Towards End-to-End Structure Solutions from Information-Compromised Diffraction Data via Generative Deep Learning

The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal crystallography. However, increasingly we need to solve structures in cases where the information content in our input signal is significantly degraded, for example, due to orientational averaging of grains, finite size effects due to nanostructure, and mixed signals due to sample heterogeneity. Understanding the structure property relationships in such situations is, if anything, more important and insightful, yet we do not have robust approaches for accomplishing it. In principle, machine learning (ML) and deep learning (DL) are promising approaches since they augment information in the degraded input signal with prior knowledge learned from large databases of already known structures. Here we present a novel ML approach, a variational query-based multi-branch deep neural network that has the promise to be a robust but general tool to address this problem end-to-end. We demonstrate the approach on computed powder x-ray diffraction (PXRD), along with partial chemical composition information, as input. We choose as a structural representation a modified electron density we call the Cartesian mapped electron density (CMED), that straightforwardly allows our ML model to learn material structures across different chemistries, symmetries and crystal systems. When evaluated on theoretically simulated data for the cubic and trigonal crystal systems, the system achieves up to $93.4\%$ average similarity with the ground truth on unseen materials, both with known and partially-known chemical composition information, showing great promise for successful structure solution even from degraded and incomplete input data.

A Lightweight Calibrated Simulation Enabling Efficient Offline Learning for Optimal Control of Real Buildings

Modern commercial Heating, Ventilation, and Air Conditioning (HVAC) devices form a complex and interconnected thermodynamic system with the building and outside weather conditions, and current setpoint control policies are not fully optimized for minimizing energy use and carbon emission. Given a suitable training environment, a Reinforcement Learning (RL) model is able to improve upon these policies, but training such a model, especially in a way that scales to thousands of buildings, presents many real world challenges. We propose a novel simulation-based approach, where a customized simulator is used to train the agent for each building. Our open-source simulator (available online: https://github.com/google/sbsim) is lightweight and calibrated via telemetry from the building to reach a higher level of fidelity. On a two-story, 68,000 square foot building, with 127 devices, we were able to calibrate our simulator to have just over half a degree of drift from the real world over a six-hour interval. This approach is an important step toward having a real-world RL control system that can be scaled to many buildings, allowing for greater efficiency and resulting in reduced energy consumption and carbon emissions.