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Uncertainty-Calibrated Diffusion for Reliable 3D Molecular Graph Generation
新方法通过不确定性校准提升3D分子图生成的可靠性,有望推动药物发现与材料设计。
arXiv:2606.01595v1 Announce Type: new Abstract: Bayesian inference provides a principled framework for modeling epistemic uncertainty in neural networ…