2020

Schwalbe-Koda D, Gómez-Bombarelli R. Generative Models for Automatic Chemical Design. In: Schütt KT, Chmiela S, O. von Lilienfeld A, Tkatchenko A, Tsuda K, Müller K-R. Machine Learning Meets Quantum Physics [Internet]. Cham: Springer International Publishing; 2020. pp. 445 - 467. https://doi.org/10.1007/978-3-030-40245-7_21
Axelrod S, Gómez-Bombarelli R. GEOM: Energy-annotated molecular conformations for property prediction and molecular generation. arXiv preprint arXiv:2006.05531 [Internet]. 2020;. https://arxiv.org/pdf/2006.05531.pdf
Qiao B, Mohapatra S, Lopez J, Leverick G, Tatara R, Shibuya Y, et al.. Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethyleneglycol-Based Lithium Electrolytes. ACS Central Science [Internet]. 2020;. https://doi.org/10.1021/acscentsci.0c00475
Mohapatra S, Hartrampf N, Poskus M, Loas A. Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis. [Internet]. 2020;. https://chemrxiv.org/articles/preprint/Deep_Learning_for_Prediction_and_Optimization_of_Fast-Flow_Peptide_Synthesis/12649343
Ang SJun, Wang W, Schwalbe-Koda D, Axelrod S, Gómez-Bombarelli R. Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces. [Internet]. 2020;. https://chemrxiv.org/articles/Active_Learning_Accelerates_Ab_Initio_Molecular_Dynamics_on_Pericyclic_Reactive_Energy_Surfaces/11910948
Wang W, Yang T, Harris WHunt, Gómez-Bombarelli R. Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids. Chemical Communications [Internet]. 2020;. http://pubs.rsc.org/en/Content/ArticleLanding/2020/CC/D0CC03512B
Wang W, Axelrod S, Gómez-Bombarelli R. Differentiable Molecular Simulations for Control and Learning. [Internet]. 2020;. http://arxiv.org/abs/2003.00868
Schissel CK, Mohapatra S, Wolfe JM, Fadzen CM, Bellovoda K, Wu C-L, et al.. Interpretable Deep Learning for De Novo Design of Cell-Penetrating Abiotic Polymers. bioRxiv [Internet]. 2020;. https://www.biorxiv.org/content/10.1101/2020.04.10.036566v1
Ruza J, Wang W, Schwalbe-Koda D, Axelrod S, Harris WHunt, Gómez-Bombarelli R. Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks [Internet]. 2020. https://arxiv.org/abs/2007.14144

2019

Aykol M, Hummelshøj JS, Anapolsky A, Aoyagi K, Bazant MZ, Bligaard T, et al.. The Materials Research Platform: Defining the Requirements from User Stories. Matter. 2019;1(6):1433 - 1438.
Wang W, Gómez-Bombarelli R. Coarse-graining auto-encoders for molecular dynamics. NPJ Computational Materials. 2019;5(1):125.
Schwalbe-Koda D, Jensen Z, Olivetti E, Gómez-Bombarelli R. Graph similarity drives zeolite diffusionless transformations and intergrowth. Nature Materials. 2019;18:1177 - 1179.
Tabor DP, Gómez-Bombarelli R, Tong L, Gordon RG, Aziz MJ, Aspuru-Guzik A. Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries. J. Mater. Chem. A. 2019;7:12833-12841.

2018

Gómez-Bombarelli R, Wei JN, Duvenaud D, Hernández-Lobato JMiguel, Sánchez-Lengeling B, Sheberla D, et al.. Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules. ACS Central Science. 2018;4(2):268 - 276.
Gómez-Bombarelli R. Reaction: The Near Future of Artificial Intelligence in Materials Discovery. Chem [Internet]. Elsevier; 2018;4(6):1189 - 1190. http://dx.doi.org/10.1016/j.chempr.2018.05.021

2017

Tong L, Chen Q, Wong AA, Gómez-Bombarelli R, Aspuru-Guzik A, Gordon RG, et al.. UV-Vis spectrophotometry of quinone flow battery electrolyte for: In situ monitoring and improved electrochemical modeling of potential and quinhydrone formation. Physical Chemistry Chemical Physics. 2017;19.
Ihn S-G, Lee N, Jeon SO, Sim M, Kang H, Jung Y, et al.. An Alternative Host Material for Long-Lifespan Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence. Advanced Science. 2017;4.
Gerhardt MR, Tong L, Gómez-Bombarelli R, Chen Q, Marshak MP, Galvin CJ, et al.. Anthraquinone Derivatives in Aqueous Flow Batteries. Advanced Energy Materials. 2017;7.

2016

Gómez-Bombarelli R, Aguilera-Iparraguirre J, Hirzel TD, Ha D-G, Einzinger M, Wu T, et al.. Turbocharged molecular discovery of OLED emitters: From high-throughput quantum simulation to highly efficient TADF devices. In Proceedings of SPIE - The International Society for Optical Engineering. 2016.
Lin K, Gómez-Bombarelli R, Beh ES, Tong L, Chen Q, Valle A, et al.. A redox-flow battery with an alloxazine-based organic electrolyte. Nature Energy. 2016;1.

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