Unified theory of atom-centered representations and message-passing machine-learning schemes

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Related publications (32)

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Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Ganna Gryn'ova, Juliette Veronique Schleicher

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

AMER CHEMICAL SOC2023

Saliency prediction in 360° architectural scenes: Performance and impact of daylight variations

Marilyne Andersen, Sabine Süsstrunk, Caroline Karmann, Kynthia Chamilothori, Seungryong Kim, Bahar Aydemir

Saliency models are image-based prediction models that estimate human visual attention. Such models, when applied to architectural spaces, could pave the way for design decisions where visual attention is taken into account. In this study, we tested the pe ...

2023

First-Principles Thermodynamics of CsSnI3

Nicola Marzari, Lorenzo Monacelli

CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...

AMER CHEMICAL SOC2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Erbium and thulium on MgO(100)/Ag(100) as candidates for single atom qubits

Harald Brune, François Patthey, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha, Edgar Fernandes

Lanthanide atoms on surfaces are an exceptional platform for atomic-scale magnetic information storage. However, their potential as qubits remains unexplored due to the limited number of experimental setups that can coherently drive the spins of single ada ...

AMER PHYSICAL SOC2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Direct Observation of the Phase Transition in C60 Fullerene

Chengcheng Yan

In the third study, the order-disorder phase transition of single-crystal C60 is studied using time-resolved electron microscopy. Solid C60 undergoes a first-order phase transition upon heating to 260 K. This is a structural transition from the low-tempera ...

EPFL Infoscience2023

Deep excavation of the impact from endogenous and exogenous uncertainties on long-term energy planning

François Maréchal, Xiang Li

Endogenous and exogenous uncertainties exert significant influences on energy planning. In this study, we propose a systematic methodology to excavate the uncertainty space, by combining mix-integer linear programming (MILP), Monte Carlo simulation, and ma ...

ELSEVIER2023

Study of correlations between LOC/SOC transition, intrinsic toroidal rotation reversal and TEM/ITG bifurcation with different working gases in TCV

Basil Duval, Filippo Bagnato, Aylwin Iantchenko, Oleg Krutkin

The effects of different working gases on the transition from linear ohmic confinement (LOC) regime to saturated ohmic confinement (SOC) regime and its relation to the intrinsic toroidal rotation reversal phenomenon were explored in the TCV tokamak. The en ...

IOP Publishing Ltd2023

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

On the (Im)possibility of Commitment over Gaussian Unfair Noisy Channels

Anuj Kumar Yadav

Commitment is a key primitive which resides at the heart of several cryptographic protocols. Noisy channels can help realize information-theoretically secure commitment schemes; however, their imprecise statistical characterization can severely impair such ...

2023