Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space Bayesian Optimization

Generative modeling of crystal structures is significantly challenged by the complexity of input data, which constrains the ability of these models to explore and discover novel crystals. This complexity often confines de novo design methodologies to merely small perturbations of known crystals and hampers the effective application of advanced optimization techniques. One such optimization technique, Latent Space Bayesian Optimization (LSBO) has demonstrated promising results in uncovering novel objects across various domains, especially when combined with Variational Autoencoders (VAEs). Recognizing LSBO's potential and the critical need for innovative crystal discovery, we introduce Crystal-LSBO, a de novo design framework for crystals specifically tailored to enhance explorability within LSBO frameworks. Crystal-LSBO employs multiple VAEs, each dedicated to a distinct aspect of crystal structure: lattice, coordinates, and chemical elements, orchestrated by an integrative model that synthesizes these components into a cohesive output. This setup not only streamlines the learning process but also produces explorable latent spaces thanks to the decreased complexity of the learning task for each model, enabling LSBO approaches to operate. Our study pioneers the use of LSBO for de novo crystal design, demonstrating its efficacy through optimization tasks focused mainly on formation energy values. Our results highlight the effectiveness of our methodology, offering a new perspective for de novo crystal discovery.

Locally Self-Adjustive Smoothing for Measurement Noise Reduction with Application to Automated Peak Detection

Smoothing is widely used approach for measurement noise reduction in spectral analysis. However, it suffers from signal distortion caused by peak suppression. A locally self-adjustive smoothing method is developed that retains sharp peaks and less distort signals. The proposed method uses only one parameter that determines global smoothness, while balancing the local smoothness using data itself. Simulation and real experiments in comparison with existing convolution-based smoothing methods indicate both qualitatively and quantitatively improved noise reduction performance in practical scenarios. We also discuss parameter selection and demonstrate an application for the automated smoothing and detection of a given number of peaks from noisy measurement data.