QALPA: Property-guided diffusion modeling for efficient exploration of chemical spaces of flexible molecules
QALPA ("Quantum-Aware Learning for Property-space Augmentation"), a property-guided generative framework that combines an E(3)-equivariant diffusion model with active learning and efficient quantum-mechanical methods to iteratively explore targeted QM property manifolds, is introduced.
Michael Hanna, Julian Cremer, Zekiye Erarslan et al.
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