Biblio

Found 67 results
2021
D. Schwalbe-Koda and Gómez-Bombarelli, R., Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites, The Journal of Chemical Physics, vol. 154, p. 174109, 2021.
S. Mohapatra, An, J., and Gómez-Bombarelli, R., Chemistry-informed Macromolecule Graph Representation for Similarity Computation and Supervised Learning, arXiv: 2103.02565, pp. 1–25, 2021.
D. Schwalbe-Koda, Corma, A., Román-Leshkov, Y., Moliner, M., and Gómez-Bombarelli, R., Data-driven design of bi-selective OSDAs for intergrowth zeolites, ChemRxiv, 2021.
C. K. Schissel, Mohapatra, S., Wolfe, J. M., Fadzen, C. M., Bellovoda, K., Wu, C. - L., Wood, J. A., Malmberg, A. B., Loas, A., Gómez-Bombarelli, R., and Pentelute, B. L., Deep learning to design nuclear-targeting abiotic miniproteins, Nature Chemistry, 2021.
D. Schwalbe-Koda, Tan, A. Rui, and Gomez-Bombarelli, R., Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks, Nature Communications, vol. 12, p. 5104, 2021.
S. Axelrod, Shakhnovich, E., and Gómez-Bombarelli, R., Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential, arxiv:2108.04879, 2021.
K. P. Greenman, Green, W. H., and Gómez-Bombarelli, R., Multi-fidelity prediction of molecular optical peaks with deep learning, ChemRxiv, 2021.
D. Schwalbe-Koda, Kwon, S., Paris, C., Bello-Jurado, E., Jensen, Z., Olivetti, E., Willhammar, T., Corma, A., Román-Leshkov, Y., Moliner, M., and Gomez-Bombarelli, R., A priori control of zeolite phase competition and intergrowth with high-throughput simulations, Science, p. eabh3350, 2021.
D. Schwalbe-Koda and Gómez-Bombarelli, R., Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms, The Journal of Physical Chemistry C, vol. 125 (5), pp. 3009-3017, 2021.
2020
S. Jun Ang, Wang, W., Schwalbe-Koda, D., Axelrod, S., and Gómez-Bombarelli, R., Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces, 2020.
W. Wang, Yang, T., Harris, W. Hunt, and Gómez-Bombarelli, R., Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids, Chemical Communications, 2020.
S. Mohapatra, Hartrampf, N., Poskus, M., and Loas, A., Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis, 2020.
W. Wang, Axelrod, S., and Gómez-Bombarelli, R., Differentiable Molecular Simulations for Control and Learning, 2020.
D. Schwalbe-Koda and Gómez-Bombarelli, R., Generative Models for Automatic Chemical Design, in Machine Learning Meets Quantum Physics, K. T. Schütt, Chmiela, S., O. von Lilienfeld, A., Tkatchenko, A., Tsuda, K., and Müller, K. - R. Cham: Springer International Publishing, 2020, pp. 445 - 467.
S. Axelrod and Gómez-Bombarelli, R., GEOM: Energy-annotated molecular conformations for property prediction and molecular generation, arXiv preprint arXiv:2006.05531, 2020.
C. K. Schissel, Mohapatra, S., Wolfe, J. M., Fadzen, C. M., Bellovoda, K., Wu, C. - L., Wood, J. A., Malmberg, A. B., Loas, A., Gómez-Bombarelli, R., and Pentelute, B. L., Interpretable Deep Learning for De Novo Design of Cell-Penetrating Abiotic Polymers, bioRxiv, 2020.
S. Axelrod and Gómez-Bombarelli, R., Molecular machine learning with conformer ensembles, arXiv:2012.08452, 2020.
B. Qiao, Mohapatra, S., Lopez, J., Leverick, G., Tatara, R., Shibuya, Y., Jiang, Y., France-Lanord, A., Grossman, J. C., Gómez-Bombarelli, R., Johnson, J., and Shao-Horn, Y., Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethyleneglycol-Based Lithium Electrolytes, ACS Central Science, 2020.
S. Mohapatra, Yang, T., and Gomez-Bombarelli, R., Reusability report: Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks, Nature Machine Intelligence, vol. 2, pp. 749–752, 2020.
J. Ruza, Wang, W., Schwalbe-Koda, D., Axelrod, S., Harris, W. Hunt, and Gómez-Bombarelli, R., Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks, 2020.
2016
R. Gómez-Bombarelli, Wei, J. N., Duvenaud, D., Hernández-Lobato, J. Miguel, Sánchez-Lengeling, B., Sheberla, D., Aguilera-Iparraguirre, J., Hirzel, T. D., Adams, R. P., and Aspuru-Guzik, A., Automatic chemical design using a data-driven continuous representation of molecules, ACS Central Science, p. acscentsci.7b00572, 2016.
S. Noimark, Salvadori, E., Gómez-Bombarelli, R., MacRobert, A. J., Parkin, I. P., and Kay, C. W. M., Comparative study of singlet oxygen production by photosensitiser dyes encapsulated in silicone: Towards rational design of anti-microbial surfaces, Physical Chemistry Chemical Physics, vol. 18, 2016.
R. Gómez-Bombarelli, Aguilera-Iparraguirre, J., Hirzel, T. D., Duvenaud, D., Maclaurin, D., Blood-Forsythe, M. A., Chae, H. S., Einzinger, M., Ha, D. - G., Wu, T., Markopoulos, G., Jeon, S., Kang, H., Miyazaki, H., Numata, M., Kim, S., Huang, W., Hong, S. I., Baldo, M., Adams, R. P., and Aspuru-Guzik, A., Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach, Nature Materials, vol. 15, 2016.
A. Fruchtman, Gómez-Bombarelli, R., Lovett, B. W., and Gauger, E. M., Photocell optimization using dark state protection, Physical Review Letters, vol. 117, 2016.
K. Lin, Gómez-Bombarelli, R., Beh, E. S., Tong, L., Chen, Q., Valle, A., Aspuru-Guzik, A., Aziz, M. J., and Gordon, R. G., A redox-flow battery with an alloxazine-based organic electrolyte, Nature Energy, vol. 1, 2016.
R. Gómez-Bombarelli, Aguilera-Iparraguirre, J., Hirzel, T. D., Ha, D. - G., Einzinger, M., Wu, T., Baldo, M. A., and Aspuru-Guzik, A., 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, vol. 9941.
2012
M. T. Pérez-Prior, Gómez-Bombarelli, R., González-Sánchez, M. I., and Valero, E., Biocatalytic oxidation of phenolic compounds by bovine methemoglobin in the presence of H\textlessinf\textgreater2\textless/inf\textgreaterO\textlessinf\textgreater2\textless/inf\textgreater: Quantitative structure-activity relationships}, Journal of Hazardous Materials, vol. 241-242, 2012.
M. González-Pérez, Gómez-Bombarelli, R., Arenas-Valgañõn, J., Pérez-Prior, M. T., García-Santos, M. P., Calle, E., and Casado, J., Connecting the chemical and biological reactivity of epoxides, Chemical Research in Toxicology, vol. 25, 2012.
R. Gómez-Bombarelli, Calle, E., and Casado, J., DNA damage by genotoxic hydroxyhalofuranones: An in silico approach to MX, Environmental Science and Technology, vol. 46, 2012.
R. Gómez-Bombarelli, González-Pérez, M., Calle, E., and Casado, J., Erratum: Potential of the NBP method for the study of alkylation mechanisms: NBP as a DNA-model (Chemical Research in Toxicology (2012) 25:6 (1176-1191) DOI: 10.1021/tx300065v), Chemical Research in Toxicology, vol. 25, 2012.
R. Gómez-Bombarelli, González-Pérez, M., Pérez-Prior, M. T., Calle, E., and Casado, J., Genotoxic halofuranones in water: Isomerization and acidity of mucohalic acids, Journal of Physical Organic Chemistry, vol. 25, 2012.
R. Goýmez-Bombarelli, González-Pérez, M., Calle, E., and Casado, J., Potential of the NBP method for the study of alkylation mechanisms: NBP as a DNA-model, Chemical Research in Toxicology, vol. 25, 2012.
J. Arenas-Valgañõn, Gómez-Bombarelli, R., González-Pérez, M., González-Jiménez, M., Calle, E., and Casado, J., Taurine-nitrite interaction as a precursor of alkylation mechanisms, Food Chemistry, vol. 134, 2012.
2009
J. A. Manso, Pérez-Prior, M. T., Gómez-Bombarelli, R., González-Pérez, M., Céspedes, F., García-Santos, M. P., Callea, E., and Casado, J., Alkylating potential of N-phenyl-N-nitrosourea, Journal of Physical Organic Chemistry, vol. 22, 2009.
R. Gómez-Bombarelli, González-Pérez, M., Pérez-Prior, M. T., Calle, E., and Casado, J., Computational calculation of equilibrium constants: Addition to carbonyl compounds, Journal of Physical Chemistry A, vol. 113, 2009.
R. Gómez-Bombarelli, González-Pérez, M., Pérez-Prior, M. T., Calle, E., and Casado, J., Computational study of the acid dissociation of esters and lactones. A case study of diketene, Journal of Organic Chemistry, vol. 74, 2009.
R. Gómez-Bombarelli, González-Pérez, M., Pérez-Prior, M. T., Manso, J. A., Calle, E., and Casado, J., Kinetic study of the neutral and base hydrolysis of diketene, Journal of Physical Organic Chemistry, vol. 22, 2009.
M. T. Pérez-Prior, Manso, J. A., Gómez-Bombarelli, R., González-Pérez, M., Céspedes, I. F., García-Santos, M. P., Calle, E., and Casado, J., Solvent effects in the decomposition reaction of some products formed by the reaction of sorbic acid with sodium nitrite: 1, 4-dinitro-2-methylpyrrole and ethylnitrolic acid, Journal of Physical Organic Chemistry, vol. 22, 2009.
M. T. Pérez-Prior, Gómez-Bombarelli, R., González-Pérez, M., Manso, J. A., García-Santos, M. P., Calle, E., and Casado, J., Sorbate-nitrite interactions: Acetonitrile oxide as an alkylating agent, Chemical Research in Toxicology, vol. 22, 2009.