Publication

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements

Related publications (31)

Efficient and insightful descriptors for representing molecular and material space

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Partial discharge localization in power transformer tanks using machine learning methods

Farhad Rachidi-Haeri, Marcos Rubinstein, Hamidreza Karami

This paper presents a comparison of machine learning (ML) methods used for three-dimensional localization of partial discharges (PD) in a power transformer tank. The study examines ML and deep learning (DL) methods, ranging from support vector machines (SV ...

Nature Publishing Group2024

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

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

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

Ksenia Briling

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

Influence of Ventilation on Formation and Growth of 1-20 nm Particles via Ozone-Human Chemistry

Dusan Licina, Shen Yang, Marouane Merizak, Meixia Zhang

Ozone reaction with human surfaces is an important source of ultrafine particles indoors. However, 1-20 nm particles generated from ozone-human chemistry, which mark the first step of particle formation and growth, remain understudied. Ventilation and indo ...

Amer Chemical Soc2024

Few-shot Learning for Efficient and Effective Machine Learning Model Adaptation

Arnout Jan J Devos

Machine learning (ML) enables artificial intelligent (AI) agents to learn autonomously from data obtained from their environment to perform tasks. Modern ML systems have proven to be extremely effective, reaching or even exceeding human intelligence. Altho ...

EPFL2024

Topics in statistical physics of high-dimensional machine learning

Hugo Chao Cui

In the past few years, Machine Learning (ML) techniques have ushered in a paradigm shift, allowing the harnessing of ever more abundant sources of data to automate complex tasks. The technical workhorse behind these important breakthroughs arguably lies in ...

EPFL2024

Neurobiological and metabolic basis of motivation and effort-based decision-making - A human 1H-MRS, fMRI and machine learning study

Arthur Barakat

Motivation is a multifaceted phenomenon that we explore within the framework of decision-making. Through this cognitive process, actions are directed towards specific goals by performing a trade-off between the cost and benefit of an action. The dorsomedia ...

EPFL2024

Novel theory and potential applications of central diastolic pressure decay time constant

Nikolaos Stergiopoulos, Georgios Rovas, Sokratis Anagnostopoulos, Vasiliki Bikia, Patrick Segers

Central aortic diastolic pressure decay time constant ( ) is according to the two-element Windkessel model equal to the product of total peripheral resistance (R) times total arterial compliance (C ). As such, it is related to arterial stiffness, which has ...

2024