Search

Theoretical and Computational Chemistry

Working Paper

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Fang Liu, Chenru Duan, Heather Kulik

Version 2 posted 27 July 2020

1,067

Downloads

Theoretical and Computational Chemistry

Working Paper

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 13 April 2020

903

Downloads

Theoretical and Computational Chemistry

Working Paper

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, Heather Kulik

Version 1 posted 20 December 2019

839

Downloads

Inorganic Chemistry

Working Paper

Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes

Vyshnavi Vennelakanti, Michael Taylor, Aditya Nandy, Chenru Duan, Heather Kulik

Version 1 posted 08 May 2023

303

Downloads

Catalysis

Working Paper

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather Kulik

Version 1 posted 25 February 2022

418

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather Kulik

Version 2 posted 15 May 2019

1,745

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

Aditya Nandy, Jiazhou Zhu, Jon Paul Janet, Chenru Duan, Rachel Getman, Heather Kulik

Version 1 posted 28 May 2019

800

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

Version 1 posted 21 August 2018

1,074

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 23 January 2019

1,287

Downloads

Theoretical and Computational Chemistry

Working Paper

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 02 July 2020

778

Downloads

Refine Search

18 results in Chenru Duan in Authors: Chenru Duan

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

18 results in Authors: Chenru Duan