Abstract:High-dimensional Bayesian inverse analysis (dim >> 100) is mostly unfeasible for computationally demanding, nonlinear physics-based high-fidelity (HF) models. Usually, the use of more efficient gradient-based inference schemes is impeded if the multi-physics models are provided by complex… [read more]

Abstract: Coarse-grained (CG) models offer an effective route to reducing the complexity of molecular simulations, yet conventional approaches depend heavily on long all-atom molecular dynamics (MD) trajectories to adequately sample configurational space. This data-driven dependence limits their… [read more]

Abstract:  The goal of this interdisciplinary project is to enhance baseline models and methods for generative molecular modeling, aiming to generate novel molecules and perform inverse design to obtain molecular structures with desired properties. This project builds upon a previous… [read more]

Abstract:  Solving parametric partial differential equations (PDEs) and associated PDE-based, inverse problems is a central task in engineering and physics, yet existing neural operator methods struggle with high-dimensional, discontinuous inputs and require large amounts of {\em labeled} training… [read more]

Optimizing parameters of physics-based simulators is crucial in the design process of engineering and scientific systems. This becomes particularly challenging when the simulator is stochastic, computationally expensive, black-box and when a high-dimensional vector of parameters needs to be… [read more]

Highlights • PSP-GEN integrates the entire PSP chain into one deep model, addressing complexities. • It employs a two-part latent space: one for microstructures and one for processing links. • Discrete-valued design is reformulated as continuous for gradient-based optimization. • PSP-GEN… [read more]

Highlights • Novel Bayesian method using ML and physics to solve model-based, inverse problems. • Uses weighted residuals as virtual observables, avoiding a classical forward model. • Solving inverse problems for ill-posed (insufficient bound. cond.) forward problems. • Demonstrations in… [read more]

[read more]

A framework for the stochastic inversion of Process-Structure-Property chain in the design of heterogeneous materials. More details: https://arxiv.org/abs/2408.01114 [read more]

We solve model-based Bayesian inverse problems without a forward model.We explore applications in elastography with the ultimate goal of enabling model-based diagnosis on hand-held devices by non-experts. More details here: https://arxiv.org/abs/2407.20697 [read more]