most citedClarifying Trust of Materials Property Predictions using Neural Networks with Distribution-Specific Uncertainty Quantification

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physics.chem-ph2026

Fixed-Dimensional Latent Flow for Generating Variable-Size 3D Molecules

Weichi Yao, Cameron Gruich, Bryan R. Goldsmith +1

Molecular size is intrinsically linked to composition, structure, and properties, but most 3D molecular generators treat size as a predefined input rather than a quantity to be gen…