A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications

10/01/2019
by   Asif J. Chowdhury, et al.
0

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the cost of calculating the adsorption energies by DFT for a large number of reaction intermediates can become prohibitive. Here, we have identified appropriate descriptors and machine learning models that can be used to predict part of these adsorption energies given data on the rest of them. Our investigations also included the case when the species data used to train the predictive model is of different size relative to the species the model tries to predict - an extrapolation in the data space which is typically difficult with regular machine learning models. We have developed a neural network based predictive model that combines an established model with the concepts of a convolutional neural network that, when extrapolating, achieves significant improvement over the previous models.

READ FULL TEXT

page 6

page 8

page 17

03/05/2022

Low-cost prediction of molecular and transition state partition functions via machine learning

We have generated an open-source dataset of over 30000 organic chemistry...
06/29/2022

Convolutional Neural Network Based Partial Face Detection

Due to the massive explanation of artificial intelligence, machine learn...
01/10/2022

Predictions of Reynolds and Nusselt numbers in turbulent convection using machine-learning models

In this paper, we develop a multivariate regression model and a neural n...
02/15/2021

A Data Quality-Driven View of MLOps

Developing machine learning models can be seen as a process similar to t...
11/13/2019

A Forecasting System of Computational Time of DFT Calculations under the Multiverse ansatz via Machine Learning and Cheminformatics

A forecasting system for predicting computational time of density-functi...
10/20/2020

The Open Catalyst 2020 (OC20) Dataset and Community Challenges

Catalyst discovery and optimization is key to solving many societal and ...
12/12/2020

PAIRS AutoGeo: an Automated Machine Learning Framework for Massive Geospatial Data

An automated machine learning framework for geospatial data named PAIRS ...