Publication

Quantum chemical studies of reactive species in water

Publications associées (30)

Toward Reliable Human Pose Forecasting With Uncertainty

Alexandre Massoud Alahi, Saeed Saadatnejad, Taylor Ferdinand Mordan, Parham Saremi

Recently, there has been an arms race of pose forecasting methods aimed at solving the spatio-temporal task of predicting a sequence of future 3D poses of a person given a sequence of past observed ones. However, the lack of unified benchmarks and limited ...

2024

ZigZag: Universal Sampling-free Uncertainty Estimation Through Two-Step Inference

Nikita Durasov, Nik Joel Dorndorf, Minh Hieu Lê

Whereas the ability of deep networks to produce useful predictions on many kinds of data has been amply demonstrated, estimating the reliability of these predictions remains challenging. Sampling approaches such as MC-Dropout and Deep Ensembles have emerge ...

2024

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Sakthi Priya Amirtharaj

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

EPFL2024

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Mathias Dankl

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

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Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

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Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Design of an Open-Loop Pile-Oscillation Program in the CROCUS Reactor

Andreas Pautz, Vincent Pierre Lamirand, Thomas Jean-François Ligonnet, Axel Guy Marie Laureau

As a follow-up to the CEA-EPFL PETALE experimental program on stainless steel nuclear data, the EPFL initiated an open-loop pile-oscillation experimental program in the CROCUS reactor: BLOOM. A reproduction of the critical experiments of PETALE, the progra ...

2024

Collective motion in a sheet of microswimmers

Viktor Skultéty

Self-propelled particles such as bacteria or algae swimming through a fluid are non-equilibrium systems where particle motility breaks microscopic detailed balance, often resulting in large-scale collective motion. Previous theoretical work has identified ...

Nature Portfolio2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

Federated learning with uncertainty-based client clustering for fleet-wide fault diagnosis

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Operators from various industries have been pushing the adoption of wireless sensing nodes for industrial monitoring, and such efforts have produced sizeable condition monitoring datasets that can be used to build diagnosis algorithms capable of warning ma ...

2024