1 citations · 1 across the 2 of their papers we have counts for
5 papers
Thermal Conductivity Limits of MoS and MoSe: Revisiting High-Order Anharmonic Lattice Dynamics with Machine Learning Potentials
Tugbey Kocabas, Murat Keceli, Tanju Gurel +2
Group-VI transition metal dichalcogenides (TMDs), MoS and MoSe, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, ma…
Red Teaming for Generative AI, Report on a Copyright-Focused Exercise Completed in an Academic Medical Center
James Wen, Sahil Nalawade, Zhiwei Liang +38
Background: Generative artificial intelligence (AI) deployment in academic medical settings raises copyright compliance concerns. Dana-Farber Cancer Institute implemented GPT4DFCI,…
ChemGraph: An Agentic Framework for Computational Chemistry Workflows
Thang D. Pham, Aditya Tanikanti, Murat Keçeli
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However,…
AI Assistants to Enhance and Exploit the PETSc Knowledge Base
Barry Smith, Junchao Zhang, Hong Zhang +7
Generative AI, especially through large language models (LLMs), is transforming how technical knowledge can be accessed, reused, and extended. PETSc, a widely used numerical librar…
EAIRA: Establishing a Methodology for Evaluating AI Models as Scientific Research Assistants
Franck Cappello, Sandeep Madireddy, Robert Underwood +23
Recent advancements have positioned AI, and particularly Large Language Models (LLMs), as transformative tools for scientific research, capable of addressing complex tasks that req…