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Register a new userAn Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage
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Scalable and cost-effective solutions to renewable energy storage are essential to addressing the worlds rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.
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Machine learning algorithms learn a desired input-output relation from examples in order to interpret new inputs. This is important for tasks such as image and speech recognition or strategy optimisation, with growing applications in the IT industry. In the last couple of years, researchers investigated if quantum computing can help to improve classical machine learning algorithms. Ideas range from running computationally costly algorithms or their subroutines efficiently on a quantum computer to the translation of stochastic methods into the language of quantum theory. This contribution gives a systematic overview of the emerging field of quantum machine learning. It presents the approaches as well as technical details in an accessable way, and discusses the potential of a future theory of quantum learning.
Structural engineering knowledge can be of significant importance to the architectural design team during the early design phase. However, architects and engineers do not typically work together during the conceptual phase; in fact, structural engineers are often called late into the process. As a result, updates in the design are more difficult and time-consuming to complete. At the same time, there is a lost opportunity for better design exploration guided by structural feedback. In general, the earlier in the design process the iteration happens, the greater the benefits in cost efficiency and informed de-sign exploration, which can lead to higher-quality creative results. In order to facilitate an informed exploration in the early design stage, we suggest the automation of fundamental structural engineering tasks and introduce ApproxiFramer, a Machine Learning-based system for the automatic generation of structural layouts from building plan sketches in real-time. The system aims to assist architects by presenting them with feasible structural solutions during the conceptual phase so that they proceed with their design with adequate knowledge of its structural implications. In this paper, we describe the system and evaluate the performance of a proof-of-concept implementation in the domain of orthogonal, metal, rigid structures. We trained a Convolutional Neural Net to iteratively generate structural design solutions for sketch-level building plans using a synthetic dataset and achieved an average error of 2.2% in the predicted positions of the columns.
This pair of CAS lectures gives an introduction for accelerator physics students to the framework and terminology of machine learning (ML). We start by introducing the language of ML through a simple example of linear regression, including a probabilistic perspective to introduce the concepts of maximum likelihood estimation (MLE) and maximum a priori (MAP) estimation. We then apply the concepts to examples of neural networks and logistic regression. Next we introduce non-parametric models and the kernel method and give a brief introduction to two other machine learning paradigms, unsupervised and reinforcement learning. Finally we close with example applications of ML at a free-electron laser.
Machine Learning (ML) is one of the most exciting and dynamic areas of modern research and application. The purpose of this review is to provide an introduction to the core concepts and tools of machine learning in a manner easily understood and intuitive to physicists. The review begins by covering fundamental concepts in ML and modern statistics such as the bias-variance tradeoff, overfitting, regularization, generalization, and gradient descent before moving on to more advanced topics in both supervised and unsupervised learning. Topics covered in the review include ensemble models, deep learning and neural networks, clustering and data visualization, energy-based models (including MaxEnt models and Restricted Boltzmann Machines), and variational methods. Throughout, we emphasize the many natural connections between ML and statistical physics. A notable aspect of the review is the use of Python Jupyter notebooks to introduce modern ML/statistical packages to readers using physics-inspired datasets (the Ising Model and Monte-Carlo simulations of supersymmetric decays of proton-proton collisions). We conclude with an extended outlook discussing possible uses of machine learning for furthering our understanding of the physical world as well as open problems in ML where physicists may be able to contribute. (Notebooks are available at https://physics.bu.edu/~pankajm/MLnotebooks.html )
We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the posterior variance of the MFGP, our framework naturally enables uncertainty quantification, providing estimates of confidence in the predictions. We used Density Functional Theory as high-fidelity prediction, while a ML interatomic potential is used as the low-fidelity prediction. Practical materials design efficiency is demonstrated by reproducing the ternary composition dependence of a quantity of interest (bulk modulus) across the full aluminum-niobium-titanium ternary random alloy composition space. The MFGP is then coupled to a Bayesian optimization procedure and the computational efficiency of this approach is demonstrated by performing an on-the-fly search for the global optimum of bulk modulus in the ternary composition space. The framework presented in this manuscript is the first application of MFGP to atomistic materials simulations fusing predictions between Density Functional Theory and classical interatomic potential calculations.
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