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Pu You

Publications and source records attributed to Pu You.

2 recordsLinked to original sources

A Multi-Fidelity Bayesian Neural Operator for Mechanics of Spinodal Metamaterial

Cellular metamaterials offer a vast design space for tailoring nonlinear mechanical responses, yet exploring this space with conventional modeling approaches is often infeasible or not scalable. To fully exploit their nonlinear behavior for inverse design, it is essential to learn the full stress-strain response rather than relying on bulk quantities, motivating the use of neural operators for function-to-function mapping. However, data-driven modeling of nonlinear response for metamaterials is severely constrained by the limited availability of costly experimental data. Here, we propose a Bayesian multi-fidelity deep operator network that aggregates abundant low-fidelity finite element simulations with sparse high-fidelity experimental data from in-situ nanomechanical experiments on spinodal metamaterials, enabling heterogeneous information aggregation. A hybrid Bayesian active learning strategy is introduced to select informative samples by jointly maximizing epistemic uncertainty and geometric diversity of the microstructure, substantially reducing the cost of 3D nonlinear simulations. This approach adaptively trains the low-fidelity operator, which is then augmented by a high-fidelity Bayesian residual learner. We demonstrate that only 22 strategically selected samples from a design pool of 3000 are sufficient to achieve an 84.1 percent reduction in MSE compared to the high-fidelity baseline. The framework significantly outperforms single-fidelity baselines, providing superior predictions for full nonlinear stress-strain responses as well as stiffness, strength, and energy absorption. This work provides a robust, data-efficient pathway for the inverse design and constitutive modeling of cellular metamaterials.

physics.app-ph

Generative design and validation of therapeutic peptides for glioblastoma based on a potential target ATP5A

Glioblastoma (GBM) remains the most aggressive tumor, urgently requiring novel therapeutic strategies. Here, we present a dry-to-wet framework combining generative modeling and experimental validation to optimize peptides targeting ATP5A, a potential peptide-binding protein for GBM. Our framework introduces the first lead-conditioned generative model, which focuses exploration on geometrically relevant regions around lead peptides and mitigates the combinatorial complexity of de novo methods. Specifically, we propose POTFlow, a \underline{P}rior and \underline{O}ptimal \underline{T}ransport-based \underline{Flow}-matching model for peptide optimization. POTFlow employs secondary structure information (e.g., helix, sheet, loop) as geometric constraints, which are further refined by optimal transport to produce shorter flow paths. With this design, our method achieves state-of-the-art performance compared with five popular approaches. When applied to GBM, our method generates peptides that selectively inhibit cell viability and significantly prolong survival in a patient-derived xenograft (PDX) model. As the first lead peptide-conditioned flow matching model, POTFlow holds strong potential as a generalizable framework for therapeutic peptide design.

q-bio.BM