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

מאת Janet, Jon Paul, Ramesh, Sahasrajit, Duan, Chenru, Kulik, Heather J.
הוצא לאור ב ACS Cent Sci (2020)

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

מאת Janet, Jon Paul, Duan, Chenru, Yang, Tzuhsiung, Nandy, Aditya, Kulik, Heather J.
הוצא לאור ב Chem Sci (2019)

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

מאת Taylor, Michael G., Yang, Tzuhsiung, Lin, Sean, Nandy, Aditya, Janet, Jon Paul, Duan, Chenru, Kulik, Heather J.
הוצא לאור ב J Phys Chem A (2020)