Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches

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Publications associées (31)

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

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Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

incentive Mechanism Design for Responsible Data Governance: A Large-Scale Field Experiment

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A crucial building block of responsible artificial intelligence is responsible data governance, including data collection. Its importance is also underlined in the latest EU regulations. The data should be of high quality, foremost correct and representati ...

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MULTI-TASK CURRICULUM LEARNING FOR PARTIALLY LABELED DATA

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Incomplete labels are common in multi-task learning for biomedical applications due to several practical difficulties, e.g., expensive annotation efforts by experts, limit of data collection, different sources of data. A naive approach to enable joint lear ...

IEEE2023

Community-based reconstruction and simulation of a full-scale model of region CA1 of rat hippocampus

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Exploration-based model learning with self-attention for risk-sensitive robot control

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Model-based reinforcement learning for robot control offers the advantages of overcoming concerns on data collection and iterative processes for policy improvement in model-free methods. However, both methods use exploration strategy relying on heuristics ...

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Toward contactless human thermal monitoring: A framework for Machine Learning-based human thermo-physiology modeling augmented with computer vision

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The transition towards a human-centered indoor climate is beneficial from occupants’ thermal comfort and from an energy reduction perspective. However, achieving this goal requires the knowledge of the thermal state of individuals at the level of body part ...

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Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

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We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

Academic Press Inc Elsevier Science2023

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

Oleg Boyarkine, Andrei Zviagin

Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...

Washington2023

Dataset for the evaluation of student-level outcomes of a primary school Computer Science curricular reform

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The associated peer reviewed article that will appear in the International Journal of STEM education : El-Hamamsy, L., Bruno, B., Audrin, C., Chevalier, M., Avry S., Dehler Zufferey, J., and Mondada, F. (2023). How are Primary School Computer Science Curri ...

Zenodo2023

Arbitrary Decisions are a Hidden Cost of Differentially Private Training

Bogdan Kulynych, Carmela González Troncoso

Mechanisms used in privacy-preserving machine learning often aim to guarantee differential privacy (DP) during model training. Practical DP-ensuring training methods use randomization when fitting model parameters to privacy-sensitive data (e.g., adding Ga ...

Assoc Computing Machinery2023

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Nadir Roman Guerrero

Mustafa Kerem Kurban

Joni Henrikki Herttuainen

Pranav Rai

Elvis Boci

The CA1 region of the hippocampus is one of the most studied regions of the rodent brain, thought to play an important role in cognitive functions such as memory and spatial navigation. Despite a wealth of experimental data on its structure and function, i ...

2024