Constraint Reasoning and Kernel Clustering for Pattern Decomposition with Scaling. - Ronan LeBras; Theodoros Damoulas; John M. Gregoire; Ashish Sabharwal; Carla P. Gomes; R. Bruce van Dover (CP, 2011)

Challenges in Materials Discovery - Synthetic Generator and Real Datasets. - Ronan Le Bras 001; Richard Bernstein; John M. Gregoire; Santosh K. Suram; Carla P. Gomes; Bart Selman; R. Bruce van Dover (AAAI, 2014)

Pattern Decomposition with Complex Combinatorial Constraints: Application to Materials Discovery. - Stefano Ermon; Ronan Le Bras 001; Santosh K. Suram; John M. Gregoire; Carla P. Gomes; Bart Selman; Robert Bruce van Dover (AAAI, 2015)

Phase-Mapper: An AI Platform to Accelerate High Throughput Materials Discovery. - Yexiang Xue; Junwen Bai; Ronan Le Bras 001; Brendan Rappazzo; Richard Bernstein; Johan Bjorck; Liane Longpre; Santosh K. Suram; Robert Bruce van Dover; John M. Gregoire; Carla P. Gomes (AAAI, 2017)

Relaxation Methods for Constrained Matrix Factorization Problems: Solving the Phase Mapping Problem in Materials Discovery. - Junwen Bai; Johan Bjorck; Yexiang Xue; Santosh K. Suram; John M. Gregoire; Carla P. Gomes (CPAIOR, 2017)

An Efficient Relaxed Projection Method for Constrained Non-negative Matrix Factorization with Application to the Phase-Mapping Problem in Materials Science. - Junwen Bai; Sebastian Ament; Guillaume Perez; John M. Gregoire; Carla P. Gomes (CPAIOR, 2018)

Phase Mapper: Accelerating Materials Discovery with AI. - Junwen Bai; Yexiang Xue; Johan Bjorck; Ronan Le Bras 001; Brendan Rappazzo; Richard Bernstein; Santosh K. Suram; Robert Bruce van Dover; John M. Gregoire; Carla P. Gomes (AI Mag., 2018)

Imitation Refinement. - Junwen Bai; Runzhe Yang; Yexiang Xue; John M. Gregoire; Carla P. Gomes (CoRR, 2018)

Imitation Refinement for X-ray Diffraction Signal Processing. - Junwen Bai; Zihang Lai; Runzhe Yang; Yexiang Xue; John M. Gregoire; Carla P. Gomes (ICASSP, 2019)

Computational sustainability: computing for a better world and a sustainable future. - Carla P. Gomes; Thomas G. Dietterich; Christopher Barrett; Jon Conrad; Bistra Dilkina; Stefano Ermon; Fei Fang 001; Andrew Farnsworth; Alan Fern; Xiaoli Z. Fern; Daniel Fink 002; Douglas H. Fisher; et al. (Commun. ACM, 2019)

Exponentially-Modified Gaussian Mixture Model: Applications in Spectroscopy. - Sebastian Ament; John M. Gregoire; Carla P. Gomes (CoRR, 2019)

Deep Reasoning Networks: Thinking Fast and Slow. - Di Chen 001; Yiwei Bai; Wenting Zhao 002; Sebastian Ament; John M. Gregoire; Carla P. Gomes (CoRR, 2019)

Deep Reasoning Networks for Unsupervised Pattern De-mixing with Constraint Reasoning. - Di Chen 001; Yiwei Bai; Wenting Zhao 002; Sebastian Ament; John M. Gregoire; Carla P. Gomes (ICML, 2020)

Autonomous synthesis of metastable materials. - 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 (CoRR, 2021)

Materials Representation and Transfer Learning for Multi-Property Prediction. - Shufeng Kong; Dan Guevarra; Carla P. Gomes; John M. Gregoire (CoRR, 2021)

Automating Crystal-Structure Phase Mapping: Combining Deep Learning with Constraint Reasoning. - Di Chen 001; Yiwei Bai; Sebastian Ament; Wenting Zhao 002; Dan Guevarra; Lan Zhou; Bart Selman; R. Bruce van Dover; John M. Gregoire; Carla P. Gomes (CoRR, 2021)

Automating crystal-structure phase mapping by combining deep learning with constraint reasoning. - Di Chen 001; Yiwei Bai; Sebastian Ament; Wenting Zhao 002; Dan Guevarra; Lan Zhou; Bart Selman; R. Bruce van Dover; John M. Gregoire; Carla P. Gomes (Nat. Mach. Intell., 2021)

Physically Informed Graph-Based Deep Reasoning Net for Efficient Combinatorial Phase Mapping. - Yimeng Min; Ming-Chiang Chang; Shufeng Kong; John M. Gregoire; R. Bruce van Dover; Michael O. Thompson; Carla P. Gomes (ICMLA, 2023)

M2Hub: Unlocking the Potential of Machine Learning for Materials Discovery. - Yuanqi Du; Yingheng Wang; Yining Huang; Jianan Canal Li; Yanqiao Zhu 001; Tian Xie; Chenru Duan; John M. Gregoire; Carla Pedro Gomes (NeurIPS, 2023)

Xtal2DoS: Attention-based Crystal to Sequence Learning for Density of States Prediction. - Junwen Bai; Yuanqi Du; Yingheng Wang; Shufeng Kong; John M. Gregoire; Carla Gomes 001 (CoRR, 2023)

Probabilistic Phase Labeling and Lattice Refinement for Autonomous Material Research. - 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 (CoRR, 2023)

Conformal Crystal Graph Transformer with Robust Encoding of Periodic Invariance. - Yingheng Wang; Shufeng Kong; John M. Gregoire; Carla P. Gomes (AAAI, 2024)