Chenru Duan

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

Jon Paul Janet, Chenru Duan, Tzuhsiung Yang et al. · Chemical Science · 2019 · 214 citations · Full text

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

Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan et al. · ACS Central Science · 2020 · 178 citations · Full text

Engineering, Machine Learning, Computational Chemistry +19

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

Aditya Nandy, Chenru Duan, Jon Paul Janet et al. · Industrial & Engineering Chemistry Research · 2018 · 161 citations · Full text

Engineering, Machine Learning, Molecule Design Space +17

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

Jon Paul Janet, Fang Liu, Aditya Nandy et al. · Inorganic Chemistry · 2019 · 128 citations · Full text

Exploiting Electronic Structure, Engineering, Machine Learning Models +16

MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks

Aditya Nandy, Gianmarco Terrones, N. Arunachalam et al. · Scientific Data · 2022 · 117 citations · Full text