UCD (Uncertainty-Calibrated Diffusion

Uncertainty-Calibrated Diffusion for Reliable 3D Molecular Graph Generation

Announce Type: new Abstract: Bayesian inference provides a principled framework for modeling epistemic uncertainty in neural networks by treating predictions as distributions rather than deterministic values. Meanwhile, diffusion-based models for 3D molecular graph generation operate on fragile geometric structures governed by strict chemical constraints, making inference highly sensitive to uncertainty miscalibration. A largely overlooked issue is that epistemic uncertainty arising from the...