Reuben Szabo

A Molecular Generation–Validation Workflow Combining Reversible Junction Tree Reinforcement Learning and Semi-empirical Quantum Chemistry: A Case Study on Molecular Solar Thermal Fuels

Molecular generative models can rapidly explore chemical space, but conventional metrics alone do not establish whether proposed structures possess application-relevant physical properties. To address this limitation, we developed an integrated generationvalidation framework coupling Reversible Junction Tree Reinforcem...