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![Cu-d and O-px/y orbitals in the CuO plane of the cuprate superconductors](/sites/default/files/styles/list_page_thumbnail/public/2021-03/2021-03_BES_Highlight_Maier_0.jpg?h=e1585ed0&itok=lmniq_aA)
Quantum Monte Carlo simulations reveal that Cooper pairs in the cuprate high-Tc superconductors are composed of electron holes on the Cu-d orbital and on the bonding molecular orbital constructed from the four surrounding O-p orbitals.
![Training runs with molecules of 20 atoms or less. Results are shown for control (blue) and drug replacement with recombination (green). A) Histogram showing number of new molecules produced in control run for different drug-likeness scores. B) Histogram showing number of new molecules produced in our approach using updates to the training data for different drug-likeness scores. C) A few sample new molecules from the drug replacement with recombination run. CSED ORNL Computational Sciences and Engineering](/sites/default/files/styles/list_page_thumbnail/public/2021-05/gans_csed_ornl.png?h=8681913c&itok=yes9lN-i)
Generative machine learning models, including GANs (Generative Adversarial Networks), are a powerful tool toward searching chemical space for desired functionalities.
![This figure illustrates our workflow for combining transfer learning and self-training to improve performance on biomedical NER tasks. CSED ORNL Computational Sciences and Engineering](/sites/default/files/styles/list_page_thumbnail/public/2022-02/a_pre-training_and_self-training_approach_for_biomedical_named_entity_recognition.png?h=2d435d45&itok=QBdj5pa5)
A team at ORNL has demonstrated that the combination of transfer learning and semi-supervised learning can significantly reduce the amount of labeled data required to obtain strong performance in biomedical named entity recognition (NER) tasks.
![Radiofrequency pulse is an approach to control Rabi oscillation for quantum optics, MRI, etc. The ORNL method enables the ideal location of photon measurements in the pulse frequency and duration space to achieve a Rabi oscillation with desired Rabi and detuning frequencies. Left: the designed measurement points (from pink dots to red dots). Right: the evolution of the posterior distribution (the blue clouds) with the increase of measurement from 1 to 500. Computer Science and Mathematics CSMD ORNL](/sites/default/files/styles/list_page_thumbnail/public/2021-05/a_novel_method_for_bayesian_experimental_design_with_implicit_models.png?h=08c29538&itok=LmjpLXrG)
ORNL researchers developed a stochastic approximate gradient ascent method to reduce posterior uncertainty in Bayesian experimental design involving implicit models.
![The architecture of the Plexus resilient runtime system interfacing with programming model runtimes, libraries, system monitoring, and job and resource management. Computer Science and Mathematics Division CSMD ORNL](/sites/default/files/styles/list_page_thumbnail/public/2021-05/plexus-_a_pattern-oriented_runtime_system_architecture_for_resilient_extreme-scale_high-performance_computing_systems.png?h=8bd7d9f2&itok=AhEKp7Fp)
A team of researchers from Oak Ridge National Laboratory (ORNL) designed, implemented, and evaluated a high-performance computing (HPC) runtime system.
![SC18 Gordon Bell Award](/sites/default/files/styles/list_page_thumbnail/public/SC18_20181115_AWARDS-120.jpg?itok=1FfUsPh4)
Two US Department of Energy (DOE) National Laboratories were recently awarded the 2018 Association for Computing Machinery’s (ACM’s) Gordon Bell Prize for work done on the Oak Ridge Leadership Computing Facility’s (OLCF’s) Summit supercomputer, the most