PRO-MOF: Policy Optimization with Universal Atomistic Models for Controllable MOF Generation

Zicheng Liu, Ben Fei, Di Huang

International Conference on Learning Representations 2026 (ICLR 2026) Conference

Generating physically stable and novel metal-organic frameworks (MOFs) for inverse design that meet specific performance targets is a significant challenge. Existing generative models often struggle to explore the vast chemical and structural space effectively, leading to suboptimal solutions or mode collapse. To address this, we propose PRO-MOF, a hierarchical reinforcement learning (HRL) framework for controllable MOF generation. Our approach decouples the MOF design process into two policies: a high-level policy for proposing chemical building blocks and a low-level policy for assembling their 3D structures. By converting the deterministic Flow Matching model into a Stochastic Differential Equation (SDE), we enable the low-level policy to perform compelling exploration. The framework is optimized in a closed loop with high-fidelity physical reward signals provided by a pre-trained universal atomistic model (UMA). Furthermore, we introduce a Pass@K Group Relative Policy Optimization (GRPO) scheme that effectively balances exploration and exploitation by rewarding in-group diversity. Experiments on multiple inverse design tasks, such as maximizing CO2 working capacity and targeting specific pore diameters, show that PRO-MOF significantly outperforms existing baselines, including diffusion-based methods and genetic algorithms, in both success rate and the discovery of top-performing materials. Our work demonstrates that hierarchical reinforcement learning combined with a high-fidelity physical environment is a powerful paradigm for solving complex material discovery problems.