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Add to EdgeAdaptive Catalyst Discovery Using Multicriteria Bayesian Optimization with Representation Learning
Apr 18, 2024
High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and composition spaces. In this study, we propose a high-throughput computational catalyst screening approach integrating density functional theory (DFT) and Bayesian Optimization (BO). Within the BO framework, we propose an uncertainty-aware atomistic machine learning model, UPNet, which enables automated representation learning directly from high-dimensional catalyst structures and achieves principled uncertainty quantification. Utilizing a constrained expected improvement acquisition function, our BO framework simultaneously considers multiple evaluation criteria. Using the proposed methods, we explore catalyst discovery for the CO2 reduction reaction. The results demonstrate that our approach achieves high prediction accuracy, facilitates interpretable feature extraction, and enables multicriteria design optimization, leading to significant reduction of computing power and time (10x reduction of required DFT calculations) in high-performance catalyst discovery.
Machine Learning for a Sustainable Energy Future
Oct 19, 2022Transitioning from fossil fuels to renewable energy sources is a critical global challenge; it demands advances at the levels of materials, devices, and systems for the efficient harvesting, storage, conversion, and management of renewable energy. Researchers globally have begun incorporating machine learning (ML) techniques with the aim of accelerating these advances. ML technologies leverage statistical trends in data to build models for prediction of material properties, generation of candidate structures, optimization of processes, among other uses; as a result, they can be incorporated into discovery and development pipelines to accelerate progress. Here we review recent advances in ML-driven energy research, outline current and future challenges, and describe what is required moving forward to best lever ML techniques. To start, we give an overview of key ML concepts. We then introduce a set of key performance indicators to help compare the benefits of different ML-accelerated workflows for energy research. We discuss and evaluate the latest advances in applying ML to the development of energy harvesting (photovoltaics), storage (batteries), conversion (electrocatalysis), and management (smart grids). Finally, we offer an outlook of potential research areas in the energy field that stand to further benefit from the application of ML.