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publications
Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, and Heather J. Kulik (2018). "Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry." Industrial & Engineering Chemistry Research. 57(42). https://pubs.acs.org/doi/full/10.1021/acs.iecr.8b04015
Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning
Stefan Gugler, Jon Paul Janet, and Heather J. Kulik (2019). "Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry." chemRxiv. https://chemrxiv.org/articles/Enumeration_of_de_novo_Inorganic_Complexes_for_Chemical_Discovery_and_Machine_Learning/8279609
Gaussian Process-Based Refinement of Dispersion Corrections
Jonny Proppe, Stefan Gugler, Markus Reiher (2019). "Gaussian Process-Based Refinement of Dispersion Corrections." arXiv:1906.09342. https://arxiv.org/abs/1906.09342
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