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Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...
EPFL2021
Over the last two decades, data-powered machine learning (ML) tools have profoundly transformed numerous scientific fields. In computational chemistry, machine learning applications have permitted faster predictions of chemical properties and provided powe ...
EPFL2022
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In learning from demonstrations, many generative models of trajectories make simplifying assumptions of independence. Correctness is sacrificed in the name of tractability and speed of the learning phase. The ignored dependencies, which are often the kinem ...
2020
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We report a case of an uveal melanoma patient with GNAQ p.Gly48Leu who responded to MEK inhibition. At the time of the molecular analysis, the pathogenicity of the mutation was unknown. A tridimensional structural analysis showed that G alpha(q) can adopt ...
2020
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The control of molecular systems by electrical charge or light is a prerequisite for their application in nanoelectronics. Such potential has been uniquely exploited in quinone-based resorcin[4]arene cavitands that can act as molecular grippers, reversibly ...
2019
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Modern machine learning tools have shown promise in detecting symptoms of neurological disorders. However, current approaches typically train a unique classifier for each subject. This subject-specific training scheme requires long labeled recordings from ...
IEEE2021
Innovations in statistical technology, in functions including credit-screening, have raised concerns about distributional impacts across categories such as race. Theoretically, distributional effects of better statistical technology can come from greater f ...
2021
The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...
The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material and the design rules change to finding the se ...
The utility of molecular actuators in nanoelectronics requires activation of mechanical motion by electric charge at the interface with conductive surfaces. We functionalized redox-active resorcin[4]arene-quinone cavitands with thioethers as surface-anchor ...
