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

We discuss the paper Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models with the author Prof. Heather J. Kulik.

Papers discussed in this episode:

• (Main discussion) Duan, C.; Janet, J. P.; Liu, F.; Nandy, A.; Kulik, H. J. Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models. J. Chem. Theory Comput. 2019, 15 (4), 2331–2345. https://doi.org/10.1021/acs.jctc.9b00057.
• (More on uncertainty metrics in latent space) Janet, J. P.; Duan, C.; Yang, T.; Nandy, A.; Kulik, H. J. A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery. Chem. Sci. 2019, 10 (34), 7913–7922. https://doi.org/10.1039/C9SC02298H.
• (Follow-up paper with active learning) Janet, J. P.; Ramesh, S.; Duan, C.; Kulik, H. Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization. 2019. https://doi.org/10.26434/chemrxiv.11367572.v1.

Kulik group website: http://hjkgrp.mit.edu/