Tags: materials discovery

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  1. Integrating Machine Learning with a Genetic Algorithm for Materials Exploration

    Online Presentations | 07 Dec 2021 | Contributor(s):: Joseph D Kern

    In this talk, we will explore how this algorithm can be used for materials discovery.

  2. Polymer Genetic Algorithm

    Tools | 05 Nov 2021 | Contributor(s):: Joseph D Kern

    Generalized genetic algorithm designed for materials discovery.

  3. Active Learning via Bayesian Optimization for Materials Discovery

    Online Presentations | 25 Jun 2021 | Contributor(s):: Hieu Doan, Garvit Agarwal

    In this tutorial, we will demonstrate the use of active learning via Bayesian optimization (BO) to identify ideal molecular candidates for an energy storage application.

  4. Bayesian optimization tutorial using Jupyter notebook

    Tools | 11 Jun 2021 | Contributor(s):: Hieu Doan, Garvit Agarwal

    Active learning via Bayesian optimization for materials discovery

  5. Convenient and efficient development of Machine Learning Interatomic Potentials

    Online Presentations | 09 Mar 2021 | Contributor(s):: Yunxing Zuo

    This tutorial introduces the concepts of machine learning interatomic potentials (ML-IAPs) in materials science, including two components of local environment atomic descriptors and machine learning models.

  6. Machine Learning Force Field for Materials

    Tools | 25 Jan 2021 | Contributor(s):: Chi Chen, Yunxing Zuo

    Machine learning force field for materials

  7. Module 5: Neural Networks for Regression and Classification

    Online Presentations | 01 Oct 2020 | Contributor(s):: Saaketh Desai, Alejandro Strachan

    This module introduces neural networks for material science and engineering with hands-on online simulations. Neural networks are a subset of machine learning models used to learn mappings between inputs and outputs for a given dataset. Neural networks offer great flexibility and have shown...

  8. Module 2: Querying Materials Data Repositories

    Online Presentations | 30 Sep 2020 | Contributor(s):: Zachary D McClure, Alejandro Strachan

    This module introduces modern tools for data acquisition, including performing large queries using application programming interfaces (APIs), with hands-on online workflows. Cyber-infrastructure platforms for data offer unparalleled access to data, this module will introduce tools to manage,...

  9. Module 7: Active Learning for Design of Experiments

    Online Presentations | 30 Sep 2020 | Contributor(s):: Alejandro Strachan, Juan Carlos Verduzco Gastelum

    This module introduces active learning in the context of materials discovery with hands-on online simulations. Active learning is a subset of machine learning where the information available at a given time is used to decide what areas of space to explore next. In this module, we will explore...

  10. Hands-on Learning Modules on Data Science and Machine Learning in Engineering