A physics-based data-driven model for CO$_2$ gas diffusion electrodes to drive automated laboratories

The electrochemical reduction of atmospheric CO$_2$ into high-energy molecules with renewable energy is a promising avenue for energy storage that can take advantage of existing infrastructure especially in areas where sustainable alternatives to fossil fuels do not exist. Automated laboratories are currently being developed and used to optimize the composition and operating conditions of gas diffusion electrodes (GDEs), the device in which this reaction takes place. Improving the efficiency of GDEs is crucial for this technology to become viable. Here we present a modeling framework to efficiently explore the high-dimensional parameter space of GDE designs in an active learning context. At the core of the framework is an uncertainty-aware physics model calibrated with experimental data. The model has the flexibility to capture various input parameter spaces and any carbon products which can be modeled with Tafel kinetics. It is interpretable, and a Gaussian process layer can capture deviations of real data from the function space of the physical model itself. We deploy the model in a simulated active learning setup with real electrochemical data gathered by the AdaCarbon automated laboratory and show that it can be used to efficiently traverse the multi-dimensional parameter space.

Neural rendering enables dynamic tomography

Interrupted X-ray computed tomography (X-CT) has been the common way to observe the deformation of materials during an experiment. While this approach is effective for quasi-static experiments, it has never been possible to reconstruct a full 3d tomography during a dynamic experiment which cannot be interrupted. In this work, we propose that neural rendering tools can be used to drive the paradigm shift to enable 3d reconstruction during dynamic events. First, we derive theoretical results to support the selection of projections angles. Via a combination of synthetic and experimental data, we demonstrate that neural radiance fields can reconstruct data modalities of interest more efficiently than conventional reconstruction methods. Finally, we develop a spatio-temporal model with spline-based deformation field and demonstrate that such model can reconstruct the spatio-temporal deformation of lattice samples in real-world experiments.

Energy-conserving equivariant GNN for elasticity of lattice architected metamaterials

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work we present a higher-order GNN model trained to predict the fourth-order stiffness tensor of periodic strut-based lattices. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate the benefits of the encoded equivariance and energy conservation in terms of predictive performance and reduced training requirements.