Test Tool for Neural Network Reactive Force Field for CHNO systems
14 May 2020 | Tools | Contributor(s): Pilsun Yoo, Saaketh Desai, Michael N Sakano, Peilin Liao, Alejandro Strachan
Run molecular dynamics and Do testing using the neural network reactive force field for HE materials
Introduction to Machine Learning in MSE: Predicting Bulk Modulus
29 Jan 2020 | Tools | Contributor(s): Adrian Nat Gentry, Peilin Liao
In this module, you will learn how to predict bulk modulus using machine learning.
Overview of Computational Methods and Machine Learning: Panel Discussion
14 Jun 2019 | Online Presentations | Contributor(s): Brett Matthew Savoie, Pradeep Kumar Gurunathan, Peilin Liao, Xiulin Ruan, Guang Lin
The individual Panel Talks which accompanies this discussion can be found here.Why do we need experiments?Are your methods “descriptive” or “predictive”?Do you work with any other theory/simulation groups?On the 5 year timescale: is machine-learning hype or a real...
Overview of Computational Methods and Machine Learning: Panel Talks
The Panel Discussion which follows these individual presentations can be found here.Individucal Presentations:Theory and Machine Learning in the Chemical Sciences, Brett Matthew Savoie;Divide and Conquer with QM/MM Methods, Pradeep Kumar Gurunathan;Computational Chemistry/Materials, Peilin...
Computational Catalysis with Density Functional Theory
08 Aug 2018 | Presentation Materials | Contributor(s): Kevin Greenman, Peilin Liao
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...
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