of foundational models and generative artificial intelligence (GenAI) is poised to transform productivity in scientific computing, especially in code development, refactoring, and translating from one programming language to…

Despite initiatives to improve the quality of scientific codes, there still is a large presence of legacy code. Such code often needs to implement a lot of functionality under time constrains, sacrificing quality. Additionally, quality is…

Translating legacy Fortran code into C++ is a crucial step in modernizing high-performance computing (HPC) applications. However, the scarcity of high-quality, parallel Fortran-to-C++ datasets and the limited domain-specific expertise in…

The high-performance computing (HPC) community has recently seen a substantial diversification of hardware platforms and their associated programming models. From traditional multicore processors to highly specialized accelerators, vendors…

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Derivative computation is a key component of optimization, sensitivity analysis, uncertainty quantification, and nonlinear solvers. Automatic differentiation (AD) is a powerful technique for evaluating such derivatives, and in recent years,…

There is a large body of legacy scientific code written in languages like Fortran that is not optimised to get the best performance out of heterogeneous acceleration devices like GPUs and FPGAs, and manually porting such code into parallel…

The performance of modern AI systems is fundamentally constrained by the quality of their underlying kernels, which translate high-level algorithmic semantics into low-level hardware operations. Achieving near-optimal kernels requires…

High-energy physics (HEP) experiments have developed millions of lines of code over decades that are optimized to run on traditional x86 CPU systems. However, we are seeing a rapidly increasing fraction of floating point computing power in…

Legacy codes are in ubiquitous use in scientific simulations; they are well-tested and there is significant time investment in their use. However, one challenge is the adoption of new, sometimes incompatible computing paradigms, such as GPU…

Despite the programmable architecture of Open RAN, today's deployments still rely heavily on static control and manual operations. To move beyond this limitation, we introduce AgentRAN, an AI-native, Open RAN-aligned agentic framework that…

We introduce QiboAgent, a reference implementation designed to serve as a practitioner's guideline for developing specialized coding assistants in Quantum Computing middleware. Addressing the limitations in scientific software development…

This paper introduces a methodology based on agentic workflows for economic research that leverages Large Language Models (LLMs) and multimodal AI to enhance research efficiency and reproducibility. Our approach features autonomous and…

The use of Large Language Models (LLMs) for autonomous code generation is gaining attention in emerging technologies. As LLM capabilities expand, they offer new possibilities such as code refactoring, security enhancements, and legacy…

The rapid emergence of open-source, locally hosted intelligent agents marks a critical inflection point in human-computer interaction. Systems such as OpenClaw demonstrate that Large Language Model (LLM)-based agents can autonomously…

The evolution of Large Language Models (LLMs) from passive text generators to autonomous, goal-driven systems represents a fundamental shift in artificial intelligence. This chapter examines the emergence of agentic AI systems that…

Recent advances on large language models (LLMs) enable researchers and developers to build autonomous language agents that can automatically solve various tasks and interact with environments, humans, and other agents using natural language…

Programming for a diverse set of compute accelerators in addition to the CPU is a challenge. Maintaining separate source code for each architecture would require lots of effort, and development of new algorithms would be daunting if it had…