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Incorporating long-range physics in atomic-scale machine learning

Publications associées (38)

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Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Transferable Machine-Learning Model of the Electron Density

Michele Ceriotti, Alberto Fabrizio, David Mark Wilkins, Benjamin André René Meyer, Andrea Grisafi

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Language Independent Query by Example Spoken Term Detection

Dhananjay Ram

Language independent query-by-example spoken term detection (QbE-STD) is the problem of retrieving audio documents from an archive, which contain a spoken query provided by a user. This is usually casted as a hypothesis testing and pattern matching problem ...

EPFL2019

Electron density learning of non-covalent systems

Michele Ceriotti, Alberto Fabrizio, Benjamin André René Meyer, Andrea Grisafi

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

ROYAL SOC CHEMISTRY2019

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Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...

2019

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Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes it possible to im ...

2018

This project has been done on the development of a monolithic fiber-based electric field sensor, with a focus on establishing a reliable, cost-effective, and scalable production cycle to be implemented initially at a pilot and consequently at an industrial ...

2018

Grain boundaries and quantum transport in monolayer MoS2

Kolyo Marinov

The growing research on two-dimensional materials reveals their exceptional physical properties and enormous potential for future applications and investigation of advanced physics phenomena. They represent the ultimate limit in terms of active channel thi ...

EPFL2018

Unsupervised Learning of Phase-Change-Based Neuromorphic Systems

Stanislaw Andrzej Wozniak

Neuromorphic systems provide brain-inspired methods of computing. In a neuromorphic architecture, inputs are processed by a network of neurons receiving operands through synaptic interconnections, tuned in the process of learning. Neurons act simultaneousl ...

EPFL2017

We develop approximate inference and learning methods for facilitating the use of probabilistic modeling techniques motivated by applications in two different areas. First, we consider the ill-posed inverse problem of recovering an image from an underdeter ...

EPFL2017