Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction P Schwaller, T Laino, T Gaudin, P Bolgar, CA Hunter, C Bekas, AA Lee ACS central science 5 (9), 1572-1583, 2019 | 644 | 2019 |

Bagan: Data augmentation with balancing gan G Mariani, F Scheidegger, R Istrate, C Bekas, C Malossi arXiv preprint arXiv:1803.09655, 2018 | 370 | 2018 |

Mixed-precision in-memory computing M Le Gallo, A Sebastian, R Mathis, M Manica, H Giefers, T Tuma, C Bekas, ... Nature Electronics 1 (4), 246-253, 2018 | 366 | 2018 |

“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models P Schwaller, T Gaudin, D Lanyi, C Bekas, T Laino Chemical science 9 (28), 6091-6098, 2018 | 366 | 2018 |

Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy P Schwaller, R Petraglia, V Zullo, VH Nair, RA Haeuselmann, R Pisoni, ... Chemical science 11 (12), 3316-3325, 2020 | 256 | 2020 |

An estimator for the diagonal of a matrix C Bekas, E Kokiopoulou, Y Saad Applied numerical mathematics 57 (11-12), 1214-1229, 2007 | 229 | 2007 |

An extreme-scale implicit solver for complex PDEs: highly heterogeneous flow in earth's mantle J Rudi, ACI Malossi, T Isaac, G Stadler, M Gurnis, PWJ Staar, Y Ineichen, ... Proceedings of the international conference for high performance computing …, 2015 | 167 | 2015 |

11 PFLOP/s simulations of cloud cavitation collapse D Rossinelli, B Hejazialhosseini, P Hadjidoukas, C Bekas, A Curioni, ... Proceedings of the International Conference on High Performance Computing …, 2013 | 91 | 2013 |

Low cost high performance uncertainty quantification C Bekas, A Curioni, I Fedulova Proceedings of the 2nd Workshop on High Performance Computational Finance, 1-8, 2009 | 80 | 2009 |

Computing smallest singular triplets with implicitly restarted Lanczos bidiagonalization E Kokiopoulou, C Bekas, E Gallopoulos Applied numerical mathematics 49 (1), 39-61, 2004 | 77 | 2004 |

Corpus conversion service: A machine learning platform to ingest documents at scale PWJ Staar, M Dolfi, C Auer, C Bekas Proceedings of the 24th ACM SIGKDD International Conference on Knowledge …, 2018 | 74 | 2018 |

A new energy aware performance metric C Bekas, A Curioni Computer Science-Research and Development 25 (3), 187-195, 2010 | 73 | 2010 |

Tapas: Train-less accuracy predictor for architecture search R Istrate, F Scheidegger, G Mariani, D Nikolopoulos, C Bekas, ... Proceedings of the AAAI conference on artificial intelligence 33 (01), 3927-3934, 2019 | 70 | 2019 |

Computation of smallest eigenvalues using spectral Schur complements C Bekas, Y Saad SIAM Journal on Scientific Computing 27 (2), 458-481, 2005 | 62 | 2005 |

Computation of large invariant subspaces using polynomial filtered Lanczos iterations with applications in density functional theory C Bekas, E Kokiopoulou, Y Saad SIAM Journal on Matrix Analysis and Applications 30 (1), 397-418, 2008 | 47 | 2008 |

Efficient image dataset classification difficulty estimation for predicting deep-learning accuracy F Scheidegger, R Istrate, G Mariani, L Benini, C Bekas, C Malossi The Visual Computer 37 (6), 1593-1610, 2021 | 45 | 2021 |

Cobra: Parallel path following for computing the matrix pseudospectrum C Bekas, E Gallopoulos Parallel Computing 27 (14), 1879-1896, 2001 | 42 | 2001 |

Analyzing the energy-efficiency of sparse matrix multiplication on heterogeneous systems: A comparative study of GPU, Xeon Phi and FPGA H Giefers, P Staar, C Bekas, C Hagleitner 2016 IEEE International Symposium on Performance Analysis of Systems and …, 2016 | 39 | 2016 |

Accelerating data uncertainty quantification by solving linear systems with multiple right-hand sides V Kalantzis, C Bekas, A Curioni, E Gallopoulos Numerical Algorithms 62, 637-653, 2013 | 38 | 2013 |

Preparing HPC applications for exascale: Challenges and recommendations E Abraham, C Bekas, I Brandic, S Genaim, EB Johnsen, I Kondov, ... 2015 18th International Conference on Network-Based Information Systems, 401-406, 2015 | 36 | 2015 |