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

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

2 November 2021

Heather J. Kulik

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

13 / 13 papers shown

Title
MOFSimplify: Machine Learning Models with Extracted Stability Data of Three Thousand Metal-Organic Frameworks Aditya Nandy Gianmarco G. Terrones N. Arunachalam Chenru Duan D. Kastner Heather J. Kulik AI4CE 45 29 0 16 Sep 2021
Deciphering Cryptic Behavior in Bimetallic Transition Metal Complexes with Machine Learning Michael G. Taylor Aditya Nandy Connie C. Lu Heather J. Kulik 35 8 0 29 Jul 2021
Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks Aditya Nandy Chenru Duan Heather J. Kulik AI4CE 39 118 0 24 Jun 2021
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles Chenru Duan Shuxin Chen Michael G. Taylor Fan Liu Heather J. Kulik AI4CE 42 18 0 24 Jun 2021
Learning the exchange-correlation functional from nature with fully differentiable density functional theory M. F. Kasim S. Vinko 119 67 0 08 Feb 2021
A Two-stage Framework for Compound Figure Separation Weixin Jiang Eric S. Schwenker Trevor Spreadbury N. Ferrier Maria K. Y. Chan O. Cossairt 25 10 0 25 Jan 2021
Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning Masashi Tsubaki T. Mizoguchi 47 37 0 16 Nov 2020
Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics Li Li Stephan Hoyer Ryan Pederson Ruoxi Sun E. D. Cubuk Patrick F. Riley K. Burke AI4CE 58 122 0 17 Sep 2020
Big-Data Science in Porous Materials: Materials Genomics and Machine Learning Kevin Maik Jablonka D. Ongari S. M. Moosavi B. Smit AI4CE 68 357 0 18 Jan 2020
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 208 456 0 16 Sep 2019
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller R. Maurer AI4CE 75 389 0 24 Jun 2019
Inorganic Materials Synthesis Planning with Literature-Trained Neural Networks Edward J. Kim Z. Jensen Alexander van Grootel Kevin Huang Matthew Staib ... Haw-Shiuan Chang Emma Strubell Andrew McCallum Stefanie Jegelka E. Olivetti 64 115 0 31 Dec 2018
By-passing the Kohn-Sham equations with machine learning Felix Brockherde Leslie Vogt Li Li M. Tuckerman K. Burke K. Müller AI4CE 64 606 0 09 Sep 2016