4 papers
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…
Quantum simulation of carbon capture in periodic metal-organic frameworks
Dario Rocca, Jerome F. Gonthier, Joshua Levin +4
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are…
Improving the runtime of quantum phase estimation for chemistry through basis set optimization
Pauline J. Ollitrault, Jerome F. Gonthier, Dario Rocca +5
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by…