Dennis M. Kochmann

Jan-Hendrik Bastek, Dennis M. Kochmann

The numerical modeling of thin shell structures is a challenge, which has been met by a variety of finite element (FE) and other formulations -- many of which give rise to new challenges, from complex implementations to artificial locking. As a potential alternative, we use machine learning and present a Physics-Informed Neural Network (PINN) to predict the small-strain response of arbitrarily curved shells. To this end, the shell midsurface is described by a chart, from which the mechanical fields are derived in a curvilinear coordinate frame by adopting Naghdi's shell theory. Unlike in typical PINN applications, the corresponding strong or weak form must therefore be solved in a non-Euclidean domain. We investigate the performance of the proposed PINN in three distinct scenarios, including the well-known Scordelis-Lo roof setting widely used to test FE shell elements against locking. Results show that the PINN can accurately identify the solution field in all three benchmarks if the equations are presented in their weak form, while it may fail to do so when using the strong form. In the thin-thickness limit, where classical methods are susceptible to locking, training time notably increases as the differences in scaling of the membrane, shear, and bending energies lead to adverse numerical stiffness in the gradient flow dynamics. Nevertheless, the PINN can accurately match the ground truth and performs well in the Scordelis-Lo roof benchmark, highlighting its potential for a drastically simplified alternative to designing locking-free shell FE formulations.

Shashank Saxena, Jan-Hendrik Bastek, Miguel Spinola et al.

Overcoming the time scale limitations of atomistics can be achieved by switching from the state-space representation of Molecular Dynamics (MD) to a statistical-mechanics-based representation in phase space, where approximations such as maximum-entropy or Gaussian phase packets (GPP) evolve the atomistic ensemble in a time-coarsened fashion. In practice, this requires the computation of expensive high-dimensional integrals over all of phase space of an atomistic ensemble. This, in turn, is commonly accomplished efficiently by low-order numerical quadrature. We show that numerical quadrature in this context, unfortunately, comes with a set of inherent problems, which corrupt the accuracy of simulations -- especially when dealing with crystal lattices with imperfections. As a remedy, we demonstrate that Graph Neural Networks, trained on Monte-Carlo data, can serve as a replacement for commonly used numerical quadrature rules, overcoming their deficiencies and significantly improving the accuracy. This is showcased by three benchmarks: the thermal expansion of copper, the martensitic phase transition of iron, and the energy of grain boundaries. We illustrate the benefits of the proposed technique over classically used third- and fifth-order Gaussian quadrature, we highlight the impact on time-coarsened atomistic predictions, and we discuss the computational efficiency. The latter is of general importance when performing frequent evaluation of phase space or other high-dimensional integrals, which is why the proposed framework promises applications beyond the scope of atomistics.

Jan-Hendrik Bastek, WaiChing Sun, Dennis M. Kochmann

Generative models such as denoising diffusion models are quickly advancing their ability to approximate highly complex data distributions. They are also increasingly leveraged in scientific machine learning, where samples from the implied data distribution are expected to adhere to specific governing equations. We present a framework that unifies generative modeling and partial differential equation fulfillment by introducing a first-principle-based loss term that enforces generated samples to fulfill the underlying physical constraints. Our approach reduces the residual error by up to two orders of magnitude compared to previous work in a fluid flow case study and outperforms task-specific frameworks in relevant metrics for structural topology optimization. We also present numerical evidence that our extended training objective acts as a natural regularization mechanism against overfitting. Our framework is simple to implement and versatile in its applicability for imposing equality and inequality constraints as well as auxiliary optimization objectives.

Phu Thien Nguyen, Yousef Heider, Dennis M. Kochmann et al.

The ultimate aim of the study is to explore the inverse design of porous metamaterials using a deep learning-based generative framework. Specifically, we develop a property-variational autoencoder (pVAE), a variational autoencoder (VAE) augmented with a regressor, to generate structured metamaterials with tailored hydraulic properties, such as porosity and permeability. While this work uses the lattice Boltzmann method (LBM) to generate intrinsic permeability tensor data for limited porous microstructures, a convolutional neural network (CNN) is trained using a bottom-up approach to predict effective hydraulic properties. This significantly reduces the computational cost compared to direct LBM simulations. The pVAE framework is trained on two datasets: a synthetic dataset of artificial porous microstructures and CT-scan images of volume elements from real open-cell foams. The encoder-decoder architecture of the VAE captures key microstructural features, mapping them into a compact and interpretable latent space for efficient structure-property exploration. The study provides a detailed analysis and interpretation of the latent space, demonstrating its role in structure-property mapping, interpolation, and inverse design. This approach facilitates the generation of new metamaterials with desired properties. The datasets and codes used in this study will be made open-access to support further research.

Li Zheng, Siddhant Kumar, Dennis M. Kochmann

Generative machine learning models have revolutionized material discovery by capturing complex structure-property relationships, yet extending these approaches to the inverse design of three-dimensional metamaterials remains limited by computational complexity and underexplored design spaces due to the lack of expressive representations. Here, we present DiffuMeta, a generative framework integrating diffusion transformers with a novel algebraic language representation, encoding 3D geometries as mathematical sentences. This compact, unified parameterization spans diverse topologies while enabling direct application of transformers to structural design. DiffuMeta leverages diffusion models to generate novel shell structures with precisely targeted stress-strain responses under large deformations, accounting for buckling and contact while addressing the inherent one-to-many mapping by producing diverse solutions. Uniquely, our approach enables simultaneous control over multiple mechanical objectives, including linear and nonlinear responses beyond training domains. Experimental validation of fabricated structures further confirms the efficacy of our approach for accelerated design of metamaterials and structures with tailored properties.