Bayesian Deep Learning for Uncertainty-Aware Analysis and Predictive Modeling of Graphene and MoS2-Coated Terahertz Biosensors for Biomarker Detection in AML

In this paper, we propose a Bayesian Deep Learning (BDL) framework to model uncertainty and predict the performance of terahertz (THz) biosensors with a graphene and molybdenum disulfide (MoS2) coating for AML biomarker detection. Although there have been studies on the individual advantage of these 2D materials for biosensing, a comparative analysis taking into account predictive uncertainty is still insufficient. To this end, we have generated a high-fidelity simulation dataset from full-wave EM simulations of DSSRR structures over the 0.1–2.5 THz frequency range. Realistic geometrical and dielectric modifications have been incorporated to mimic bio-sensing conditions. An approach based on a Bayesian Neural Network (BNN) with Monte Carlo dropout was employed for predicting sensitivity, Q-factor, resonance shift, and absorption, along with the estimation of aleatoric, as well as epistemic, uncertainty. Our results demonstrated a trade-off between material types: MoS2 sensors showed higher sensitivity (3548 GHz/RIU) but with a larger prediction uncertainty range of ±118 GHz/RIU; on the other hand, graphene-based sensors exhibited a better spectral resolution (Q = 48.5) and a more reliable QV prediction range of ±42 GHz/RIU. The uncertainty study further revealed that graphene demonstrated a predominance for aleatoric uncertainty (68%), classifying them as predictable physical characteristics, while MoS2 presents a higher epistemic one (55%), indicating sensitivity towards underrepresented design cases. We present a material selection algorithm based on utility that balances sensitivity, resolution, and uncertainty, demonstrating that MoS2 is the best choice for early screening, while graphene is more suitable for high-precision diagnostics. This study offers a scalable and reliable AI framework for quick, uncertainty-aware optimization of THz biosensors, which is directly applicable to clinical diagnostics and 2D-material-based photonic design.