Quantum-Aware Generative AI for Materials Discovery: A Framework for Robust Exploration Beyond DFT Biases

• URL: http://arxiv.org/abs/2512.12288v1
• Date: Sat, 13 Dec 2025 11:17:21 GMT
• Title: Quantum-Aware Generative AI for Materials Discovery: A Framework for Robust Exploration Beyond DFT Biases
• Authors: Mahule Roy, Guillaume Lambard,
• Abstract summary: We introduce a quantum-aware generative AI framework for materials discovery.<n>We implement a robust active learning loop that quantifies and targets the divergence between low- and high-fidelity predictions.<n>Our results demonstrate a 3-5x improvement in successfully identifying potentially stable candidates in high-divergence regions.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Conventional generative models for materials discovery are predominantly trained and validated using data from Density Functional Theory (DFT) with approximate exchange-correlation functionals. This creates a fundamental bottleneck: these models inherit DFT's systematic failures for strongly correlated systems, leading to exploration biases and an inability to discover materials where DFT predictions are qualitatively incorrect. We introduce a quantum-aware generative AI framework that systematically addresses this limitation through tight integration of multi-fidelity learning and active validation. Our approach employs a diffusion-based generator conditioned on quantum-mechanical descriptors and a validator using an equivariant neural network potential trained on a hierarchical dataset spanning multiple levels of theory (PBE, SCAN, HSE06, CCSD(T)). Crucially, we implement a robust active learning loop that quantifies and targets the divergence between low- and high-fidelity predictions. We conduct comprehensive ablation studies to deconstruct the contribution of each component, perform detailed failure mode analysis, and benchmark our framework against state-of-the-art generative models (CDVAE, GNoME, DiffCSP) across several challenging material classes. Our results demonstrate significant practical gains: a 3-5x improvement in successfully identifying potentially stable candidates in high-divergence regions (e.g., correlated oxides) compared to DFT-only baselines, while maintaining computational feasibility. This work provides a rigorous, transparent framework for extending the effective search space of computational materials discovery beyond the limitations of single-fidelity models.

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