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Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...
Thorium nitrides are likely intermediates in the reported cleavage and functionalization of dinitrogen by molecular thorium complexes and are attractive compounds for the study of multiple bond formation in f-element chemistry, but only one example of thor ...
The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...
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), ...
The number of materials or molecules that can be created by combining different chemical elements in various proportions and spatial arrangements is enormous. Computational chemistry can be used to generate databases containing billions of potential struct ...
We generalize the hidden-fermion family of neural network quantum states to encompass both continuous and discrete degrees of freedom and solve the nuclear many-body Schrodinger equation in a systematically improvable fashion. We demonstrate that adding hi ...
Characterizing and understanding spatial variability in water quality for a variety of chemical elements is an issue for present and future water resource management. However, most studies of spatial variability in water quality focus on a single element a ...
Conversational interfaces have recently become a ubiquitous element in both the personal sphere by easing access to services, and industrial environments by the automation of services, improved customer support and its corresponding cost savings. However, ...
Bi-stable charge-neutral iron(II) spin-crossover (SCO) complexes are a class of switchable molecular materials proposed for molecule-based switching and memory applications. In this study, we report on the SCO behavior of a series of iron(II) complexes com ...
