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List of works by Chenru Duan

A quantitative uncertainty metric controls error in neural network-driven chemical discovery

scientific article published on 11 July 2019

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

scientific article published on 11 March 2020

Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery

scientific article published in 2022

Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry

scientific article published on 05 March 2019

Dynamical scaling in the Ohmic spin-boson model studied by extended hierarchical equations of motion

scientific article published on 01 February 2019

Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands

scientific article published on 14 July 2022

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

scientific article published on 22 March 2019

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

scientific article published on 23 July 2019

Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis

scientific article published on 23 June 2022

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

scientific article published on 14 September 2020

Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

scientific article published on 09 April 2020

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

scholarly article by Aditya Nandy et al published 24 September 2018 in Industrial & Engineering Chemistry Research

The study of an extended hierarchy equation of motion in the spin-boson model: The cutoff function of the sub-Ohmic spectral density

scientific article

Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

scientific article published in 2022

Unusual Transport Properties with Noncommutative System-Bath Coupling Operators

scientific article published on 30 April 2020

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