Rutherford model

Robustness of Local Predictions in Atomistic Machine Learning Models

Michele Ceriotti, Federico Grasselli, Chiheb Ben Mahmoud, Sanggyu Chong

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven si ...

Amer Chemical Soc2023

Estimating flexibility preferences to resolve temporal scheduling conflicts in activity-based modelling

Michel Bierlaire, Timothy Michael Hillel, Janody Pougala

This paper presents a novel activity-based demand model that combines an optimisation framework for continuous temporal scheduling decisions (i.e. activity timings and durations) with traditional discrete choice models for non-temporal choice dimensions (i ...

SPRINGER2022

How are small endohedral silicon clusters stabilized?

Anne-Clémence Corminboeuf, Fabrice Avaltroni

Clusters in the (Be, B, C)@Si-n((0,1,2+)) (n = 6-10) series, isoelectronic to Si-n(2-), present multiple symmetric structures, including rings, cages and open structures, which the doping atom stabilizes using contrasting bonding mechanisms. The most strik ...

Royal Society of Chemistry2012

Particle dynamics in high-Alpine proglacial reservoirs modified by pumped-storage operation

Alfred Johny Wüest

Temperature and suspended particle distribution were surveyed and modeled in two high-Alpine reservoirs in Switzerland, connected by pumped-storage operations for similar to 30 years. Due to different glacier coverage of the catchments, the two reservoirs ...

Amer Geophysical Union2011

Method and system for automatic objects localization

Pierre Vandergheynst, Alexandre Massoud Alahi, Mohammad Golbabaee

A method for automatic localization of objects in a mask. The method includes building a dictionary or atoms, wherein each atom models the presence of one object at one location and iteratively determining the atom of said dictionary which is best correlat ...

2010