Computational Laboratory for Energy And Nanoscience

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Publications

  • K. Ryczko, S.J. Wetzel, R.G. Melko, I. Tamblyn, "Orbital-Free Density Functional Theory with Small Datasets and Deep Learning", [(open access link)] submitted (2021)

    Manuscript Summary

  • P. Abdolghader, A. Ridsdale, T. Grammatikopoulos, F. Légaré, A. Stolow, A.F. Pegoraro, I. Tamblyn, "One-shot Hyperspectral Image Enhancement, Segmentation and De-Noising in Stimulated Raman Microscopy", [(open access link)] submitted (2021)

    Manuscript Summary

  • M. Aldeghi, F. Hase, R.J. Hickman, I. Tamblyn, A. Aspuru-Guzik, "Golem: An algorithm for robust experiment and process optimization", [(open access link)] submitted (2021)

    Manuscript Summary

  • K. Mills, I. Tamblyn, "Weakly-supervised multi-class object localization using only object counts as labels", [(open access link)] submitted (2021)

    Manuscript Summary

  • M. Lytova, M. Spanner, I. Tamblyn, "Deep learning and high harmonic generation", [(open access link)] submitted (2021)

    Manuscript Summary

  • C. Casert, T. Vieijra, S. Whitelam, I. Tamblyn, "Dynamical large deviations of two-dimensional kinetically constrained models using a neural-network state ansatz", [(open access link)] submitted (2021)

    Manuscript Summary

  • C. Casert, K. Mills, T Vieijra, J Ryckebusch, and I. Tamblyn, "Optical lattice experiments at unobserved conditions and scales through generative adversarial deep learning", submitted [(open access link)] (2021)


  • Manuscript Summary

  • C. Beeler, U. Yahorau, R. Coles, K. Mills, S. Whitelam, and I. Tamblyn, "Optimizing thermodynamic trajectories using evolutionary reinforcement learning", submitted [(open access link)] (2021)


  • Manuscript Summary

  • S. Whitelam, V. Selin, S.-W. Park, I. Tamblyn, "Correspondence between neuroevolution and gradient descent", submitted [(open access link)] (2021)


  • Manuscript Summary

  • H. Choubisa*, P. Todorovic*, J.M. Pina, D.H. Parmar, O. Voznyy, I. Tamblyn, E. Sargent, "Interpretable discovery of new semiconductors with machine learning", submitted [(open access link)] (2021)



  • Manuscript Summary

  • S. Wetzel, K. Ryczko, R. Melko, I. Tamblyn, "Twin Neural Network Regression", submitted [(open access link)] (2021)



  • Manuscript Summary


  1. S. Whitelam, I. Tamblyn, "Neuroevolutionary learning of particles and protocols for self-assembly", [(open access link)] accepted, Physical Review Letters, (2021)

    Manuscript Summary

  2. C.G. Tetsassi Feugmo, K. Ryczko, A. Anand, C. Veer Singh, and I. Tamblyn, "Neural evolution structure generation: High Entropy Alloys", [(open access link)] accepted (2021)

    Manuscript Summary

  3. C. Bellinger, R. Coles, M. Crowley, I. Tamblyn, "Active Measure Reinforcement Learning for Observation Cost Minimization", submitted [(open access link)] (2021)

    Manuscript Summary

  4. P. Friederich, M. Krenn, I. Tamblyn, A. Aspuru-Guzik, "Scientific intuition inspired by machine learning generated hypotheses", accepted Machine Learning: Science and Technology, [(open access link)] (2021)


    Manuscript Summary

  5. K. Sprague, J. Carrasquilla, S. Whitelam, and I. Tamblyn, "Watch and learn -- a generalized approach for transferrable learning in deep neural networks via physical principles", Machine Learning: Science and Technology, 2, 2 [MLST (open access link)] (2021)


  6. Manuscript Summary

  7. K. Ryczko, P. Darancet, I. Tamblyn, "Inverse Design of a Graphene-Based Quantum Transducer via Neuroevolution", J. Phys. Chem. C, 124, 48, 26117-26123 [J. Phys. Chem. C. (open access link)] (2020)


    Manuscript Summary

  8. K. Mills, C. Casert, I. Tamblyn, "Adversarial generation of mesoscale surface from small scale chemical motifs", J. Phys. Chem. C, 124, 42, 23158-23163, [J. Phys. Chem. C (open access NeurIPS 2019 workshop)] (2020)


  9. Manuscript Summary

  10. K. Mills, P. Ronagh, and I. Tamblyn, "Controlled Online Optimization Learning (COOL): Finding the ground state of spin Hamiltonians with reinforcement learning", Nature Machine Intelligence, 2, 509-517 [(open access link)] (2020), Cover Article


  11. == News coverage ==

  12. N. A. Rice, W. J. Bodnaryk, I. Tamblyn, Z. J. Jakubek, J. Lefebvre, G. Lopinski, A. Adronov, and C. M. Homenick, "Noncovalent Functionalization of Boron Nitride Nanotubes Using Poly(2,7-carbazole)s", J. Poly. Sci, 58, 13, [JPS] (2020)

    Manuscript Summary

  13. S. Whitelam, D. Jacobson, and I. Tamblyn, "Evolutionary reinforcement learning of dynamical large deviations, J. Chem. Phys. 153, 044113 [JCP (open access link)] (2020)

    Manuscript Summary

  14. Hitarth Choubisa, M. Askerka, K. Ryczko, O. Voznyy, K. Mills, I. Tamblyn, and E.H. Sargent, "Crystal Site Feature Embedding Enables Exploration of Large Chemical Spaces", Matter 3, 1 [Matter], (2020)


  15. Manuscript Summary

  16. S. Whitelam, I. Tamblyn, "Learning to grow: control of materials self-assembly using evolutionary reinforcement learning", Phys. Rev. E, 101, 052604 [PRE(open access link)] (2020)


  17. Manuscript Summary

  18. C. Bellinger, R. Coles, M. Crowley I. Tamblyn, "Reinforcement Learning in a Physics-Inspired Semi-Markov Environment", accepted, CanadianAI [(open access link)] (2020)

  19. Manuscript Summary


  20. K. Ryczko, D. Strubbe, and I. Tamblyn, "Deep learning and density functional theory", Phys. Rev. A 100, 022512 [PRA (open access link)] (2019)



  21. Manuscript Summary


  22. K. Mills, I. Luchak, K. Ryczko, A. Domurad, C. Beeler, and I. Tamblyn, "Extensive deep neural networks for transferring small scale learning to large scale systems", Chemical Science, 10, 15, 4119-4354, [Chemical Science (open access link)] (2019), Cover Article

  23. Code examples here

    Manuscript Summary

  24. M. E. C. Pascuzzi, E. Selinger A. Sacco, M. Castellino, P. Rivolo, S. Henrandez, G. Lopinski, I. Tamblyn, R. Nasi, S. Esposito, M. Manzoli, B. Bonelli, and M. Armandia, "Beneficial effect of iron addition on the catalytic activity of electrodeposited MnOx films in the water oxidation reaction", Electrochimica Acta 284, 294-302, [EA] (2018)


  25. Manuscript Summary

  26. K. Ryczko, K. Mills, I. Luchak, C. Homenick, and I. Tamblyn, "Convolutional neural networks for atomistic systems", accepted, Computational Materials Science, [Comp. Mat. Sci. (open access link)] (2018)


  27. Manuscript Summary

  28. K. Mills and I. Tamblyn, "Deep neural networks for learning operators through observation: the case of the 2d spin models", Phys. Rev. E 97, 032119, [PRE (open access link)] (2018)


  29. Manuscript Summary

  30. K. Mills, M. Spanner, and I. Tamblyn, "Deep learning and the Schrodinger equation", Phys. Rev. A 96, 042113, [PRA (open access link)], Editor's Suggestion, (2017)


  31. Manuscript Summary

  32. I. Tamblyn, "The electronic structure of nanoscale interfaces", Molecular Simulation, 43, 10-11, [Mol. Sim.] (2017)
  33. Y. Chen, I. Tamblyn, and S.Y. Quek, "Energy Level Alignment at Hybridized Organic-Metal Interfaces: The Role of Many-Electron Effects", accepted, J. Phys. Chem. C., [JPC] (2017)

  34. N. Portman & I. Tamblyn "Sampling algorithms for validation of supervised learning models for Ising-like systems", Journal of Computational Physics, 350, 871-890, [JCP (open access link)] (2017)


  35. Manuscript Summary

  36. K. Ryczko & I. Tamblyn "Structural characterizations of water-metal interfaces", Phys. Rev. B 96, 064104, [PRB (open access link)] (2017)


  37. Manuscript Summary

  38. K. Ryczko, A. Domurad, N. Buhagiar, and I. Tamblyn, "hashkat: Large-scale simulations of online social networks", Soc. Netw. Anal. Min. 7:4, [SNA (open access link)] (2017)


  39. Manuscript Summary

  40. G. Gupta, M. Radhakrishna, I. Tamblyn, D. QH Tran, M. Besemann, A. Thonnagith, M.F. Elgueta, M.E. Robitaille, R.J. Finlayson, "A randomized comparison between neurostimulation- and ultrasound-guided lateral femoral cutaneous nerve block", accepted Army Medical Dept. J., (2016)
  41. S Whitelam, I. Tamblyn, J.P. Garrahan, and P.H. Beton, "Emergent rhombus tilings from molecular interactions with M-fold rotational symmetry", Phys. Rev. Lett., 114, 115702 [PRL (open access link)] (2015) Cover article

  42. S. Choing, A. J. Francis, G. Clendenning*, M. Schuurman, Roger D. Sommer, I. Tamblyn, W.W. Weare, and T. Cuk, "Long-Lived LMCT in a d0 Vanadium(V) Complex by Internal Conversion to a State of 3dxy Character", J. Phys. Chem. C, 2015, 119 (30), 17029-17038, (2015) Cover article



  43. Manuscript Summary

  44. I. Tamblyn, S. Refaely-Abramson, J.B. Neaton, and L. Kronik, "Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional", J. Phys. Chem. Lett., 5, 2734, [JPCL] (2014)

  45. S.G. Srinivasan, N. Goldman, I. Tamblyn, S. Hamel, and M. Gaus, "A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions", J. Phys. Chem. A, 118, 5520-5528 [JPCA] (2014)

  46. S. Whitelam, I. Tamblyn, T.K. Haxton, M.B. Wieland, N.R. Champness, J.P. Garrahan, and P.H. Beton, "Common physical framework explains phase behavior and dynamics of atomic, molecular and polymeric network-formers", Phys. Rev. X 4, 011044, [PRX (open access link)] (2014)

  47. N. Goldman, I. Tamblyn, "Prebiotic chemistry within a simple impacting icy mixture", Journal of Physical Chemistry A, 117 (24), 5124-5131, [JPCA], (2013), Cover article


  48. == News coverage ==

  49. T.K. Haxton, H. Zho, I. Tamblyn, D. Eom, Z. Hu, J.B. Neaton, T.F. Heinz, and S. Whitelam, "Competing thermodynamic and dynamic factors select molecular assemblies on a gold surface", Phys. Rev. Lett., 111, 265701 [PRL (open access link)] (2013)

  50. M. Yu, P. Doak, I. Tamblyn, and J.B. Neaton, "Theoretical design of redox levels of thiophene on functionalized light-absorbing semiconductor surfaces", J. Phys. Chem. Lett., 4, 1701-1706, [JPCL], (2013)

  51. S. Sharifzadeh, I. Tamblyn, P. Doak, P. Darancet, and J.B. Neaton, "Quantitative Molecular Orbital Energies within a G0W0 Approximation", European Physical Journal B, [EPJB (open access link)], (2012)

  52. G. Li, I. Tamblyn, V. Cooper and J.B. Neaton, "Molecular Adsorption on Metal Surfaces with a van der Waals Density Functional", Phys. Rev. B 85, 121409(R), [PRB (open access link)], (2012)

  53. S. Whitelam, I. Tamblyn, P.H. Beton and J.P. Garrahan, "Random and ordered phases of off-lattice rhombus tiles", Physical Review Letters, 108, 035702, [PRL (open access link)], (2012)

  54. I. Tamblyn, P. Darancet, S.Y. Quek, S.A. Bonev, and J.B. Neaton, "Electronic energy level alignment at metal-molecule interfaces with a GW approach", Phys. Rev. B 84, 201402(R), [PRB (open access link)], (2011)

  55. A. Biller, I. Tamblyn, J.B. Neaton, and L. Kronik, "Electronic level alignment at a metal-molecule interface from a short-range hybrid functional", J. Chem. Phys. 135, 164706, [JCP] (2011)

  56. M.A. Morales, L.X. Benedict, D.S. Clark, E. Schwegler, I. Tamblyn, S.A. Bonev, A.A. Correa, S. W. Haan, "Ab initio equation of state of hydrogen for inertial fusion applications", High Energy Density Physics 8, 1, (2011)

  57. I. Tamblyn and S.A. Bonev "Structure and phase boundaries of compressed liquid hydrogen", Physical Review Letters, 104, 065702, [PRL (open access link)] (2010). PRL Editor's Suggestion; featured in Physics

  58. I. Tamblyn and S.A. Bonev "A note on the metallization of compressed liquid hydrogen", Journal of Chemical Physics, 132, 134503, [JCP (open access link)] (2010)

  59. M. Dell'Angela, G. Kladnik, A. Cossaro, A. Verdini, M. Kamenetska, I. Tamblyn, S.Y. Quek, J.B. Neaton, D. Cvetko, A. Morgante, L. Venkataraman "Relating Energy Level Alignment and Amine-Linked Molecular Junction Conductance", Nano Lett., 10 (7), pp 2470-2474, (2010)

  60. I. Tamblyn, J.-Y. Raty, S.A. Bonev "Tetrahedral clustering in molten lithium under pressure", Physical Review Letters, 101, 075703 (2008). Cover article

  61. B. Militzer, W.B. Hubbard, J. Vorberger, I. Tamblyn, and S.A. Bonev "Massive core in Jupiter predicted from first-principles simulations", Astrophysical Journal Letters, 688: L45-L48 (2008)


  62. I. Tamblyn and S.A. Bonev "Exploring the high pressure phase diagrams of light elements using large scale ab-initio molecular dynamics simulations", HPCS, pp. 154-160, 22nd International Symposium on High Performance Computing Systems and Applications (2008)
  63. J. Vorberger, I. Tamblyn, B. Militzer, S.A. Bonev "Hydrogen-Helium Mixtures in the Interiors of Giant Planets", Phys. Rev. B, 75, 024206 (2007)

  64. I. Tamblyn, J. Vorberger, B. Militzer, S.A. Bonev, "Inside the Jovian atmosphere: Hydrogen and Helium at extreme conditions", Physics in Canada, 63, 3, 133, Cover article (2007)
  65. J. Vorberger, I. Tamblyn, S.A. Bonev, B. Militzer "Properties of Dense Fluid Hydrogen and Helium in Giant Gas Planets" Contrib. Plasma Phys. 47, 4-5, 375 (2007)


  66. J. Garcia Sucerquia, W. Xu, S.K. Jericho, M.H. Jericho, I. Tamblyn, H.J. Kreuzer "Digital in line holography: 4-D imaging and tracking of microstructures and organisms in microfluidics and biology" ICO20: Biomedical Optics, Proc. SPIE 6026, 267-275, (2006, undergraduate work)
  67. I. Tamblyn and B. Paton "Sands of Time", Canadian Undergraduate Physics Journal, 4:13-16 (2005, undergraduate work)

    Unfinised tales

  • Electronic Structure of Liquid Water and a Platinum Surface, (open access link)
  • Phase space sampling and operator confidence with generative adversarial networks [(open access link)] (2019)
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