3 papers
cs.LG2026
Implementations of Quantum and Classical Topology-Aligned Architectures for Molecular Property Prediction
James T. Pegg, Hubert Okadome Valencia, Ronin Wu
The paper introduces topology‑aligned architectures that map molecular bond graphs onto learnable units, implemented as a variational quantum circuit (Iso‑QGNN) and a matching clas…
quant-ph2025
First and second quantized digital quantum simulations of bosonic systems
Mathias Mikkelsen, Hubert Okadome Valencia
We compare the basic resource requirements for first and second quantized bosonic mappings in a system consisting of particles in modes. In addition to the standard binary…
quant-ph2025
QCA-MolGAN: Quantum Circuit Associative Molecular GAN with Multi-Agent Reinforcement Learning
Aaron Mark Thomas, Yu-Cheng Chen, Hubert Okadome Valencia +2
Navigating the vast chemical space of molecular structures to design novel drug molecules with desired target properties remains a central challenge in drug discovery. Recent advan…