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Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

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Distributional Regression and Autoregression via Optimal Transport

Laya Ghodrati

We present a framework for performing regression when both covariate and response are probability distributions on a compact and convex subset of

\R^d

. Our regression model is based on the theory of optimal transport and links the conditional Fr'echet m ...

EPFL2023

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Graph Chatbot

Chat with Graph Search

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Bayes-optimal Learning of Deep Random Networks of Extensive-width

Distributional Regression and Autoregression via Optimal Transport

A recipe for cracking the quantum scaling limit with machine learned electron densities

Scaling behavior of bedload transport: what if Bagnold was right?

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

Predicting hot-electron free energies from ground-state data

Polarons free from many-body self-interaction in density functional theory

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Bayes-optimal Learning of Deep Random Networks of Extensive-width

A recipe for cracking the quantum scaling limit with machine learned electron densities

Scaling behavior of bedload transport: what if Bagnold was right?

Distributional Regression and Autoregression via Optimal Transport

Predicting hot-electron free energies from ground-state data

Polarons free from many-body self-interaction in density functional theory

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides