Materials Discovery — 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]
Di Chen, Yiwei Bai, Sebastian Ament, Wenting Zhao, Dan Guevarra, Lan Zhou, Bart Selman, R. Bruce van Dover, John M. Gregoire, Carla P. Gomes. Automating crystal-structure phase mapping by combining deep learning with constraint reasoning. Nat. Mach. Intell. 3(9): 812-822 (2021)
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
Junwen Bai, Yexiang Xue, Johan Bjorck, Ronan Le Bras, Brendan Rappazzo, Richard Bernstein, Santosh K. Suram, Robert Bruce van Dover, John M. Gregoire, Carla P. Gomes. Phase Mapper: Accelerating Materials Discovery with AI. AI Mag. 39(1): 15-26 (2018) [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.
2024
- Yingheng Wang, Shufeng Kong, John M. Gregoire, Carla P. Gomes. Conformal Crystal Graph Transformer with Robust Encoding of Periodic Invariance. AAAI 2024: 283-291 [pdf]
2023
- Yimeng Min, Ming-Chiang Chang, Shufeng Kong, John M. Gregoire, R. Bruce van Dover, Michael O. Thompson, Carla P. Gomes. Physically Informed Graph-Based Deep Reasoning Net for Efficient Combinatorial Phase Mapping. ICMLA 2023: 392-399 [pdf]
- Yuanqi Du, Yingheng Wang, Yining Huang, Jianan Canal Li, Yanqiao Zhu, Tian Xie, Chenru Duan, John M. Gregoire, Carla Pedro Gomes. M2Hub: Unlocking the Potential of Machine Learning for Materials Discovery. NeurIPS 2023 [pdf]
- Junwen Bai, Yuanqi Du, Yingheng Wang, Shufeng Kong, John M. Gregoire, Carla Gomes. Xtal2DoS: Attention-based Crystal to Sequence Learning for Density of States Prediction. CoRR abs/2302.01486 (2023) [pdf]
- Yuanqi Du, Yingheng Wang, Yining Huang, Jianan Canal Li, Yanqiao Zhu, Tian Xie, Chenru Duan, John M. Gregoire, Carla P. Gomes. M2Hub: Unlocking the Potential of Machine Learning for Materials Discovery. CoRR abs/2307.05378 (2023) [pdf]
- Ming-Chiang Chang, Sebastian Ament, Maximilian Amsler, Duncan R. Sutherland, Lan Zhou, John M. Gregoire, Carla P. Gomes, R. Bruce van Dover, Michael O. Thompson. Probabilistic Phase Labeling and Lattice Refinement for Autonomous Material Research. CoRR abs/2308.07897 (2023) [pdf]
2022
- 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]
- Junwen Bai, Yuanqi Du, Yingheng Wang, Shufeng Kong, John Gregoire, Carla P Gomes. Xtal2DoS: Attention-based Crystal to Sequence Learning for Density of States Prediction. NeurIPS 2022 AI for Science: Progress and Promises (2022). [pdf]
2021
- Di Chen, Yiwei Bai, Sebastian Ament, Wenting Zhao, Dan Guevarra, Lan Zhou, Bart Selman, R. Bruce van Dover, John M. Gregoire, Carla P. Gomes. Automating crystal-structure phase mapping by combining deep learning with constraint reasoning. Nat. Mach. Intell. 3(9): 812-822 (2021)
- 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 synthesis of metastable materials. CoRR abs/2101.07385 (2021) [pdf]
- Shufeng Kong, Dan Guevarra, Carla P. Gomes, John M. Gregoire. Materials Representation and Transfer Learning for Multi-Property Prediction. CoRR abs/2106.02225 (2021) [pdf]
- Di Chen, Yiwei Bai, Sebastian Ament, Wenting Zhao, Dan Guevarra, Lan Zhou, Bart Selman, R. Bruce van Dover, John M. Gregoire, Carla P. Gomes. Automating Crystal-Structure Phase Mapping: Combining Deep Learning with Constraint Reasoning. CoRR abs/2108.09523 (2021) [pdf]
- 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. CoRR abs/2110.11444 (2021). [pdf]
- 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]
2020
- Di Chen, Yiwei Bai, Wenting Zhao, Sebastian Ament, John M. Gregoire, Carla P. Gomes. Deep Reasoning Networks for Unsupervised Pattern De-mixing with Constraint Reasoning. ICML 2020: 1500-1509 [pdf]
- Duncan R. Sutherland, Aine Boyer Connolly, Maximilian Amsler, Ming-Chiang Chang, Katie Rose Gann, Vidit Gupta, Sebastian Ament, Dan Guevarra, John M. Gregoire, Carla P. Gomes, R. Bruce van Dover, Michael O. Thompson. Optical Identification of Materials Transformations in Oxide Thin Films. ACS Combinatorial Science (2020). [pdf]
2019
- Junwen Bai, Zihang Lai, Runzhe Yang, Yexiang Xue, John M. Gregoire, Carla P. Gomes. Imitation Refinement for X-ray Diffraction Signal Processing. ICASSP 2019: 3337-3341 [pdf]
- Sebastian Ament, John M. Gregoire, Carla P. Gomes. Exponentially-Modified Gaussian Mixture Model: Applications in Spectroscopy. CoRR abs/1902.05601 (2019) [pdf]
- Di Chen, Yiwei Bai, Wenting Zhao, Sebastian Ament, John M. Gregoire, Carla P. Gomes. Deep Reasoning Networks: Thinking Fast and Slow. CoRR abs/1906.00855 (2019) [pdf]
- Carla P. Gomes, Bart Selman, John M. Gregoire. Artificial intelligence for materials discovery. MRS Bulletin (2019). [pdf]
- 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]
2018
- Junwen Bai, Yexiang Xue, Johan Bjorck, Ronan Le Bras, Brendan Rappazzo, Richard Bernstein, Santosh K. Suram, Robert Bruce van Dover, John M. Gregoire, Carla P. Gomes. Phase Mapper: Accelerating Materials Discovery with AI. AI Mag. 39(1): 15-26 (2018) [pdf]
- Junwen Bai, Sebastian Ament, Guillaume Perez, John M. Gregoire, Carla P. Gomes. An Efficient Relaxed Projection Method for Constrained Non-negative Matrix Factorization with Application to the Phase-Mapping Problem in Materials Science. CPAIOR 2018: 52-62 [pdf]
- Junwen Bai, Runzhe Yang, Yexiang Xue, John M. Gregoire, Carla P. Gomes. Imitation Refinement. CoRR abs/1805.08698 (2018) [pdf]
2017
- Yexiang Xue, Junwen Bai, Ronan Le Bras, Brendan Rappazzo, Richard Bernstein, Johan Bjorck, Liane Longpre, Santosh K. Suram, Robert Bruce van Dover, John M. Gregoire, Carla P. Gomes. Phase-Mapper: An AI Platform to Accelerate High Throughput Materials Discovery. AAAI 2017: 4635-4643 [pdf]
- Junwen Bai, Johan Bjorck, Yexiang Xue, Santosh K. Suram, John M. Gregoire, Carla P. Gomes. Relaxation Methods for Constrained Matrix Factorization Problems: Solving the Phase Mapping Problem in Materials Discovery. CPAIOR 2017: 104-112 [pdf]
- 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]
2016
- Yexiang Xue, Junwen Bai, Ronan Le Bras, Brendan Rappazzo, Richard Bernstein, Johan Bjorck, Liane Longpre, Santosh K. Suram, Robert Bruce van Dover, John M. Gregoire, Carla P. Gomes. Phase-Mapper: An AI Platform to Accelerate High Throughput Materials Discovery. CoRR abs/1610.00689 (2016) [pdf]
2015
- Stefano Ermon, Ronan Le Bras, Santosh K. Suram, John M. Gregoire, Carla P. Gomes, Bart Selman, Robert Bruce van Dover. Pattern Decomposition with Complex Combinatorial Constraints: Application to Materials Discovery. AAAI 2015: 636-643 [pdf]
- Yexiang Xue, Stefano Ermon, Carla P. Gomes, Bart Selman. Uncovering Hidden Structure through Parallel Problem Decomposition for the Set Basis Problem. AAAI Workshop: Computational Sustainability 2015 [pdf]
- Yexiang Xue, Stefano Ermon, Carla P. Gomes, Bart Selman. Uncovering Hidden Structure through Parallel Problem Decomposition for the Set Basis Problem: Application to Materials Discovery. IJCAI 2015: 146-155 [pdf]
2014
- Ronan Le Bras, Richard Bernstein, John M. Gregoire, Santosh K. Suram, Carla P. Gomes, Bart Selman, R. Bruce van Dover. Challenges in Materials Discovery - Synthetic Generator and Real Datasets. AAAI 2014: 438-443 [pdf]
- Yexiang Xue, Stefano Ermon, Carla P. Gomes, Bart Selman. Uncovering Hidden Structure through Parallel Problem Decomposition. AAAI 2014: 3144-3145 [pdf]
- Ronan Le Bras, Carla P. Gomes, Bart Selman. On the Erdős Discrepancy Problem. CP 2014: 440-448 [pdf]
- Ronan Le Bras, Yexiang Xue, Richard Bernstein, Carla P. Gomes, Bart Selman. A Human Computation Framework for Boosting Combinatorial Solvers. HCOMP 2014: 121-132 [pdf]
- Stefano Ermon, Ronan Le Bras, Santosh K. Suram, John M. Gregoire, Carla P. Gomes, Bart Selman, Robert Bruce van Dover. Pattern Decomposition with Complex Combinatorial Constraints: Application to Materials Discovery. CoRR abs/1411.7441 (2014) [pdf]
2013
- Ronan LeBras, Richard Bernstein, Carla P. Gomes, Bart Selman, R. Bruce van Dover. Crowdsourcing Backdoor Identification for Combinatorial Optimization. IJCAI 2013: 2840-2847 [pdf]
- Marcelo Finger, Ronan LeBras, Carla P. Gomes, Bart Selman. Solutions for Hard and Soft Constraints Using Optimized Probabilistic Satisfiability. SAT 2013: 233-249 [pdf]
2012
- Stefano Ermon, Ronan LeBras, Carla P. Gomes, Bart Selman, R. Bruce van Dover. SMT-Aided Combinatorial Materials Discovery. SAT 2012: 172-185 [pdf]
2011
- Ronan LeBras, Theodoros Damoulas, John M. Gregoire, Ashish Sabharwal, Carla P. Gomes, R. Bruce van Dover. Constraint Reasoning and Kernel Clustering for Pattern Decomposition with Scaling. CP 2011: 508-522 [pdf]
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