arXiv subjects

Sebastian Maurer-Stroh

Publications and source records attributed to Sebastian Maurer-Stroh.

3 recordsLinked to original sources

arXiv2026

Resource-Efficient Bio-Molecular Docking on a NISQ-era Digital Quantum Computer

Molecular docking is a vital computational task in drug discovery, wherein the objective is to efficiently identify optimal binding poses between a ligand and a target receptor protein. Due to the combinatorial explosion of possible binding configurations, docking of large and flexible molecules remains a computationally intensive problem, especially at scale. Early studies have revealed that the molecular docking can be re-cast as a maximum vertex-weighted clique problem (MVWCP) problem on a compatibility graph to be solved classically. In this work, we proposed a hybrid quantum-classical approach for molecular docking leveraging the MVWCP formalism with a variational full-basis encoding (FBE) strategy, which enables efficient encoding of classical binary variables with Bloch sphere vectors. We further prove that a global minimizer of the FBE objective can always be chosen to be a pure product state, thereby providing a rigorous justification for its optimization using a unitary variational circuit. The molecular docking problem is first mapped to a cost Hamiltonian that is minimized within a variational framework, optimized via a randomized imaginary time evolution (ITE)-inspired warm start, and gradient-based techniques. Finally, we also executed the circuit on an IBM quantum computer, underlying the feasibility and of quantum-assisted optimization for structure-based drug design and point towards the broader utility of advanced encoding techniques in quantum optimization for computational biology.

quant-ph↗

arXiv2026

Navigating heterogeneous protein landscapes through geometry-aware smoothing

The evolutionary fitness landscape of biological molecules is extremely sparse and heterogeneous, with functional sequences forming isolated dense ``islands'' within a vast combinatorial space of largely non-functional variants. Protein sequences, in particular, exemplify this structure, yet most generative artificial intelligence models implicitly assume a homogeneous data distribution. We show that this assumption fundamentally breaks down in heterogeneous biological sequence spaces: fixed global noise levels impose a destructive trade-off, either oversmoothing dense functional clusters or fragmenting sparse regions and producing non-functional hallucinations. To address this limitation, we introduce \emph{Density-Dependent Smoothing} (DDS), a geometry-aware generative framework that adapts stochastic smoothing to the local density of the underlying sequence landscape. By inversely coupling diffusion noise to estimated sequence density, DDS enables gentle refinement in high-density functional regions while promoting controlled exploration across sparse regions. Implemented as a plug-in mechanism for discrete molecular sampling, DDS consistently outperforms state-of-the-art diffusion and autoregressive models across antibody repertoires, therapeutic antibody design, antimicrobial peptide generation and coronavirus antibody design. Together, these results show that fixed global smoothing assumptions fundamentally limit generative modeling in sparse biological sequence spaces, and that geometry-aware smoothing removes this constraint, enabling reliable exploration and design previously unattainable with fixed-noise generative models.

cs.CE↗

arXiv2025

Investigating the effectiveness of multimodal data in forecasting SARS-COV-2 case surges

The COVID-19 pandemic response relied heavily on statistical and machine learning models to predict key outcomes such as case prevalence and fatality rates. These predictions were instrumental in enabling timely public health interventions that helped break transmission cycles. While most existing models are grounded in traditional epidemiological data, the potential of alternative datasets, such as those derived from genomic information and human behavior, remains underexplored. In the current study, we investigated the usefulness of diverse modalities of feature sets in predicting case surges. Our results highlight the relative effectiveness of biological (e.g., mutations), public health (e.g., case counts, policy interventions) and human behavioral features (e.g., mobility and social media conversations) in predicting country-level case surges. Importantly, we uncover considerable heterogeneity in predictive performance across countries and feature modalities, suggesting that surge prediction models may need to be tailored to specific national contexts and pandemic phases. Overall, our work highlights the value of integrating alternative data sources into existing disease surveillance frameworks to enhance the prediction of pandemic dynamics.

q-bio.QM↗