Publications related to Impact of quantum-chemical metrics on the machine learning prediction of electron density

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

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

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

Mohammad Khaja Nazeeruddin

Herein, machine learning (ML) models using multiple linear regression (MLR), support vector regression (SVR), random forest (RF) and artificial neural network (ANN) are developed and compared to predict the output features viz. specific capacitance (Csp), ...

Elsevier Science Sa2024

Quantifying the Unknown: Data-Driven Approaches and Applications in Energy Systems

Paul Scharnhorst

In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...

EPFL2024

Random matrix methods for high-dimensional machine learning models

Antoine Philippe Michel Bodin

In the rapidly evolving landscape of machine learning research, neural networks stand out with their ever-expanding number of parameters and reliance on increasingly large datasets. The financial cost and computational resources required for the training p ...

EPFL2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

CloudProphet: A Machine Learning-Based Performance Prediction for Public Clouds

David Atienza Alonso, Marina Zapater Sancho, Luis Maria Costero Valero, Darong Huang, Ali Pahlevan

Computing servers have played a key role in developing and processing emerging compute-intensive applications in recent years. Consolidating multiple virtual machines (VMs) inside one server to run various applications introduces severe competence for limi ...

2024

Multi-machine benchmark of the self-consistent 1D scrape-off layer model DIV1D from stagnation point to target with SOLPS-ITER

Holger Reimerdes

This paper extends a 1D dynamic physics-based model of the scrape-off layer (SOL) plasma, DIV1D, to include the core SOL and possibly a second target. The extended model is benchmarked on 1D mapped SOLPS-ITER simulations to find input settings for DIV1D th ...

Iop Publishing Ltd2024

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Lorenzo Monacelli, Ji Dai

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Amer Physical Soc2024

Machine Learning for Screening Small Molecules as Passivation Materials for Enhanced Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Bin Ding, Xianfu Zhang, Bo Chen, Chaohui Li, Yan Liu

Utilization of small molecules as passivation materials for perovskite solar cells (PSCs) has gained significant attention recently, with hundreds of small molecules demonstrating passivation effects. In this study, a high-accuracy machine learning model i ...

Wiley-VCH Verlag Gmbh2024