4 papers
Agentic AI for Density-Functional Development: Revisiting r2SCAN
Santosh Adhikari, Kelsey A. Parker, Etinosa Osaro +2
We demonstrate physics-constrained agentic development of a meta-generalized gradient approximation (meta-GGA) functional using a large language model (LLM) to assist the search an…
RLEASE: Reinforcement Learning Efficient Active Space Engine
Etinosa Osaro, Abhishek Mitra, Andrew J. Jenkins +6
Selecting the active space for multireference electronic-structure calculations is a long-standing bottleneck that often requires expert chemical intuition and costly trial-and-err…
MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic Potentials
Etinosa Osaro, Santosh Adhikari, Stamatia Zavitsanou +2
Constructing production-quality machine-learned interatomic potentials (MLIPs) requires balancing accuracy, dynamical stability, and computational throughput under constraints that…
A Matched Spectral Benchmark of Quantum Inspired Feature Maps
Toheeb Ogunade, Taofeek Kassim, Etinosa Osaro
Quantum machine learning is often motivated by the idea that quantum systems can expose useful high-dimensional structure that is difficult to access with classical models. We isol…