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Materials Discovery — Publications

All publications

Selected Journal Publications

Shufeng Kong, Francesco Ricci, Dan Guevarra, Jeffrey B. Neaton, Carla P. Gomes, John M. Gregoire. Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings. Nature Communications (2022). [pdf]


, , , , , , , , , . Automating crystal-structure phase mapping by combining deep learning with constraint reasoning. Nat. Mach. Intell. 3(9): 812-822 ()


Sebastian Ament, Maximilian Amsler, Duncan R. Sutherland, Ming-Chiang Chang, Dan Guevarra, Aine B. Connolly, John M. Gregoire, Michael O. Thompson, Carla P. Gomes, R. Bruce van Dover. Autonomous materials synthesis via hierarchical active learning of nonequilibrium phase diagrams. Science Advances (2021). [pdf]


Carla P. Gomes, Daniel Fink, R. Bruce van Dover, John M. Gregoire. Computational sustainability meets materials science. Nature Reviews Materials (2021). [pdf]


Shufeng Kong, Dan Guevarra, Carla P. Gomes, John M. Gregoire. Materials representation and transfer learning for multi-property prediction. Applied Physics Reviews (2021). [pdf]


Carla P. Gomes, Bart Selman, John M. Gregoire. Artificial intelligence for materials discovery. MRS Bulletin (2019). [pdf]

Invited paper


Sebastian E. Ament, Helge S. Stein, Dan Guevarra, Lan Zhou, Joel A. Haber, David A. Boyd, Mitsutaro Umehara, John M. Gregoire, Carla P. Gomes. Multi-component background learning automates signal detection for spectroscopic data. npj Computational Materials (2019). [pdf]


Carla P. Gomes, Junwen Bai, Yexiang Xue, Johan Björck, Brendan Rappazzo, Sebastian Ament, Richard Bernstein, Shufeng Kong, Santosh K. Suram, R. Bruce van Dover, John M. Gregoire. CRYSTAL: a multi-agent AI system for automated mapping of materials' crystal structures. MRS Communications (2019). [pdf]

CRYSTAL selected as No. 4 on Top Ten "Coolest Science, Technology Advances" in 2019


, , , , , , , , , . Phase Mapper: Accelerating Materials Discovery with AI. AI Mag. 39(1): 15-26 () [pdf]

Cover article and innovative AI award at IAAI 2017


Santosh K. Suram, Yexiang Xue, Junwen Bai, Ronan Le Bras, Brendan Rappazzo, Richard Bernstein, Johan Bjorck, Lan Zhou, R. Bruce van Dover, Carla P. Gomes, John M. Gregoire. Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V-Mn-Nb Oxide System. ACS Combinatorial Science (2017). [pdf]

ACS Editors' Choice and cover article


Publications By Year

This publication list is mostly from my DBLP profile. Email me if you'd like a copy of one of my publications not included here.

2023

2022

2021

2020

2019

2018

2017

2016

2015

2014

2013

2012

2011

Contact Information

Dept. Computer Science
353 Gates Hall
Cornell University
Ithaca, NY 14853 USA

Faculty of Computing and Information Science
Dept. Information Science
Dyson School of Applied Economics and Management

607-255-9189 (voice); 607-255-4428 (fax)
gomes at cs.cornell.edu
http://www.cs.cornell.edu/gomes